I: pbuilder: network access will be disabled during build I: Current time: Thu Jul 21 01:43:01 +14 2022 I: pbuilder-time-stamp: 1658317381 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: using eatmydata during job I: Copying source file I: copying [openbabel_3.1.1+dfsg-6.dsc] I: copying [./openbabel_3.1.1+dfsg.orig.tar.xz] I: copying [./openbabel_3.1.1+dfsg-6.debian.tar.xz] I: Extracting source gpgv: unknown type of key resource 'trustedkeys.kbx' gpgv: keyblock resource '/tmp/dpkg-verify-sig.GEsAdUhT/trustedkeys.kbx': General error gpgv: Signature made Fri Jun 11 03:23:29 2021 +14 gpgv: using RSA key 772292F6F7AC85FAE041D41EE5F43F9C2734F287 gpgv: issuer "merkys@debian.org" gpgv: Can't check signature: No public key dpkg-source: warning: failed to verify signature on ./openbabel_3.1.1+dfsg-6.dsc dpkg-source: info: extracting openbabel in openbabel-3.1.1+dfsg dpkg-source: info: unpacking openbabel_3.1.1+dfsg.orig.tar.xz dpkg-source: info: unpacking openbabel_3.1.1+dfsg-6.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying remove_link_top.diff dpkg-source: info: applying 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85.patch dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/src/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/CMakeLists.txt more than once dpkg-source: warning: diff 'openbabel-3.1.1+dfsg/debian/patches/2315.patch' patches file openbabel-3.1.1+dfsg/OpenBabel3Config.cmake.in more than once dpkg-source: info: applying 2315.patch dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/3979/tmp/hooks/D01_modify_environment starting debug: Running on ionos16-i386. 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/3979/tmp/hooks/D01_modify_environment finished I: user script /srv/workspace/pbuilder/3979/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]="i686-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=i386 DEBIAN_FRONTEND=noninteractive DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=18' DIRSTACK=() DISTRIBUTION= EUID=0 FUNCNAME=([0]="Echo" [1]="main") GROUPS=() HOME=/root HOSTNAME=i-capture-the-hostname HOSTTYPE=i686 HOST_ARCH=i386 IFS=' ' INVOCATION_ID=fbaee5f77b264447889faa2aec52450a LANG=C LANGUAGE=de_CH:de LC_ALL=C LD_LIBRARY_PATH=/usr/lib/libeatmydata LD_PRELOAD=libeatmydata.so MACHTYPE=i686-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=3979 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.5RHRyTc79e/pbuilderrc_R3aD --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.5RHRyTc79e/b2 --logfile b2/build.log --extrapackages usrmerge openbabel_3.1.1+dfsg-6.dsc' SUDO_GID=112 SUDO_UID=107 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 4.19.0-16-amd64 #1 SMP Debian 4.19.181-1 (2021-03-19) x86_64 GNU/Linux I: ls -l /bin total 5776 -rwxr-xr-x 1 root root 1367848 Feb 25 2021 bash -rwxr-xr-x 3 root root 38280 Jul 21 2020 bunzip2 -rwxr-xr-x 3 root root 38280 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 38280 Jul 21 2020 bzip2 -rwxr-xr-x 1 root root 17768 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 38824 Sep 23 2020 cat -rwxr-xr-x 1 root root 71624 Sep 23 2020 chgrp -rwxr-xr-x 1 root root 67528 Sep 23 2020 chmod -rwxr-xr-x 1 root root 75752 Sep 23 2020 chown -rwxr-xr-x 1 root root 157960 Sep 23 2020 cp -rwxr-xr-x 1 root root 128724 Dec 11 2020 dash -rwxr-xr-x 1 root root 124904 Sep 23 2020 date -rwxr-xr-x 1 root root 92172 Sep 23 2020 dd -rwxr-xr-x 1 root root 100752 Sep 23 2020 df -rwxr-xr-x 1 root root 153964 Sep 23 2020 dir -rwxr-xr-x 1 root root 83644 Feb 8 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 34664 Sep 23 2020 echo -rwxr-xr-x 1 root root 28 Nov 10 2020 egrep -rwxr-xr-x 1 root root 34664 Sep 23 2020 false -rwxr-xr-x 1 root root 28 Nov 10 2020 fgrep -rwxr-xr-x 1 root root 71928 Feb 8 2021 findmnt -rwsr-xr-x 1 root root 30112 Feb 27 2021 fusermount -rwxr-xr-x 1 root root 210488 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 100952 Mar 3 2021 gzip -rwxr-xr-x 1 root root 21916 Nov 8 2019 hostname -rwxr-xr-x 1 root root 83980 Sep 23 2020 ln -rwxr-xr-x 1 root root 55572 Feb 8 2020 login -rwxr-xr-x 1 root root 153964 Sep 23 2020 ls -rwxr-xr-x 1 root root 153124 Feb 8 2021 lsblk -rwxr-xr-x 1 root root 96328 Sep 23 2020 mkdir -rwxr-xr-x 1 root root 79912 Sep 23 2020 mknod -rwxr-xr-x 1 root root 47048 Sep 23 2020 mktemp -rwxr-xr-x 1 root root 58920 Feb 8 2021 more -rwsr-xr-x 1 root root 50720 Feb 8 2021 mount -rwxr-xr-x 1 root root 13856 Feb 8 2021 mountpoint -rwxr-xr-x 1 root root 157996 Sep 23 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 38824 Sep 23 2020 pwd lrwxrwxrwx 1 root root 4 Feb 25 2021 rbash -> bash -rwxr-xr-x 1 root root 46984 Sep 23 2020 readlink -rwxr-xr-x 1 root root 75720 Sep 23 2020 rm -rwxr-xr-x 1 root root 46984 Sep 23 2020 rmdir -rwxr-xr-x 1 root root 22292 Sep 28 2020 run-parts -rwxr-xr-x 1 root root 125036 Dec 23 2018 sed lrwxrwxrwx 1 root root 4 Jul 21 01:43 sh -> bash lrwxrwxrwx 1 root root 4 Jul 20 05:46 sh.distrib -> dash -rwxr-xr-x 1 root root 34696 Sep 23 2020 sleep -rwxr-xr-x 1 root root 83880 Sep 23 2020 stty -rwsr-xr-x 1 root root 79396 Feb 8 2021 su -rwxr-xr-x 1 root root 34696 Sep 23 2020 sync -rwxr-xr-x 1 root root 602584 Feb 17 2021 tar -rwxr-xr-x 1 root root 13860 Sep 28 2020 tempfile -rwxr-xr-x 1 root root 108520 Sep 23 2020 touch -rwxr-xr-x 1 root root 34664 Sep 23 2020 true -rwxr-xr-x 1 root root 17768 Feb 27 2021 ulockmgr_server -rwsr-xr-x 1 root root 30236 Feb 8 2021 umount -rwxr-xr-x 1 root root 34664 Sep 23 2020 uname -rwxr-xr-x 2 root root 2346 Mar 3 2021 uncompress -rwxr-xr-x 1 root root 153964 Sep 23 2020 vdir -rwxr-xr-x 1 root root 63024 Feb 8 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/3979/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: i386 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: cmake, debhelper-compat (= 12), dh-python, doxygen, ghostscript, graphviz, libboost-all-dev, libcairo2-dev, libcoordgen-dev, libeigen3-dev, libinchi-dev, libmaeparser-dev, libperl-dev, libwxgtk3.0-gtk3-dev, libxml2-dev, pkg-config, python3-all, python3-dev, python3-setuptools, rapidjson-dev, swig, texlive-binaries, texlive-latex-base, texlive-latex-extra, zlib1g-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 ... 19675 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 cmake; however: Package cmake is not installed. pbuilder-satisfydepends-dummy depends on debhelper-compat (= 12); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on doxygen; however: Package doxygen is not installed. pbuilder-satisfydepends-dummy depends on ghostscript; however: Package ghostscript is not installed. pbuilder-satisfydepends-dummy depends on graphviz; however: Package graphviz is not installed. pbuilder-satisfydepends-dummy depends on libboost-all-dev; however: Package libboost-all-dev is not installed. pbuilder-satisfydepends-dummy depends on libcairo2-dev; however: Package libcairo2-dev is not installed. pbuilder-satisfydepends-dummy depends on libcoordgen-dev; however: Package libcoordgen-dev is not installed. pbuilder-satisfydepends-dummy depends on libeigen3-dev; however: Package libeigen3-dev is not installed. pbuilder-satisfydepends-dummy depends on libinchi-dev; however: Package libinchi-dev is not installed. pbuilder-satisfydepends-dummy depends on libmaeparser-dev; however: Package libmaeparser-dev is not installed. pbuilder-satisfydepends-dummy depends on libperl-dev; however: Package libperl-dev is not installed. pbuilder-satisfydepends-dummy depends on libwxgtk3.0-gtk3-dev; however: Package libwxgtk3.0-gtk3-dev is not installed. pbuilder-satisfydepends-dummy depends on libxml2-dev; however: Package libxml2-dev is not installed. pbuilder-satisfydepends-dummy depends on pkg-config; however: Package pkg-config is not installed. pbuilder-satisfydepends-dummy depends on python3-all; however: Package python3-all is not installed. pbuilder-satisfydepends-dummy depends on python3-dev; however: Package python3-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-setuptools; however: Package python3-setuptools is not installed. pbuilder-satisfydepends-dummy depends on rapidjson-dev; however: Package rapidjson-dev is not installed. pbuilder-satisfydepends-dummy depends on swig; however: Package swig is not installed. pbuilder-satisfydepends-dummy depends on texlive-binaries; however: Package texlive-binaries is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-base; however: Package texlive-latex-base is not installed. pbuilder-satisfydepends-dummy depends on texlive-latex-extra; however: Package texlive-latex-extra is not installed. pbuilder-satisfydepends-dummy depends on zlib1g-dev; however: Package zlib1g-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: adwaita-icon-theme{a} autoconf{a} automake{a} autopoint{a} autotools-dev{a} bsdextrautils{a} cmake{a} cmake-data{a} dbus{a} dbus-user-session{a} dconf-gsettings-backend{a} dconf-service{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} dmsetup{a} doxygen{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-lmodern{a} fonts-urw-base35{a} gettext{a} gettext-base{a} gfortran-10{a} ghostscript{a} glib-networking{a} glib-networking-common{a} glib-networking-services{a} graphviz{a} groff-base{a} gsettings-desktop-schemas{a} gtk-update-icon-cache{a} hicolor-icon-theme{a} ibverbs-providers{a} icu-devtools{a} intltool-debian{a} libapache-pom-java{a} libapparmor1{a} libarchive-zip-perl{a} libarchive13{a} libargon2-1{a} libatk-bridge2.0-0{a} libatk1.0-0{a} libatk1.0-data{a} libatspi2.0-0{a} libavahi-client3{a} libavahi-common-data{a} libavahi-common3{a} libblkid-dev{a} libboost-all-dev{a} libboost-atomic-dev{a} libboost-atomic1.74-dev{a} libboost-atomic1.74.0{a} libboost-chrono-dev{a} libboost-chrono1.74-dev{a} libboost-chrono1.74.0{a} libboost-container-dev{a} libboost-container1.74-dev{a} libboost-container1.74.0{a} libboost-context-dev{a} libboost-context1.74-dev{a} libboost-context1.74.0{a} libboost-coroutine-dev{a} libboost-coroutine1.74-dev{a} libboost-coroutine1.74.0{a} libboost-date-time-dev{a} libboost-date-time1.74-dev{a} libboost-date-time1.74.0{a} libboost-dev{a} libboost-exception-dev{a} libboost-exception1.74-dev{a} libboost-fiber-dev{a} libboost-fiber1.74-dev{a} libboost-fiber1.74.0{a} libboost-filesystem-dev{a} libboost-filesystem1.74-dev{a} libboost-filesystem1.74.0{a} libboost-graph-dev{a} libboost-graph-parallel-dev{a} libboost-graph-parallel1.74-dev{a} libboost-graph-parallel1.74.0{a} libboost-graph1.74-dev{a} libboost-graph1.74.0{a} libboost-iostreams-dev{a} libboost-iostreams1.74-dev{a} libboost-locale-dev{a} libboost-locale1.74-dev{a} libboost-locale1.74.0{a} libboost-log-dev{a} libboost-log1.74-dev{a} libboost-log1.74.0{a} libboost-math-dev{a} libboost-math1.74-dev{a} libboost-math1.74.0{a} libboost-mpi-dev{a} libboost-mpi-python-dev{a} libboost-mpi-python1.74-dev{a} libboost-mpi-python1.74.0{a} libboost-mpi1.74-dev{a} libboost-mpi1.74.0{a} libboost-nowide-dev{a} libboost-nowide1.74-dev{a} libboost-nowide1.74.0{a} libboost-numpy-dev{a} libboost-numpy1.74-dev{a} libboost-numpy1.74.0{a} libboost-program-options-dev{a} libboost-program-options1.74-dev{a} libboost-program-options1.74.0{a} libboost-python-dev{a} libboost-python1.74-dev{a} libboost-python1.74.0{a} libboost-random-dev{a} libboost-random1.74-dev{a} libboost-random1.74.0{a} libboost-regex-dev{a} libboost-regex1.74-dev{a} libboost-regex1.74.0{a} libboost-serialization-dev{a} libboost-serialization1.74-dev{a} libboost-serialization1.74.0{a} libboost-stacktrace-dev{a} libboost-stacktrace1.74-dev{a} libboost-stacktrace1.74.0{a} libboost-system-dev{a} libboost-system1.74-dev{a} libboost-system1.74.0{a} libboost-test-dev{a} libboost-test1.74-dev{a} libboost-test1.74.0{a} libboost-thread-dev{a} libboost-thread1.74-dev{a} libboost-thread1.74.0{a} libboost-timer-dev{a} libboost-timer1.74-dev{a} libboost-timer1.74.0{a} libboost-tools-dev{a} libboost-type-erasure-dev{a} libboost-type-erasure1.74-dev{a} libboost-type-erasure1.74.0{a} libboost-wave-dev{a} libboost-wave1.74-dev{a} libboost-wave1.74.0{a} libboost1.74-dev{a} libboost1.74-tools-dev{a} libbrotli-dev{a} libbrotli1{a} libbsd0{a} libcairo-gobject2{a} libcairo-script-interpreter2{a} libcairo2{a} libcairo2-dev{a} libcap2{a} libcbor0{a} libcdt5{a} libcgraph6{a} libclang-cpp11{a} libclang1-11{a} libcolord2{a} libcommons-logging-java{a} libcommons-parent-java{a} libcoordgen-dev{a} libcoordgen1{a} libcryptsetup12{a} libcups2{a} libcurl4{a} libdatrie1{a} libdbus-1-3{a} libdconf1{a} libdebhelper-perl{a} libdeflate0{a} libdevmapper1.02.1{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm-nouveau2{a} libdrm-radeon1{a} libdrm2{a} libedit2{a} libegl-dev{a} libegl-mesa0{a} libegl1{a} libeigen3-dev{a} libelf1{a} libepoxy0{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} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi-dev{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfontbox-java{a} libfontconfig-dev{a} libfontconfig1{a} libfontconfig1-dev{a} libfreetype-dev{a} libfreetype6{a} libfreetype6-dev{a} libfribidi0{a} libgbm1{a} libgd3{a} libgdk-pixbuf-2.0-0{a} libgdk-pixbuf-xlib-2.0-0{a} libgdk-pixbuf2.0-0{a} libgdk-pixbuf2.0-common{a} libgfortran-10-dev{a} libgfortran5{a} libgl-dev{a} libgl1{a} libgl1-mesa-dev{a} libgl1-mesa-dri{a} libglapi-mesa{a} libgles-dev{a} libgles1{a} libgles2{a} libglib2.0-0{a} libglib2.0-bin{a} libglib2.0-data{a} libglib2.0-dev{a} libglib2.0-dev-bin{a} libglu1-mesa{a} libglu1-mesa-dev{a} libglvnd-dev{a} libglvnd0{a} libglx-dev{a} libglx-mesa0{a} libglx0{a} libgraphite2-3{a} libgs9{a} libgs9-common{a} libgtk-3-0{a} libgtk-3-common{a} libgts-0.7-5{a} libgvc6{a} libgvpr2{a} libharfbuzz0b{a} libhwloc-dev{a} libhwloc-plugins{a} libhwloc15{a} libibverbs-dev{a} libibverbs1{a} libice-dev{a} libice6{a} libicu-dev{a} libicu67{a} libidn11{a} libijs-0.35{a} libinchi-dev{a} libinchi1{a} libip4tc2{a} libjbig0{a} libjbig2dec0{a} libjpeg62-turbo{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-sphinxdoc{a} libjs-underscore{a} libjson-c5{a} libjson-glib-1.0-0{a} libjson-glib-1.0-common{a} libjsoncpp24{a} libkmod2{a} libkpathsea6{a} liblab-gamut1{a} liblcms2-2{a} libldap-2.4-2{a} libllvm11{a} libltdl-dev{a} libltdl7{a} liblzo2-2{a} libmaeparser-dev{a} libmaeparser1{a} libmagic-mgc{a} libmagic1{a} libmd0{a} libmount-dev{a} libmpdec3{a} libncurses6{a} libnghttp2-14{a} libnl-3-200{a} libnl-3-dev{a} libnl-route-3-200{a} libnl-route-3-dev{a} libnotify4{a} libnuma-dev{a} libnuma1{a} libopengl-dev{a} libopengl0{a} libopenjp2-7{a} libopenmpi-dev{a} libopenmpi3{a} libpam-systemd{a} libpango-1.0-0{a} libpangocairo-1.0-0{a} libpangoft2-1.0-0{a} libpaper-utils{a} libpaper1{a} libpathplan4{a} libpciaccess0{a} libpcre16-3{a} libpcre2-16-0{a} libpcre2-32-0{a} libpcre2-dev{a} libpcre2-posix2{a} libpcre3-dev{a} libpcre32-3{a} libpcrecpp0v5{a} libpdfbox-java{a} libperl-dev{a} libpipeline1{a} libpixman-1-0{a} libpixman-1-dev{a} libpmix-dev{a} libpmix2{a} libpng-dev{a} libpng16-16{a} libprocps8{a} libproxy1v5{a} libpsl5{a} libpsm-infinipath1{a} libptexenc1{a} libpthread-stubs0-dev{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.9{a} libpython3.9-dev{a} libpython3.9-minimal{a} libpython3.9-stdlib{a} librdmacm1{a} libreadline8{a} librest-0.7-0{a} librhash0{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libselinux1-dev{a} libsensors-config{a} libsensors5{a} libsepol1-dev{a} libsigsegv2{a} libsm-dev{a} libsm6{a} libsoup-gnome2.4-1{a} libsoup2.4-1{a} libssh2-1{a} libsub-override-perl{a} libsynctex2{a} libteckit0{a} libtexlua53{a} libtexluajit2{a} libthai-data{a} libthai0{a} libtiff5{a} libtool{a} libuchardet0{a} libuv1{a} libvulkan1{a} libwayland-client0{a} libwayland-cursor0{a} libwayland-egl1{a} libwayland-server0{a} libwebp6{a} libwxbase3.0-0v5{a} libwxbase3.0-dev{a} libwxgtk3.0-gtk3-0v5{a} libwxgtk3.0-gtk3-dev{a} libx11-6{a} libx11-data{a} libx11-dev{a} libx11-xcb1{a} libxau-dev{a} libxau6{a} libxaw7{a} libxcb-dri2-0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-present0{a} libxcb-render0{a} libxcb-render0-dev{a} libxcb-shm0{a} libxcb-shm0-dev{a} libxcb-sync1{a} libxcb-xfixes0{a} libxcb1{a} libxcb1-dev{a} libxcomposite1{a} libxcursor1{a} libxdamage1{a} libxdmcp-dev{a} libxdmcp6{a} libxext-dev{a} libxext6{a} libxfixes3{a} libxi6{a} libxinerama1{a} libxkbcommon0{a} libxml2{a} libxml2-dev{a} libxmu6{a} libxnvctrl0{a} libxpm4{a} libxrandr2{a} libxrender-dev{a} libxrender1{a} libxshmfence1{a} libxt6{a} libxxf86vm1{a} libz3-4{a} libzzip-0-13{a} m4{a} man-db{a} media-types{a} mpi-default-bin{a} mpi-default-dev{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} pkg-config{a} po-debconf{a} poppler-data{a} preview-latex-style{a} procps{a} python3{a} python3-all{a} python3-dev{a} python3-distutils{a} python3-lib2to3{a} python3-minimal{a} python3-pkg-resources{a} python3-setuptools{a} python3.9{a} python3.9-dev{a} python3.9-minimal{a} rapidjson-dev{a} readline-common{a} sensible-utils{a} shared-mime-info{a} swig{a} swig4.0{a} systemd{a} systemd-sysv{a} systemd-timesyncd{a} t1utils{a} tex-common{a} texlive-base{a} texlive-binaries{a} texlive-latex-base{a} texlive-latex-extra{a} texlive-latex-recommended{a} texlive-pictures{a} ucf{a} uuid-dev{a} wx-common{a} wx3.0-headers{a} x11-common{a} x11proto-dev{a} x11proto-xext-dev{a} xdg-utils{a} xkb-data{a} xorg-sgml-doctools{a} xtrans-dev{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: at-spi2-core awesome ca-certificates cinnamon curl dunst dvisvgm fonts-droid-fallback fonts-liberation gnome-flashback gnome-shell javascript-common libarchive-cpio-perl libcoarrays-openmpi-dev libfile-mimeinfo-perl libgdk-pixbuf2.0-bin libgpm2 libgtk-3-bin libgts-bin libldap-common libmail-sendmail-perl libnet-dbus-perl libnss-systemd libpng-tools librsvg2-common libsasl2-modules libx11-protocol-perl lmodern lxqt-notificationd lynx mate-notification-daemon mesa-vulkan-drivers notification-daemon notify-osd phosh plasma-workspace psmisc publicsuffix python3-jarabe ruby texlive-fonts-recommended texlive-plain-generic tk wget x11-utils x11-xserver-utils xauth xdg-user-dirs xfce4-notifyd zip 0 packages upgraded, 472 newly installed, 0 to remove and 0 not upgraded. Need to get 323 MB of archives. After unpacking 1407 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian bullseye/main i386 libapparmor1 i386 2.13.6-10 [101 kB] Get: 2 http://deb.debian.org/debian bullseye/main i386 libcap2 i386 1:2.44-1 [24.5 kB] Get: 3 http://deb.debian.org/debian bullseye/main i386 libargon2-1 i386 0~20171227-0.2 [24.1 kB] Get: 4 http://deb.debian.org/debian bullseye/main i386 dmsetup i386 2:1.02.175-2.1 [87.8 kB] Get: 5 http://deb.debian.org/debian bullseye/main i386 libdevmapper1.02.1 i386 2:1.02.175-2.1 [141 kB] Get: 6 http://deb.debian.org/debian bullseye/main i386 libjson-c5 i386 0.15-2 [45.2 kB] Get: 7 http://deb.debian.org/debian bullseye/main i386 libcryptsetup12 i386 2:2.3.5-1 [269 kB] Get: 8 http://deb.debian.org/debian bullseye/main i386 libip4tc2 i386 1.8.7-1 [35.4 kB] Get: 9 http://deb.debian.org/debian bullseye/main i386 libkmod2 i386 28-1 [61.0 kB] Get: 10 http://deb.debian.org/debian bullseye/main i386 systemd-timesyncd i386 247.3-5 [131 kB] Get: 11 http://deb.debian.org/debian bullseye/main i386 systemd i386 247.3-5 [4619 kB] Get: 12 http://deb.debian.org/debian bullseye/main i386 systemd-sysv i386 247.3-5 [113 kB] Get: 13 http://deb.debian.org/debian bullseye/main i386 libdbus-1-3 i386 1.12.20-2 [232 kB] Get: 14 http://deb.debian.org/debian bullseye/main i386 libexpat1 i386 2.2.10-2 [98.8 kB] Get: 15 http://deb.debian.org/debian bullseye/main i386 dbus i386 1.12.20-2 [250 kB] Get: 16 http://deb.debian.org/debian bullseye/main i386 bsdextrautils i386 2.36.1-7 [148 kB] Get: 17 http://deb.debian.org/debian bullseye/main i386 libuchardet0 i386 0.0.7-1 [67.9 kB] Get: 18 http://deb.debian.org/debian bullseye/main i386 groff-base i386 1.22.4-6 [952 kB] Get: 19 http://deb.debian.org/debian bullseye/main i386 libpipeline1 i386 1.5.3-1 [36.8 kB] Get: 20 http://deb.debian.org/debian bullseye/main i386 man-db i386 2.9.4-2 [1367 kB] Get: 21 http://deb.debian.org/debian bullseye/main i386 poppler-data all 0.4.10-1 [1602 kB] Get: 22 http://deb.debian.org/debian bullseye/main i386 libpython3.9-minimal i386 3.9.2-1 [801 kB] Get: 23 http://deb.debian.org/debian bullseye/main i386 python3.9-minimal i386 3.9.2-1 [1956 kB] Get: 24 http://deb.debian.org/debian bullseye/main i386 python3-minimal i386 3.9.2-3 [38.2 kB] Get: 25 http://deb.debian.org/debian bullseye/main i386 media-types all 4.0.0 [30.3 kB] Get: 26 http://deb.debian.org/debian bullseye/main i386 libmpdec3 i386 2.5.1-1 [91.9 kB] Get: 27 http://deb.debian.org/debian bullseye/main i386 readline-common all 8.1-1 [73.7 kB] Get: 28 http://deb.debian.org/debian bullseye/main i386 libreadline8 i386 8.1-1 [173 kB] Get: 29 http://deb.debian.org/debian bullseye/main i386 libpython3.9-stdlib i386 3.9.2-1 [1703 kB] Get: 30 http://deb.debian.org/debian bullseye/main i386 python3.9 i386 3.9.2-1 [466 kB] Get: 31 http://deb.debian.org/debian bullseye/main i386 libpython3-stdlib i386 3.9.2-3 [21.4 kB] Get: 32 http://deb.debian.org/debian bullseye/main i386 python3 i386 3.9.2-3 [37.9 kB] Get: 33 http://deb.debian.org/debian bullseye/main i386 sensible-utils all 0.0.14 [14.8 kB] Get: 34 http://deb.debian.org/debian bullseye/main i386 ucf all 3.0043 [74.0 kB] Get: 35 http://deb.debian.org/debian bullseye/main i386 tex-common all 6.16 [53.7 kB] Get: 36 http://deb.debian.org/debian bullseye/main i386 libncurses6 i386 6.2+20201114-2 [110 kB] Get: 37 http://deb.debian.org/debian bullseye/main i386 libprocps8 i386 2:3.3.17-5 [64.2 kB] Get: 38 http://deb.debian.org/debian bullseye/main i386 procps i386 2:3.3.17-5 [501 kB] Get: 39 http://deb.debian.org/debian bullseye/main i386 libmagic-mgc i386 1:5.39-3 [273 kB] Get: 40 http://deb.debian.org/debian bullseye/main i386 libmagic1 i386 1:5.39-3 [133 kB] Get: 41 http://deb.debian.org/debian bullseye/main i386 file i386 1:5.39-3 [69.0 kB] Get: 42 http://deb.debian.org/debian bullseye/main i386 gettext-base i386 0.21-4 [176 kB] Get: 43 http://deb.debian.org/debian bullseye/main i386 libpam-systemd i386 247.3-5 [290 kB] Get: 44 http://deb.debian.org/debian bullseye/main i386 libmd0 i386 1.0.3-3 [28.9 kB] Get: 45 http://deb.debian.org/debian bullseye/main i386 libbsd0 i386 0.11.3-1 [111 kB] Get: 46 http://deb.debian.org/debian bullseye/main i386 libedit2 i386 3.1-20191231-2+b1 [101 kB] Get: 47 http://deb.debian.org/debian bullseye/main i386 libcbor0 i386 0.5.0+dfsg-2 [26.2 kB] Get: 48 http://deb.debian.org/debian bullseye/main i386 libfido2-1 i386 1.6.0-2 [59.9 kB] Get: 49 http://deb.debian.org/debian bullseye/main i386 openssh-client i386 1:8.4p1-5 [991 kB] Get: 50 http://deb.debian.org/debian bullseye/main i386 hicolor-icon-theme all 0.17-2 [11.4 kB] Get: 51 http://deb.debian.org/debian bullseye/main i386 libgdk-pixbuf2.0-common all 2.42.2+dfsg-1 [320 kB] Get: 52 http://deb.debian.org/debian bullseye/main i386 libglib2.0-0 i386 2.66.8-1 [1437 kB] Get: 53 http://deb.debian.org/debian bullseye/main i386 libicu67 i386 67.1-6 [8776 kB] Get: 54 http://deb.debian.org/debian bullseye/main i386 libxml2 i386 2.9.10+dfsg-6.7 [728 kB] Get: 55 http://deb.debian.org/debian bullseye/main i386 shared-mime-info i386 2.0-1 [703 kB] Get: 56 http://deb.debian.org/debian bullseye/main i386 libjpeg62-turbo i386 1:2.0.6-4 [160 kB] Get: 57 http://deb.debian.org/debian bullseye/main i386 libpng16-16 i386 1.6.37-3 [303 kB] Get: 58 http://deb.debian.org/debian bullseye/main i386 libdeflate0 i386 1.7-1 [48.4 kB] Get: 59 http://deb.debian.org/debian bullseye/main i386 libjbig0 i386 2.1-3.1+b2 [31.5 kB] Get: 60 http://deb.debian.org/debian bullseye/main i386 libwebp6 i386 0.6.1-2.1 [269 kB] Get: 61 http://deb.debian.org/debian bullseye/main i386 libtiff5 i386 4.2.0-1 [305 kB] Get: 62 http://deb.debian.org/debian bullseye/main i386 libgdk-pixbuf-2.0-0 i386 2.42.2+dfsg-1 [155 kB] Get: 63 http://deb.debian.org/debian bullseye/main i386 gtk-update-icon-cache i386 3.24.24-4 [87.9 kB] Get: 64 http://deb.debian.org/debian bullseye/main i386 adwaita-icon-theme all 3.38.0-1 [10.9 MB] Get: 65 http://deb.debian.org/debian bullseye/main i386 libsigsegv2 i386 2.13-1 [35.1 kB] Get: 66 http://deb.debian.org/debian bullseye/main i386 m4 i386 1.4.18-5 [206 kB] Get: 67 http://deb.debian.org/debian bullseye/main i386 autoconf all 2.69-14 [313 kB] Get: 68 http://deb.debian.org/debian bullseye/main i386 autotools-dev all 20180224.1+nmu1 [77.1 kB] Get: 69 http://deb.debian.org/debian bullseye/main i386 automake all 1:1.16.3-2 [814 kB] Get: 70 http://deb.debian.org/debian bullseye/main i386 autopoint all 0.21-4 [510 kB] Get: 71 http://deb.debian.org/debian bullseye/main i386 cmake-data all 3.18.4-2 [1725 kB] Get: 72 http://deb.debian.org/debian bullseye/main i386 libarchive13 i386 3.4.3-2+b1 [384 kB] Get: 73 http://deb.debian.org/debian bullseye/main i386 libbrotli1 i386 1.0.9-2+b2 [286 kB] Get: 74 http://deb.debian.org/debian bullseye/main i386 libsasl2-modules-db i386 2.1.27+dfsg-2.1 [70.0 kB] Get: 75 http://deb.debian.org/debian bullseye/main i386 libsasl2-2 i386 2.1.27+dfsg-2.1 [110 kB] Get: 76 http://deb.debian.org/debian bullseye/main i386 libldap-2.4-2 i386 2.4.57+dfsg-3 [244 kB] Get: 77 http://deb.debian.org/debian bullseye/main i386 libnghttp2-14 i386 1.43.0-1 [85.7 kB] Get: 78 http://deb.debian.org/debian bullseye/main i386 libpsl5 i386 0.21.0-1.2 [57.9 kB] Get: 79 http://deb.debian.org/debian bullseye/main i386 librtmp1 i386 2.4+20151223.gitfa8646d.1-2+b2 [64.3 kB] Get: 80 http://deb.debian.org/debian bullseye/main i386 libssh2-1 i386 1.9.0-2 [164 kB] Get: 81 http://deb.debian.org/debian bullseye/main i386 libcurl4 i386 7.74.0-1.2 [372 kB] Get: 82 http://deb.debian.org/debian bullseye/main i386 libjsoncpp24 i386 1.9.4-4 [86.1 kB] Get: 83 http://deb.debian.org/debian bullseye/main i386 librhash0 i386 1.4.1-2 [144 kB] Get: 84 http://deb.debian.org/debian bullseye/main i386 libuv1 i386 1.40.0-1 [139 kB] Get: 85 http://deb.debian.org/debian bullseye/main i386 cmake i386 3.18.4-2 [7029 kB] Get: 86 http://deb.debian.org/debian bullseye/main i386 dbus-user-session i386 1.12.20-2 [96.2 kB] Get: 87 http://deb.debian.org/debian bullseye/main i386 libdconf1 i386 0.38.0-2 [45.2 kB] Get: 88 http://deb.debian.org/debian bullseye/main i386 dconf-service i386 0.38.0-2 [40.1 kB] Get: 89 http://deb.debian.org/debian bullseye/main i386 dconf-gsettings-backend i386 0.38.0-2 [32.5 kB] Get: 90 http://deb.debian.org/debian bullseye/main i386 libdebhelper-perl all 13.3.4 [189 kB] Get: 91 http://deb.debian.org/debian bullseye/main i386 libtool all 2.4.6-15 [513 kB] Get: 92 http://deb.debian.org/debian bullseye/main i386 dh-autoreconf all 20 [17.1 kB] Get: 93 http://deb.debian.org/debian bullseye/main i386 libarchive-zip-perl all 1.68-1 [104 kB] Get: 94 http://deb.debian.org/debian bullseye/main i386 libsub-override-perl all 0.09-2 [10.2 kB] Get: 95 http://deb.debian.org/debian bullseye/main i386 libfile-stripnondeterminism-perl all 1.11.0-1 [25.6 kB] Get: 96 http://deb.debian.org/debian bullseye/main i386 dh-strip-nondeterminism all 1.11.0-1 [15.3 kB] Get: 97 http://deb.debian.org/debian bullseye/main i386 libelf1 i386 0.183-1 [171 kB] Get: 98 http://deb.debian.org/debian bullseye/main i386 dwz i386 0.13+20210201-1 [179 kB] Get: 99 http://deb.debian.org/debian bullseye/main i386 gettext i386 0.21-4 [1322 kB] Get: 100 http://deb.debian.org/debian bullseye/main i386 intltool-debian all 0.35.0+20060710.5 [26.8 kB] Get: 101 http://deb.debian.org/debian bullseye/main i386 po-debconf all 1.0.21+nmu1 [248 kB] Get: 102 http://deb.debian.org/debian bullseye/main i386 debhelper all 13.3.4 [1049 kB] Get: 103 http://deb.debian.org/debian bullseye/main i386 python3-lib2to3 all 3.9.2-1 [77.8 kB] Get: 104 http://deb.debian.org/debian bullseye/main i386 python3-distutils all 3.9.2-1 [143 kB] Get: 105 http://deb.debian.org/debian bullseye/main i386 dh-python all 4.20201102+nmu1 [99.4 kB] Get: 106 http://deb.debian.org/debian bullseye/main i386 libz3-4 i386 4.8.10-1 [7737 kB] Get: 107 http://deb.debian.org/debian bullseye/main i386 libllvm11 i386 1:11.0.1-2 [17.7 MB] Get: 108 http://deb.debian.org/debian bullseye/main i386 libclang-cpp11 i386 1:11.0.1-2 [9562 kB] Get: 109 http://deb.debian.org/debian bullseye/main i386 libclang1-11 i386 1:11.0.1-2 [5429 kB] Get: 110 http://deb.debian.org/debian bullseye/main i386 doxygen i386 1.9.1-1 [4426 kB] Get: 111 http://deb.debian.org/debian bullseye/main i386 libfreetype6 i386 2.10.4+dfsg-1 [429 kB] Get: 112 http://deb.debian.org/debian bullseye/main i386 fonts-urw-base35 all 20200910-1 [6367 kB] Get: 113 http://deb.debian.org/debian bullseye/main i386 fontconfig-config all 2.13.1-4.2 [281 kB] Get: 114 http://deb.debian.org/debian bullseye/main i386 libfontconfig1 i386 2.13.1-4.2 [358 kB] Get: 115 http://deb.debian.org/debian bullseye/main i386 fontconfig i386 2.13.1-4.2 [417 kB] Get: 116 http://deb.debian.org/debian bullseye/main i386 fonts-lmodern all 2.004.5-6.1 [4540 kB] Get: 117 http://deb.debian.org/debian bullseye/main i386 libgfortran5 i386 10.2.1-6 [643 kB] Get: 118 http://deb.debian.org/debian bullseye/main i386 libgfortran-10-dev i386 10.2.1-6 [705 kB] Get: 119 http://deb.debian.org/debian bullseye/main i386 gfortran-10 i386 10.2.1-6 [9642 kB] Get: 120 http://deb.debian.org/debian bullseye/main i386 libgs9-common all 9.53.3~dfsg-7 [734 kB] Get: 121 http://deb.debian.org/debian bullseye/main i386 libavahi-common-data i386 0.8-5 [123 kB] Get: 122 http://deb.debian.org/debian bullseye/main i386 libavahi-common3 i386 0.8-5 [60.1 kB] Get: 123 http://deb.debian.org/debian bullseye/main i386 libavahi-client3 i386 0.8-5 [64.3 kB] Get: 124 http://deb.debian.org/debian bullseye/main i386 libcups2 i386 2.3.3op2-3+deb11u1 [366 kB] Get: 125 http://deb.debian.org/debian bullseye/main i386 libidn11 i386 1.33-3 [117 kB] Get: 126 http://deb.debian.org/debian bullseye/main i386 libijs-0.35 i386 0.35-15 [16.9 kB] Get: 127 http://deb.debian.org/debian bullseye/main i386 libjbig2dec0 i386 0.19-2 [69.9 kB] Get: 128 http://deb.debian.org/debian bullseye/main i386 liblcms2-2 i386 2.12~rc1-2 [161 kB] Get: 129 http://deb.debian.org/debian bullseye/main i386 libopenjp2-7 i386 2.4.0-3 [179 kB] Get: 130 http://deb.debian.org/debian bullseye/main i386 libpaper1 i386 1.1.28+b1 [21.7 kB] Get: 131 http://deb.debian.org/debian bullseye/main i386 libgs9 i386 9.53.3~dfsg-7 [2363 kB] Get: 132 http://deb.debian.org/debian bullseye/main i386 ghostscript i386 9.53.3~dfsg-7 [97.9 kB] Get: 133 http://deb.debian.org/debian bullseye/main i386 libproxy1v5 i386 0.4.17-1 [64.0 kB] Get: 134 http://deb.debian.org/debian bullseye/main i386 glib-networking-common all 2.66.0-2 [68.1 kB] Get: 135 http://deb.debian.org/debian bullseye/main i386 glib-networking-services i386 2.66.0-2 [17.9 kB] Get: 136 http://deb.debian.org/debian bullseye/main i386 gsettings-desktop-schemas all 3.38.0-2 [588 kB] Get: 137 http://deb.debian.org/debian bullseye/main i386 glib-networking i386 2.66.0-2 [73.0 kB] Get: 138 http://deb.debian.org/debian bullseye/main i386 libcdt5 i386 2.42.2-5 [62.6 kB] Get: 139 http://deb.debian.org/debian bullseye/main i386 libcgraph6 i386 2.42.2-5 [89.8 kB] Get: 140 http://deb.debian.org/debian bullseye/main i386 libxau6 i386 1:1.0.9-1 [20.0 kB] Get: 141 http://deb.debian.org/debian bullseye/main i386 libxdmcp6 i386 1:1.1.2-3 [26.7 kB] Get: 142 http://deb.debian.org/debian bullseye/main i386 libxcb1 i386 1.14-3 [144 kB] Get: 143 http://deb.debian.org/debian bullseye/main i386 libx11-data all 2:1.7.1-1 [310 kB] Get: 144 http://deb.debian.org/debian bullseye/main i386 libx11-6 i386 2:1.7.1-1 [796 kB] Get: 145 http://deb.debian.org/debian bullseye/main i386 libxpm4 i386 1:3.5.12-1 [50.9 kB] Get: 146 http://deb.debian.org/debian bullseye/main i386 libgd3 i386 2.3.0-2 [142 kB] Get: 147 http://deb.debian.org/debian bullseye/main i386 libgts-0.7-5 i386 0.7.6+darcs121130-4+b1 [161 kB] Get: 148 http://deb.debian.org/debian bullseye/main i386 libpixman-1-0 i386 0.40.0-1 [545 kB] Get: 149 http://deb.debian.org/debian bullseye/main i386 libxcb-render0 i386 1.14-3 [112 kB] Get: 150 http://deb.debian.org/debian bullseye/main i386 libxcb-shm0 i386 1.14-3 [102 kB] Get: 151 http://deb.debian.org/debian bullseye/main i386 libxext6 i386 2:1.3.3-1.1 [55.2 kB] Get: 152 http://deb.debian.org/debian bullseye/main i386 libxrender1 i386 1:0.9.10-1 [34.1 kB] Get: 153 http://deb.debian.org/debian bullseye/main i386 libcairo2 i386 1.16.0-5 [746 kB] Get: 154 http://deb.debian.org/debian bullseye/main i386 libltdl7 i386 2.4.6-15 [392 kB] Get: 155 http://deb.debian.org/debian bullseye/main i386 libfribidi0 i386 1.0.8-2 [65.4 kB] Get: 156 http://deb.debian.org/debian bullseye/main i386 libgraphite2-3 i386 1.3.14-1 [84.0 kB] Get: 157 http://deb.debian.org/debian bullseye/main i386 libharfbuzz0b i386 2.7.4-1 [1490 kB] Get: 158 http://deb.debian.org/debian bullseye/main i386 libthai-data all 0.1.28-3 [170 kB] Get: 159 http://deb.debian.org/debian bullseye/main i386 libdatrie1 i386 0.2.13-1 [44.5 kB] Get: 160 http://deb.debian.org/debian bullseye/main i386 libthai0 i386 0.1.28-3 [55.3 kB] Get: 161 http://deb.debian.org/debian bullseye/main i386 libpango-1.0-0 i386 1.46.2-3 [197 kB] Get: 162 http://deb.debian.org/debian bullseye/main i386 libpangoft2-1.0-0 i386 1.46.2-3 [65.1 kB] Get: 163 http://deb.debian.org/debian bullseye/main i386 libpangocairo-1.0-0 i386 1.46.2-3 [51.9 kB] Get: 164 http://deb.debian.org/debian bullseye/main i386 libpathplan4 i386 2.42.2-5 [64.5 kB] Get: 165 http://deb.debian.org/debian bullseye/main i386 libgvc6 i386 2.42.2-5 [728 kB] Get: 166 http://deb.debian.org/debian bullseye/main i386 libgvpr2 i386 2.42.2-5 [221 kB] Get: 167 http://deb.debian.org/debian bullseye/main i386 liblab-gamut1 i386 2.42.2-5 [221 kB] Get: 168 http://deb.debian.org/debian bullseye/main i386 x11-common all 1:7.7+22 [252 kB] Get: 169 http://deb.debian.org/debian bullseye/main i386 libice6 i386 2:1.0.10-1 [60.8 kB] Get: 170 http://deb.debian.org/debian bullseye/main i386 libsm6 i386 2:1.2.3-1 [35.7 kB] Get: 171 http://deb.debian.org/debian bullseye/main i386 libxt6 i386 1:1.2.0-1 [195 kB] Get: 172 http://deb.debian.org/debian bullseye/main i386 libxmu6 i386 2:1.1.2-2+b3 [62.8 kB] Get: 173 http://deb.debian.org/debian bullseye/main i386 libxaw7 i386 2:1.0.13-1.1 [210 kB] Get: 174 http://deb.debian.org/debian bullseye/main i386 graphviz i386 2.42.2-5 [594 kB] Get: 175 http://deb.debian.org/debian bullseye/main i386 libnl-3-200 i386 3.4.0-1+b1 [66.4 kB] Get: 176 http://deb.debian.org/debian bullseye/main i386 libnl-route-3-200 i386 3.4.0-1+b1 [168 kB] Get: 177 http://deb.debian.org/debian bullseye/main i386 libibverbs1 i386 33.2-1 [64.6 kB] Get: 178 http://deb.debian.org/debian bullseye/main i386 ibverbs-providers i386 33.2-1 [275 kB] Get: 179 http://deb.debian.org/debian bullseye/main i386 icu-devtools i386 67.1-6 [209 kB] Get: 180 http://deb.debian.org/debian bullseye/main i386 libapache-pom-java all 18-1 [4676 B] Get: 181 http://deb.debian.org/debian bullseye/main i386 libatk1.0-data all 2.36.0-2 [149 kB] Get: 182 http://deb.debian.org/debian bullseye/main i386 libatk1.0-0 i386 2.36.0-2 [51.9 kB] Get: 183 http://deb.debian.org/debian bullseye/main i386 libatspi2.0-0 i386 2.38.0-4 [75.6 kB] Get: 184 http://deb.debian.org/debian bullseye/main i386 libatk-bridge2.0-0 i386 2.38.0-1 [68.7 kB] Get: 185 http://deb.debian.org/debian bullseye/main i386 uuid-dev i386 2.36.1-7 [99.2 kB] Get: 186 http://deb.debian.org/debian bullseye/main i386 libblkid-dev i386 2.36.1-7 [245 kB] Get: 187 http://deb.debian.org/debian bullseye/main i386 libboost1.74-dev i386 1.74.0-9 [9534 kB] Get: 188 http://deb.debian.org/debian bullseye/main i386 libboost-dev i386 1.74.0.3 [4548 B] Get: 189 http://deb.debian.org/debian bullseye/main i386 libboost1.74-tools-dev i386 1.74.0-9 [1539 kB] Get: 190 http://deb.debian.org/debian bullseye/main i386 libboost-tools-dev i386 1.74.0.3 [4508 B] Get: 191 http://deb.debian.org/debian bullseye/main i386 libboost-atomic1.74.0 i386 1.74.0-9 [244 kB] Get: 192 http://deb.debian.org/debian bullseye/main i386 libboost-atomic1.74-dev i386 1.74.0-9 [245 kB] Get: 193 http://deb.debian.org/debian bullseye/main i386 libboost-atomic-dev i386 1.74.0.3 [4644 B] Get: 194 http://deb.debian.org/debian bullseye/main i386 libboost-chrono1.74.0 i386 1.74.0-9 [254 kB] Get: 195 http://deb.debian.org/debian bullseye/main i386 libboost-chrono1.74-dev i386 1.74.0-9 [262 kB] Get: 196 http://deb.debian.org/debian bullseye/main i386 libboost-chrono-dev i386 1.74.0.3 [4956 B] Get: 197 http://deb.debian.org/debian bullseye/main i386 libboost-container1.74.0 i386 1.74.0-9 [271 kB] Get: 198 http://deb.debian.org/debian bullseye/main i386 libboost-container1.74-dev i386 1.74.0-9 [277 kB] Get: 199 http://deb.debian.org/debian bullseye/main i386 libboost-container-dev i386 1.74.0.3 [4812 B] Get: 200 http://deb.debian.org/debian bullseye/main i386 libboost-date-time1.74.0 i386 1.74.0-9 [241 kB] Get: 201 http://deb.debian.org/debian bullseye/main i386 libboost-serialization1.74.0 i386 1.74.0-9 [346 kB] Get: 202 http://deb.debian.org/debian bullseye/main i386 libboost-serialization1.74-dev i386 1.74.0-9 [390 kB] Get: 203 http://deb.debian.org/debian bullseye/main i386 libboost-date-time1.74-dev i386 1.74.0-9 [250 kB] Get: 204 http://deb.debian.org/debian bullseye/main i386 libboost-system1.74.0 i386 1.74.0-9 [241 kB] Get: 205 http://deb.debian.org/debian bullseye/main i386 libboost-system1.74-dev i386 1.74.0-9 [243 kB] Get: 206 http://deb.debian.org/debian bullseye/main i386 libboost-thread1.74.0 i386 1.74.0-9 [282 kB] Get: 207 http://deb.debian.org/debian bullseye/main i386 libboost-thread1.74-dev i386 1.74.0-9 [294 kB] Get: 208 http://deb.debian.org/debian bullseye/main i386 libboost-context1.74.0 i386 1.74.0-9 [243 kB] Get: 209 http://deb.debian.org/debian bullseye/main i386 libboost-context1.74-dev i386 1.74.0-9 [244 kB] Get: 210 http://deb.debian.org/debian bullseye/main i386 libboost-context-dev i386 1.74.0.3 [4540 B] Get: 211 http://deb.debian.org/debian bullseye/main i386 libboost-coroutine1.74.0 i386 1.74.0-9 [258 kB] Get: 212 http://deb.debian.org/debian bullseye/main i386 libboost-coroutine1.74-dev i386 1.74.0-9 [267 kB] Get: 213 http://deb.debian.org/debian bullseye/main i386 libboost-coroutine-dev i386 1.74.0.3 [4612 B] Get: 214 http://deb.debian.org/debian bullseye/main i386 libboost-date-time-dev i386 1.74.0.3 [4332 B] Get: 215 http://deb.debian.org/debian bullseye/main i386 libboost-exception1.74-dev i386 1.74.0-9 [241 kB] Get: 216 http://deb.debian.org/debian bullseye/main i386 libboost-exception-dev i386 1.74.0.3 [4320 B] Get: 217 http://deb.debian.org/debian bullseye/main i386 libboost-filesystem1.74.0 i386 1.74.0-9 [288 kB] Get: 218 http://deb.debian.org/debian bullseye/main i386 libboost-filesystem1.74-dev i386 1.74.0-9 [311 kB] Get: 219 http://deb.debian.org/debian bullseye/main i386 libboost-fiber1.74.0 i386 1.74.0-9 [267 kB] Get: 220 http://deb.debian.org/debian bullseye/main i386 libboost-fiber1.74-dev i386 1.74.0-9 [279 kB] Get: 221 http://deb.debian.org/debian bullseye/main i386 libboost-fiber-dev i386 1.74.0.3 [4764 B] Get: 222 http://deb.debian.org/debian bullseye/main i386 libboost-filesystem-dev i386 1.74.0.3 [4368 B] Get: 223 http://deb.debian.org/debian bullseye/main i386 libboost-regex1.74.0 i386 1.74.0-9 [542 kB] Get: 224 http://deb.debian.org/debian bullseye/main i386 libboost-graph1.74.0 i386 1.74.0-9 [332 kB] Get: 225 http://deb.debian.org/debian bullseye/main i386 libicu-dev i386 67.1-6 [9799 kB] Get: 226 http://deb.debian.org/debian bullseye/main i386 libboost-regex1.74-dev i386 1.74.0-9 [618 kB] Get: 227 http://deb.debian.org/debian bullseye/main i386 libboost-test1.74.0 i386 1.74.0-9 [481 kB] Get: 228 http://deb.debian.org/debian bullseye/main i386 libboost-test1.74-dev i386 1.74.0-9 [557 kB] Get: 229 http://deb.debian.org/debian bullseye/main i386 libboost-graph1.74-dev i386 1.74.0-9 [1661 kB] Get: 230 http://deb.debian.org/debian bullseye/main i386 libboost-graph-dev i386 1.74.0.3 [4436 B] Get: 231 http://deb.debian.org/debian bullseye/main i386 libevent-core-2.1-7 i386 2.1.12-stable-1 [148 kB] Get: 232 http://deb.debian.org/debian bullseye/main i386 libevent-pthreads-2.1-7 i386 2.1.12-stable-1 [57.3 kB] Get: 233 http://deb.debian.org/debian bullseye/main i386 libpsm-infinipath1 i386 3.3+20.604758e7-6.1 [178 kB] Get: 234 http://deb.debian.org/debian bullseye/main i386 librdmacm1 i386 33.2-1 [75.2 kB] Get: 235 http://deb.debian.org/debian bullseye/main i386 libfabric1 i386 1.11.0-2 [518 kB] Get: 236 http://deb.debian.org/debian bullseye/main i386 libhwloc15 i386 2.4.1+dfsg-1 [164 kB] Get: 237 http://deb.debian.org/debian bullseye/main i386 libpciaccess0 i386 0.16-1 [55.7 kB] Get: 238 http://deb.debian.org/debian bullseye/main i386 libxnvctrl0 i386 460.56-1 [26.8 kB] Get: 239 http://deb.debian.org/debian bullseye/main i386 ocl-icd-libopencl1 i386 2.2.14-2 [45.0 kB] Get: 240 http://deb.debian.org/debian bullseye/main i386 libhwloc-plugins i386 2.4.1+dfsg-1 [22.0 kB] Get: 241 http://deb.debian.org/debian bullseye/main i386 libpmix2 i386 4.0.0-4 [582 kB] Get: 242 http://deb.debian.org/debian bullseye/main i386 libopenmpi3 i386 4.1.0-10 [2144 kB] Get: 243 http://deb.debian.org/debian bullseye/main i386 libboost-mpi1.74.0 i386 1.74.0-9 [283 kB] Get: 244 http://deb.debian.org/debian bullseye/main i386 libboost-graph-parallel1.74.0 i386 1.74.0-9 [292 kB] Get: 245 http://deb.debian.org/debian bullseye/main i386 libboost-graph-parallel1.74-dev i386 1.74.0-9 [297 kB] Get: 246 http://deb.debian.org/debian bullseye/main i386 libboost-graph-parallel-dev i386 1.74.0.3 [4460 B] Get: 247 http://deb.debian.org/debian bullseye/main i386 libboost-iostreams1.74-dev i386 1.74.0-9 [275 kB] Get: 248 http://deb.debian.org/debian bullseye/main i386 libboost-iostreams-dev i386 1.74.0.3 [4320 B] Get: 249 http://deb.debian.org/debian bullseye/main i386 libboost-locale1.74.0 i386 1.74.0-9 [495 kB] Get: 250 http://deb.debian.org/debian bullseye/main i386 libboost-locale1.74-dev i386 1.74.0-9 [606 kB] Get: 251 http://deb.debian.org/debian bullseye/main i386 libboost-locale-dev i386 1.74.0.3 [4660 B] Get: 252 http://deb.debian.org/debian bullseye/main i386 libboost-log1.74.0 i386 1.74.0-9 [645 kB] Get: 253 http://deb.debian.org/debian bullseye/main i386 libboost-log1.74-dev i386 1.74.0-9 [849 kB] Get: 254 http://deb.debian.org/debian bullseye/main i386 libboost-log-dev i386 1.74.0.3 [4536 B] Get: 255 http://deb.debian.org/debian bullseye/main i386 libboost-math1.74.0 i386 1.74.0-9 [464 kB] Get: 256 http://deb.debian.org/debian bullseye/main i386 libboost-math1.74-dev i386 1.74.0-9 [568 kB] Get: 257 http://deb.debian.org/debian bullseye/main i386 libboost-math-dev i386 1.74.0.3 [4536 B] Get: 258 http://deb.debian.org/debian bullseye/main i386 openmpi-common all 4.1.0-10 [179 kB] Get: 259 http://deb.debian.org/debian bullseye/main i386 libnl-3-dev i386 3.4.0-1+b1 [107 kB] Get: 260 http://deb.debian.org/debian bullseye/main i386 libnl-route-3-dev i386 3.4.0-1+b1 [192 kB] Get: 261 http://deb.debian.org/debian bullseye/main i386 libibverbs-dev i386 33.2-1 [521 kB] Get: 262 http://deb.debian.org/debian bullseye/main i386 libnuma1 i386 2.0.12-1+b1 [27.9 kB] Get: 263 http://deb.debian.org/debian bullseye/main i386 libnuma-dev i386 2.0.12-1+b1 [41.2 kB] Get: 264 http://deb.debian.org/debian bullseye/main i386 libltdl-dev i386 2.4.6-15 [164 kB] Get: 265 http://deb.debian.org/debian bullseye/main i386 libhwloc-dev i386 2.4.1+dfsg-1 [250 kB] Get: 266 http://deb.debian.org/debian bullseye/main i386 libevent-2.1-7 i386 2.1.12-stable-1 [203 kB] Get: 267 http://deb.debian.org/debian bullseye/main i386 libevent-extra-2.1-7 i386 2.1.12-stable-1 [116 kB] Get: 268 http://deb.debian.org/debian bullseye/main i386 libevent-openssl-2.1-7 i386 2.1.12-stable-1 [64.9 kB] Get: 269 http://deb.debian.org/debian bullseye/main i386 libevent-dev i386 2.1.12-stable-1 [332 kB] Get: 270 http://deb.debian.org/debian bullseye/main i386 libpmix-dev i386 4.0.0-4 [717 kB] Get: 271 http://deb.debian.org/debian bullseye/main i386 libjs-jquery all 3.5.1+dfsg+~3.5.5-7 [315 kB] Get: 272 http://deb.debian.org/debian bullseye/main i386 libjs-jquery-ui all 1.12.1+dfsg-8 [232 kB] Get: 273 http://deb.debian.org/debian bullseye/main i386 zlib1g-dev i386 1:1.2.11.dfsg-2 [194 kB] Get: 274 http://deb.debian.org/debian bullseye/main i386 openmpi-bin i386 4.1.0-10 [209 kB] Get: 275 http://deb.debian.org/debian bullseye/main i386 libopenmpi-dev i386 4.1.0-10 [1142 kB] Get: 276 http://deb.debian.org/debian bullseye/main i386 mpi-default-dev i386 1.13 [5476 B] Get: 277 http://deb.debian.org/debian bullseye/main i386 libboost-mpi1.74-dev i386 1.74.0-9 [306 kB] Get: 278 http://deb.debian.org/debian bullseye/main i386 libboost-mpi-dev i386 1.74.0.3 [4420 B] Get: 279 http://deb.debian.org/debian bullseye/main i386 libboost-python1.74.0 i386 1.74.0-9 [319 kB] Get: 280 http://deb.debian.org/debian bullseye/main i386 mpi-default-bin i386 1.13 [4672 B] Get: 281 http://deb.debian.org/debian bullseye/main i386 libboost-mpi-python1.74.0 i386 1.74.0-9 [247 kB] Get: 282 http://deb.debian.org/debian bullseye/main i386 libboost-mpi-python1.74-dev i386 1.74.0-9 [248 kB] Get: 283 http://deb.debian.org/debian bullseye/main i386 libboost-mpi-python-dev i386 1.74.0.3 [4456 B] Get: 284 http://deb.debian.org/debian bullseye/main i386 libboost-numpy1.74.0 i386 1.74.0-9 [253 kB] Get: 285 http://deb.debian.org/debian bullseye/main i386 libboost-numpy1.74-dev i386 1.74.0-9 [257 kB] Get: 286 http://deb.debian.org/debian bullseye/main i386 libboost-numpy-dev i386 1.74.0.3 [4376 B] Get: 287 http://deb.debian.org/debian bullseye/main i386 libboost-program-options1.74.0 i386 1.74.0-9 [365 kB] Get: 288 http://deb.debian.org/debian bullseye/main i386 libboost-program-options1.74-dev i386 1.74.0-9 [397 kB] Get: 289 http://deb.debian.org/debian bullseye/main i386 libboost-program-options-dev i386 1.74.0.3 [4344 B] Get: 290 http://deb.debian.org/debian bullseye/main i386 libpython3.9 i386 3.9.2-1 [1715 kB] Get: 291 http://deb.debian.org/debian bullseye/main i386 libexpat1-dev i386 2.2.10-2 [147 kB] Get: 292 http://deb.debian.org/debian bullseye/main i386 libpython3.9-dev i386 3.9.2-1 [3822 kB] Get: 293 http://deb.debian.org/debian bullseye/main i386 libpython3-dev i386 3.9.2-3 [21.7 kB] Get: 294 http://deb.debian.org/debian bullseye/main i386 python3.9-dev i386 3.9.2-1 [515 kB] Get: 295 http://deb.debian.org/debian bullseye/main i386 libjs-underscore all 1.9.1~dfsg-3 [100 kB] Get: 296 http://deb.debian.org/debian bullseye/main i386 libjs-sphinxdoc all 3.4.3-2 [127 kB] Get: 297 http://deb.debian.org/debian bullseye/main i386 python3-dev i386 3.9.2-3 [24.8 kB] Get: 298 http://deb.debian.org/debian bullseye/main i386 libboost-python1.74-dev i386 1.74.0-9 [344 kB] Get: 299 http://deb.debian.org/debian bullseye/main i386 libboost-python-dev i386 1.74.0.3 [4632 B] Get: 300 http://deb.debian.org/debian bullseye/main i386 libboost-random1.74.0 i386 1.74.0-9 [252 kB] Get: 301 http://deb.debian.org/debian bullseye/main i386 libboost-random1.74-dev i386 1.74.0-9 [255 kB] Get: 302 http://deb.debian.org/debian bullseye/main i386 libboost-random-dev i386 1.74.0.3 [4336 B] Get: 303 http://deb.debian.org/debian bullseye/main i386 libboost-regex-dev i386 1.74.0.3 [4596 B] Get: 304 http://deb.debian.org/debian bullseye/main i386 libboost-serialization-dev i386 1.74.0.3 [4560 B] Get: 305 http://deb.debian.org/debian bullseye/main i386 libboost-stacktrace1.74.0 i386 1.74.0-9 [282 kB] Get: 306 http://deb.debian.org/debian bullseye/main i386 libboost-stacktrace1.74-dev i386 1.74.0-9 [256 kB] Get: 307 http://deb.debian.org/debian bullseye/main i386 libboost-stacktrace-dev i386 1.74.0.3 [4332 B] Get: 308 http://deb.debian.org/debian bullseye/main i386 libboost-system-dev i386 1.74.0.3 [4472 B] Get: 309 http://deb.debian.org/debian bullseye/main i386 libboost-test-dev i386 1.74.0.3 [4368 B] Get: 310 http://deb.debian.org/debian bullseye/main i386 libboost-thread-dev i386 1.74.0.3 [4356 B] Get: 311 http://deb.debian.org/debian bullseye/main i386 libboost-timer1.74.0 i386 1.74.0-9 [252 kB] Get: 312 http://deb.debian.org/debian bullseye/main i386 libboost-timer1.74-dev i386 1.74.0-9 [256 kB] Get: 313 http://deb.debian.org/debian bullseye/main i386 libboost-timer-dev i386 1.74.0.3 [4456 B] Get: 314 http://deb.debian.org/debian bullseye/main i386 libboost-type-erasure1.74.0 i386 1.74.0-9 [258 kB] Get: 315 http://deb.debian.org/debian bullseye/main i386 libboost-type-erasure1.74-dev i386 1.74.0-9 [262 kB] Get: 316 http://deb.debian.org/debian bullseye/main i386 libboost-type-erasure-dev i386 1.74.0.3 [4428 B] Get: 317 http://deb.debian.org/debian bullseye/main i386 libboost-wave1.74.0 i386 1.74.0-9 [438 kB] Get: 318 http://deb.debian.org/debian bullseye/main i386 libboost-wave1.74-dev i386 1.74.0-9 [499 kB] Get: 319 http://deb.debian.org/debian bullseye/main i386 libboost-wave-dev i386 1.74.0.3 [4360 B] Get: 320 http://deb.debian.org/debian bullseye/main i386 libboost-nowide1.74.0 i386 1.74.0-9 [243 kB] Get: 321 http://deb.debian.org/debian bullseye/main i386 libboost-nowide1.74-dev i386 1.74.0-9 [245 kB] Get: 322 http://deb.debian.org/debian bullseye/main i386 libboost-nowide-dev i386 1.74.0.3 [4392 B] Get: 323 http://deb.debian.org/debian bullseye/main i386 libboost-all-dev i386 1.74.0.3 [4676 B] Get: 324 http://deb.debian.org/debian bullseye/main i386 libbrotli-dev i386 1.0.9-2+b2 [287 kB] Get: 325 http://deb.debian.org/debian bullseye/main i386 libcairo-gobject2 i386 1.16.0-5 [125 kB] Get: 326 http://deb.debian.org/debian bullseye/main i386 liblzo2-2 i386 2.10-2 [59.7 kB] Get: 327 http://deb.debian.org/debian bullseye/main i386 libcairo-script-interpreter2 i386 1.16.0-5 [167 kB] Get: 328 http://deb.debian.org/debian bullseye/main i386 libpng-dev i386 1.6.37-3 [307 kB] Get: 329 http://deb.debian.org/debian bullseye/main i386 libfreetype-dev i386 2.10.4+dfsg-1 [588 kB] Get: 330 http://deb.debian.org/debian bullseye/main i386 libfreetype6-dev i386 2.10.4+dfsg-1 [82.4 kB] Get: 331 http://deb.debian.org/debian bullseye/main i386 pkg-config i386 0.29.2-1 [66.3 kB] Get: 332 http://deb.debian.org/debian bullseye/main i386 libfontconfig-dev i386 2.13.1-4.2 [383 kB] Get: 333 http://deb.debian.org/debian bullseye/main i386 libfontconfig1-dev i386 2.13.1-4.2 [238 kB] Get: 334 http://deb.debian.org/debian bullseye/main i386 xorg-sgml-doctools all 1:1.11-1.1 [22.1 kB] Get: 335 http://deb.debian.org/debian bullseye/main i386 x11proto-dev all 2020.1-1 [594 kB] Get: 336 http://deb.debian.org/debian bullseye/main i386 libxau-dev i386 1:1.0.9-1 [23.3 kB] Get: 337 http://deb.debian.org/debian bullseye/main i386 libxdmcp-dev i386 1:1.1.2-3 [42.7 kB] Get: 338 http://deb.debian.org/debian bullseye/main i386 xtrans-dev all 1.4.0-1 [98.7 kB] Get: 339 http://deb.debian.org/debian bullseye/main i386 libpthread-stubs0-dev i386 0.4-1 [5340 B] Get: 340 http://deb.debian.org/debian bullseye/main i386 libxcb1-dev i386 1.14-3 [181 kB] Get: 341 http://deb.debian.org/debian bullseye/main i386 libx11-dev i386 2:1.7.1-1 [875 kB] Get: 342 http://deb.debian.org/debian bullseye/main i386 libxrender-dev i386 1:0.9.10-1 [42.2 kB] Get: 343 http://deb.debian.org/debian bullseye/main i386 x11proto-xext-dev all 2020.1-1 [3404 B] Get: 344 http://deb.debian.org/debian bullseye/main i386 libxext-dev i386 2:1.3.3-1.1 [111 kB] Get: 345 http://deb.debian.org/debian bullseye/main i386 libice-dev i386 2:1.0.10-1 [70.5 kB] Get: 346 http://deb.debian.org/debian bullseye/main i386 libsm-dev i386 2:1.2.3-1 [38.8 kB] Get: 347 http://deb.debian.org/debian bullseye/main i386 libpixman-1-dev i386 0.40.0-1 [571 kB] Get: 348 http://deb.debian.org/debian bullseye/main i386 libxcb-render0-dev i386 1.14-3 [115 kB] Get: 349 http://deb.debian.org/debian bullseye/main i386 libxcb-shm0-dev i386 1.14-3 [103 kB] Get: 350 http://deb.debian.org/debian bullseye/main i386 libffi-dev i386 3.3-6 [54.7 kB] Get: 351 http://deb.debian.org/debian bullseye/main i386 libglib2.0-data all 2.66.8-1 [1164 kB] Get: 352 http://deb.debian.org/debian bullseye/main i386 libglib2.0-bin i386 2.66.8-1 [144 kB] Get: 353 http://deb.debian.org/debian bullseye/main i386 libglib2.0-dev-bin i386 2.66.8-1 [179 kB] Get: 354 http://deb.debian.org/debian bullseye/main i386 libsepol1-dev i386 3.1-1 [377 kB] Get: 355 http://deb.debian.org/debian bullseye/main i386 libpcre2-16-0 i386 10.36-2 [231 kB] Get: 356 http://deb.debian.org/debian bullseye/main i386 libpcre2-32-0 i386 10.36-2 [219 kB] Get: 357 http://deb.debian.org/debian bullseye/main i386 libpcre2-posix2 i386 10.36-2 [49.2 kB] Get: 358 http://deb.debian.org/debian bullseye/main i386 libpcre2-dev i386 10.36-2 [739 kB] Get: 359 http://deb.debian.org/debian bullseye/main i386 libselinux1-dev i386 3.1-3 [177 kB] Get: 360 http://deb.debian.org/debian bullseye/main i386 libmount-dev i386 2.36.1-7 [77.8 kB] Get: 361 http://deb.debian.org/debian bullseye/main i386 libpcre16-3 i386 2:8.39-13 [258 kB] Get: 362 http://deb.debian.org/debian bullseye/main i386 libpcre32-3 i386 2:8.39-13 [249 kB] Get: 363 http://deb.debian.org/debian bullseye/main i386 libpcrecpp0v5 i386 2:8.39-13 [153 kB] Get: 364 http://deb.debian.org/debian bullseye/main i386 libpcre3-dev i386 2:8.39-13 [656 kB] Get: 365 http://deb.debian.org/debian bullseye/main i386 libglib2.0-dev i386 2.66.8-1 [1688 kB] Get: 366 http://deb.debian.org/debian bullseye/main i386 libcairo2-dev i386 1.16.0-5 [812 kB] Get: 367 http://deb.debian.org/debian bullseye/main i386 libcolord2 i386 1.4.5-3 [151 kB] Get: 368 http://deb.debian.org/debian bullseye/main i386 libcommons-parent-java all 43-1 [10.8 kB] Get: 369 http://deb.debian.org/debian bullseye/main i386 libcommons-logging-java all 1.2-2 [62.2 kB] Get: 370 http://deb.debian.org/debian bullseye/main i386 libcoordgen1 i386 1.4.2-1 [212 kB] Get: 371 http://deb.debian.org/debian bullseye/main i386 libcoordgen-dev i386 1.4.2-1 [45.1 kB] Get: 372 http://deb.debian.org/debian bullseye/main i386 libdrm-common all 2.4.104-1 [14.9 kB] Get: 373 http://deb.debian.org/debian bullseye/main i386 libdrm2 i386 2.4.104-1 [44.3 kB] Get: 374 http://deb.debian.org/debian bullseye/main i386 libdrm-amdgpu1 i386 2.4.104-1 [31.5 kB] Get: 375 http://deb.debian.org/debian bullseye/main i386 libdrm-intel1 i386 2.4.104-1 [74.5 kB] Get: 376 http://deb.debian.org/debian bullseye/main i386 libdrm-nouveau2 i386 2.4.104-1 [28.5 kB] Get: 377 http://deb.debian.org/debian bullseye/main i386 libdrm-radeon1 i386 2.4.104-1 [31.4 kB] Get: 378 http://deb.debian.org/debian bullseye/main i386 libglvnd0 i386 1.3.2-1 [44.1 kB] Get: 379 http://deb.debian.org/debian bullseye/main i386 libwayland-server0 i386 1.18.0-2~exp1.1 [36.0 kB] Get: 380 http://deb.debian.org/debian bullseye/main i386 libgbm1 i386 20.3.4-1 [74.7 kB] Get: 381 http://deb.debian.org/debian bullseye/main i386 libglapi-mesa i386 20.3.4-1 [71.6 kB] Get: 382 http://deb.debian.org/debian bullseye/main i386 libwayland-client0 i386 1.18.0-2~exp1.1 [27.7 kB] Get: 383 http://deb.debian.org/debian bullseye/main i386 libx11-xcb1 i386 2:1.7.1-1 [203 kB] Get: 384 http://deb.debian.org/debian bullseye/main i386 libxcb-dri2-0 i386 1.14-3 [103 kB] Get: 385 http://deb.debian.org/debian bullseye/main i386 libxcb-dri3-0 i386 1.14-3 [103 kB] Get: 386 http://deb.debian.org/debian bullseye/main i386 libxcb-present0 i386 1.14-3 [101 kB] Get: 387 http://deb.debian.org/debian bullseye/main i386 libxcb-sync1 i386 1.14-3 [105 kB] Get: 388 http://deb.debian.org/debian bullseye/main i386 libxcb-xfixes0 i386 1.14-3 [105 kB] Get: 389 http://deb.debian.org/debian bullseye/main i386 libxshmfence1 i386 1.3-1 [8976 B] Get: 390 http://deb.debian.org/debian bullseye/main i386 libegl-mesa0 i386 20.3.4-1 [148 kB] Get: 391 http://deb.debian.org/debian bullseye/main i386 libegl1 i386 1.3.2-1 [36.7 kB] Get: 392 http://deb.debian.org/debian bullseye/main i386 libxcb-glx0 i386 1.14-3 [120 kB] Get: 393 http://deb.debian.org/debian bullseye/main i386 libxdamage1 i386 1:1.1.5-2 [15.9 kB] Get: 394 http://deb.debian.org/debian bullseye/main i386 libxfixes3 i386 1:5.0.3-2 [22.6 kB] Get: 395 http://deb.debian.org/debian bullseye/main i386 libxxf86vm1 i386 1:1.1.4-1+b2 [21.7 kB] Get: 396 http://deb.debian.org/debian bullseye/main i386 libsensors-config all 1:3.6.0-7 [32.3 kB] Get: 397 http://deb.debian.org/debian bullseye/main i386 libsensors5 i386 1:3.6.0-7 [53.2 kB] Get: 398 http://deb.debian.org/debian bullseye/main i386 libvulkan1 i386 1.2.162.0-1 [110 kB] Get: 399 http://deb.debian.org/debian bullseye/main i386 libgl1-mesa-dri i386 20.3.4-1 [9945 kB] Get: 400 http://deb.debian.org/debian bullseye/main i386 libglx-mesa0 i386 20.3.4-1 [195 kB] Get: 401 http://deb.debian.org/debian bullseye/main i386 libglx0 i386 1.3.2-1 [39.1 kB] Get: 402 http://deb.debian.org/debian bullseye/main i386 libgl1 i386 1.3.2-1 [83.6 kB] Get: 403 http://deb.debian.org/debian bullseye/main i386 libglx-dev i386 1.3.2-1 [16.3 kB] Get: 404 http://deb.debian.org/debian bullseye/main i386 libgl-dev i386 1.3.2-1 [100 kB] Get: 405 http://deb.debian.org/debian bullseye/main i386 libegl-dev i386 1.3.2-1 [19.5 kB] Get: 406 http://deb.debian.org/debian bullseye/main i386 libeigen3-dev all 3.3.9-2 [858 kB] Get: 407 http://deb.debian.org/debian bullseye/main i386 libepoxy0 i386 1.5.5-1 [196 kB] Get: 408 http://deb.debian.org/debian bullseye/main i386 libfontbox-java all 1:1.8.16-2 [211 kB] Get: 409 http://deb.debian.org/debian bullseye/main i386 libgdk-pixbuf-xlib-2.0-0 i386 2.40.2-2 [48.0 kB] Get: 410 http://deb.debian.org/debian bullseye/main i386 libgdk-pixbuf2.0-0 i386 2.40.2-2 [14.1 kB] Get: 411 http://deb.debian.org/debian bullseye/main i386 libgles1 i386 1.3.2-1 [12.5 kB] Get: 412 http://deb.debian.org/debian bullseye/main i386 libgles2 i386 1.3.2-1 [17.3 kB] Get: 413 http://deb.debian.org/debian bullseye/main i386 libgles-dev i386 1.3.2-1 [50.3 kB] Get: 414 http://deb.debian.org/debian bullseye/main i386 libopengl0 i386 1.3.2-1 [29.9 kB] Get: 415 http://deb.debian.org/debian bullseye/main i386 libopengl-dev i386 1.3.2-1 [5868 B] Get: 416 http://deb.debian.org/debian bullseye/main i386 libglvnd-dev i386 1.3.2-1 [13.9 kB] Get: 417 http://deb.debian.org/debian bullseye/main i386 libgl1-mesa-dev i386 20.3.4-1 [51.1 kB] Get: 418 http://deb.debian.org/debian bullseye/main i386 libglu1-mesa i386 9.0.1-1 [178 kB] Get: 419 http://deb.debian.org/debian bullseye/main i386 libglu1-mesa-dev i386 9.0.1-1 [223 kB] Get: 420 http://deb.debian.org/debian bullseye/main i386 libjson-glib-1.0-common all 1.6.2-1 [56.9 kB] Get: 421 http://deb.debian.org/debian bullseye/main i386 libjson-glib-1.0-0 i386 1.6.2-1 [69.3 kB] Get: 422 http://deb.debian.org/debian bullseye/main i386 libsoup2.4-1 i386 2.72.0-2 [297 kB] Get: 423 http://deb.debian.org/debian bullseye/main i386 libsoup-gnome2.4-1 i386 2.72.0-2 [22.3 kB] Get: 424 http://deb.debian.org/debian bullseye/main i386 librest-0.7-0 i386 0.8.1-1.1 [35.3 kB] Get: 425 http://deb.debian.org/debian bullseye/main i386 libwayland-cursor0 i386 1.18.0-2~exp1.1 [15.4 kB] Get: 426 http://deb.debian.org/debian bullseye/main i386 libwayland-egl1 i386 1.18.0-2~exp1.1 [8544 B] Get: 427 http://deb.debian.org/debian bullseye/main i386 libxcomposite1 i386 1:0.4.5-1 [16.9 kB] Get: 428 http://deb.debian.org/debian bullseye/main i386 libxcursor1 i386 1:1.2.0-2 [38.8 kB] Get: 429 http://deb.debian.org/debian bullseye/main i386 libxi6 i386 2:1.7.10-1 [85.1 kB] Get: 430 http://deb.debian.org/debian bullseye/main i386 libxinerama1 i386 2:1.1.4-2 [17.9 kB] Get: 431 http://deb.debian.org/debian bullseye/main i386 xkb-data all 2.29-2 [655 kB] Get: 432 http://deb.debian.org/debian bullseye/main i386 libxkbcommon0 i386 1.0.3-2 [107 kB] Get: 433 http://deb.debian.org/debian bullseye/main i386 libxrandr2 i386 2:1.5.1-1 [39.3 kB] Get: 434 http://deb.debian.org/debian bullseye/main i386 libgtk-3-common all 3.24.24-4 [3757 kB] Get: 435 http://deb.debian.org/debian bullseye/main i386 libgtk-3-0 i386 3.24.24-4 [2881 kB] Get: 436 http://deb.debian.org/debian bullseye/main i386 libinchi1 i386 1.03+dfsg-3 [424 kB] Get: 437 http://deb.debian.org/debian bullseye/main i386 libinchi-dev i386 1.03+dfsg-3 [15.1 kB] Get: 438 http://deb.debian.org/debian bullseye/main i386 libkpathsea6 i386 2020.20200327.54578-7 [176 kB] Get: 439 http://deb.debian.org/debian bullseye/main i386 libmaeparser1 i386 1.2.4-1+b1 [94.6 kB] Get: 440 http://deb.debian.org/debian bullseye/main i386 libmaeparser-dev i386 1.2.4-1+b1 [13.4 kB] Get: 441 http://deb.debian.org/debian bullseye/main i386 libnotify4 i386 0.7.9-3 [24.3 kB] Get: 442 http://deb.debian.org/debian bullseye/main i386 libpaper-utils i386 1.1.28+b1 [18.6 kB] Get: 443 http://deb.debian.org/debian bullseye/main i386 libpdfbox-java all 1:1.8.16-2 [5205 kB] Get: 444 http://deb.debian.org/debian bullseye/main i386 libperl-dev i386 5.32.1-4 [1171 kB] Get: 445 http://deb.debian.org/debian bullseye/main i386 libptexenc1 i386 2020.20200327.54578-7 [65.1 kB] Get: 446 http://deb.debian.org/debian bullseye/main i386 libsynctex2 i386 2020.20200327.54578-7 [85.9 kB] Get: 447 http://deb.debian.org/debian bullseye/main i386 libteckit0 i386 2.5.10+ds1-3 [277 kB] Get: 448 http://deb.debian.org/debian bullseye/main i386 libtexlua53 i386 2020.20200327.54578-7 [146 kB] Get: 449 http://deb.debian.org/debian bullseye/main i386 libtexluajit2 i386 2020.20200327.54578-7 [284 kB] Get: 450 http://deb.debian.org/debian bullseye/main i386 libwxbase3.0-0v5 i386 3.0.5.1+dfsg-2 [1160 kB] Get: 451 http://deb.debian.org/debian bullseye/main i386 wx3.0-headers all 3.0.5.1+dfsg-2 [1129 kB] Get: 452 http://deb.debian.org/debian bullseye/main i386 libwxbase3.0-dev i386 3.0.5.1+dfsg-2 [140 kB] Get: 453 http://deb.debian.org/debian bullseye/main i386 libwxgtk3.0-gtk3-0v5 i386 3.0.5.1+dfsg-2 [4761 kB] Get: 454 http://deb.debian.org/debian bullseye/main i386 wx-common i386 3.0.5.1+dfsg-2 [185 kB] Get: 455 http://deb.debian.org/debian bullseye/main i386 libwxgtk3.0-gtk3-dev i386 3.0.5.1+dfsg-2 [140 kB] Get: 456 http://deb.debian.org/debian bullseye/main i386 libxml2-dev i386 2.9.10+dfsg-6.7 [851 kB] Get: 457 http://deb.debian.org/debian bullseye/main i386 libzzip-0-13 i386 0.13.62-3.3 [57.6 kB] Get: 458 http://deb.debian.org/debian bullseye/main i386 preview-latex-style all 12.2-1 [201 kB] Get: 459 http://deb.debian.org/debian bullseye/main i386 python3-all i386 3.9.2-3 [1060 B] Get: 460 http://deb.debian.org/debian bullseye/main i386 python3-pkg-resources all 52.0.0-3 [189 kB] Get: 461 http://deb.debian.org/debian bullseye/main i386 python3-setuptools all 52.0.0-3 [441 kB] Get: 462 http://deb.debian.org/debian bullseye/main i386 rapidjson-dev all 1.1.0+dfsg2-7 [98.9 kB] Get: 463 http://deb.debian.org/debian bullseye/main i386 swig4.0 i386 4.0.2-1 [1443 kB] Get: 464 http://deb.debian.org/debian bullseye/main i386 swig all 4.0.2-1 [330 kB] Get: 465 http://deb.debian.org/debian bullseye/main i386 t1utils i386 1.41-4 [62.3 kB] Get: 466 http://deb.debian.org/debian bullseye/main i386 texlive-binaries i386 2020.20200327.54578-7 [10.2 MB] Get: 467 http://deb.debian.org/debian bullseye/main i386 xdg-utils all 1.1.3-4.1 [75.5 kB] Get: 468 http://deb.debian.org/debian bullseye/main i386 texlive-base all 2020.20210202-3 [20.8 MB] Get: 469 http://deb.debian.org/debian bullseye/main i386 texlive-latex-base all 2020.20210202-3 [1120 kB] Get: 470 http://deb.debian.org/debian bullseye/main i386 texlive-latex-recommended all 2020.20210202-3 [14.5 MB] Get: 471 http://deb.debian.org/debian bullseye/main i386 texlive-pictures all 2020.20210202-3 [6743 kB] Get: 472 http://deb.debian.org/debian bullseye/main i386 texlive-latex-extra all 2020.20210202-3 [13.7 MB] Fetched 323 MB in 7s (45.3 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libapparmor1:i386. (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 ... 19675 files and directories currently installed.) Preparing to unpack .../00-libapparmor1_2.13.6-10_i386.deb ... Unpacking libapparmor1:i386 (2.13.6-10) ... Selecting previously unselected package libcap2:i386. Preparing to unpack .../01-libcap2_1%3a2.44-1_i386.deb ... Unpacking libcap2:i386 (1:2.44-1) ... Selecting previously unselected package libargon2-1:i386. Preparing to unpack .../02-libargon2-1_0~20171227-0.2_i386.deb ... Unpacking libargon2-1:i386 (0~20171227-0.2) ... Selecting previously unselected package dmsetup. Preparing to unpack .../03-dmsetup_2%3a1.02.175-2.1_i386.deb ... Unpacking dmsetup (2:1.02.175-2.1) ... Selecting previously unselected package libdevmapper1.02.1:i386. Preparing to unpack .../04-libdevmapper1.02.1_2%3a1.02.175-2.1_i386.deb ... Unpacking libdevmapper1.02.1:i386 (2:1.02.175-2.1) ... Selecting previously unselected package libjson-c5:i386. Preparing to unpack .../05-libjson-c5_0.15-2_i386.deb ... Unpacking libjson-c5:i386 (0.15-2) ... Selecting previously unselected package libcryptsetup12:i386. Preparing to unpack .../06-libcryptsetup12_2%3a2.3.5-1_i386.deb ... Unpacking libcryptsetup12:i386 (2:2.3.5-1) ... Selecting previously unselected package libip4tc2:i386. Preparing to unpack .../07-libip4tc2_1.8.7-1_i386.deb ... Unpacking libip4tc2:i386 (1.8.7-1) ... Selecting previously unselected package libkmod2:i386. Preparing to unpack .../08-libkmod2_28-1_i386.deb ... Unpacking libkmod2:i386 (28-1) ... Selecting previously unselected package systemd-timesyncd. Preparing to unpack .../09-systemd-timesyncd_247.3-5_i386.deb ... Unpacking systemd-timesyncd (247.3-5) ... Selecting previously unselected package systemd. Preparing to unpack .../10-systemd_247.3-5_i386.deb ... Unpacking systemd (247.3-5) ... Setting up libapparmor1:i386 (2.13.6-10) ... Setting up libcap2:i386 (1:2.44-1) ... Setting up libargon2-1:i386 (0~20171227-0.2) ... Setting up libjson-c5:i386 (0.15-2) ... Setting up libip4tc2:i386 (1.8.7-1) ... Setting up libkmod2:i386 (28-1) ... Setting up libdevmapper1.02.1:i386 (2:1.02.175-2.1) ... Setting up libcryptsetup12:i386 (2:2.3.5-1) ... Setting up systemd-timesyncd (247.3-5) ... ERROR: ld.so: object 'libeatmydata.so' from LD_PRELOAD cannot be preloaded (cannot open shared object file): ignored. Created symlink /etc/systemd/system/dbus-org.freedesktop.timesync1.service -> /lib/systemd/system/systemd-timesyncd.service. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-timesyncd.service -> /lib/systemd/system/systemd-timesyncd.service. Setting up systemd (247.3-5) ... Created symlink /etc/systemd/system/getty.target.wants/getty@tty1.service -> /lib/systemd/system/getty@.service. Created symlink /etc/systemd/system/multi-user.target.wants/remote-fs.target -> /lib/systemd/system/remote-fs.target. Created symlink /etc/systemd/system/sysinit.target.wants/systemd-pstore.service -> /lib/systemd/system/systemd-pstore.service. Initializing machine ID from random generator. ERROR: ld.so: object 'libeatmydata.so' from LD_PRELOAD cannot be preloaded (cannot open shared object file): ignored. ERROR: ld.so: object 'libeatmydata.so' from LD_PRELOAD cannot be preloaded (cannot open shared object file): ignored. Setting up dmsetup (2:1.02.175-2.1) ... Selecting previously unselected package systemd-sysv. (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 ... 20545 files and directories currently installed.) Preparing to unpack .../00-systemd-sysv_247.3-5_i386.deb ... Unpacking systemd-sysv (247.3-5) ... Selecting previously unselected package libdbus-1-3:i386. Preparing to unpack .../01-libdbus-1-3_1.12.20-2_i386.deb ... Unpacking libdbus-1-3:i386 (1.12.20-2) ... Selecting previously unselected package libexpat1:i386. Preparing to unpack .../02-libexpat1_2.2.10-2_i386.deb ... Unpacking libexpat1:i386 (2.2.10-2) ... Selecting previously unselected package dbus. Preparing to unpack .../03-dbus_1.12.20-2_i386.deb ... Unpacking dbus (1.12.20-2) ... Selecting previously unselected package bsdextrautils. Preparing to unpack .../04-bsdextrautils_2.36.1-7_i386.deb ... Unpacking bsdextrautils (2.36.1-7) ... Selecting previously unselected package libuchardet0:i386. Preparing to unpack .../05-libuchardet0_0.0.7-1_i386.deb ... Unpacking libuchardet0:i386 (0.0.7-1) ... Selecting previously unselected package groff-base. Preparing to unpack .../06-groff-base_1.22.4-6_i386.deb ... Unpacking groff-base (1.22.4-6) ... Selecting previously unselected package libpipeline1:i386. Preparing to unpack .../07-libpipeline1_1.5.3-1_i386.deb ... Unpacking libpipeline1:i386 (1.5.3-1) ... Selecting previously unselected package man-db. Preparing to unpack .../08-man-db_2.9.4-2_i386.deb ... Unpacking man-db (2.9.4-2) ... Selecting previously unselected package poppler-data. Preparing to unpack .../09-poppler-data_0.4.10-1_all.deb ... Unpacking poppler-data (0.4.10-1) ... Selecting previously unselected package libpython3.9-minimal:i386. Preparing to unpack .../10-libpython3.9-minimal_3.9.2-1_i386.deb ... Unpacking libpython3.9-minimal:i386 (3.9.2-1) ... Selecting previously unselected package python3.9-minimal. Preparing to unpack .../11-python3.9-minimal_3.9.2-1_i386.deb ... Unpacking python3.9-minimal (3.9.2-1) ... Setting up libpython3.9-minimal:i386 (3.9.2-1) ... Setting up libexpat1:i386 (2.2.10-2) ... Setting up python3.9-minimal (3.9.2-1) ... Selecting previously unselected package python3-minimal. (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 ... 22013 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.9.2-3_i386.deb ... Unpacking python3-minimal (3.9.2-3) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_4.0.0_all.deb ... Unpacking media-types (4.0.0) ... Selecting previously unselected package libmpdec3:i386. Preparing to unpack .../2-libmpdec3_2.5.1-1_i386.deb ... Unpacking libmpdec3:i386 (2.5.1-1) ... Selecting previously unselected package readline-common. Preparing to unpack .../3-readline-common_8.1-1_all.deb ... Unpacking readline-common (8.1-1) ... Selecting previously unselected package libreadline8:i386. Preparing to unpack .../4-libreadline8_8.1-1_i386.deb ... Unpacking libreadline8:i386 (8.1-1) ... Selecting previously unselected package libpython3.9-stdlib:i386. Preparing to unpack .../5-libpython3.9-stdlib_3.9.2-1_i386.deb ... Unpacking libpython3.9-stdlib:i386 (3.9.2-1) ... Selecting previously unselected package python3.9. Preparing to unpack .../6-python3.9_3.9.2-1_i386.deb ... Unpacking python3.9 (3.9.2-1) ... Selecting previously unselected package libpython3-stdlib:i386. Preparing to unpack .../7-libpython3-stdlib_3.9.2-3_i386.deb ... Unpacking libpython3-stdlib:i386 (3.9.2-3) ... Setting up python3-minimal (3.9.2-3) ... Selecting previously unselected package python3. (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 ... 22434 files and directories currently installed.) Preparing to unpack .../000-python3_3.9.2-3_i386.deb ... Unpacking python3 (3.9.2-3) ... 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 ucf. Preparing to unpack .../002-ucf_3.0043_all.deb ... Moving old data out of the way Unpacking ucf (3.0043) ... Selecting previously unselected package tex-common. Preparing to unpack .../003-tex-common_6.16_all.deb ... Unpacking tex-common (6.16) ... Selecting previously unselected package libncurses6:i386. Preparing to unpack .../004-libncurses6_6.2+20201114-2_i386.deb ... Unpacking libncurses6:i386 (6.2+20201114-2) ... Selecting previously unselected package libprocps8:i386. Preparing to unpack .../005-libprocps8_2%3a3.3.17-5_i386.deb ... Unpacking libprocps8:i386 (2:3.3.17-5) ... Selecting previously unselected package procps. Preparing to unpack .../006-procps_2%3a3.3.17-5_i386.deb ... Unpacking procps (2:3.3.17-5) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../007-libmagic-mgc_1%3a5.39-3_i386.deb ... Unpacking libmagic-mgc (1:5.39-3) ... Selecting previously unselected package libmagic1:i386. Preparing to unpack .../008-libmagic1_1%3a5.39-3_i386.deb ... Unpacking libmagic1:i386 (1:5.39-3) ... Selecting previously unselected package file. Preparing to unpack .../009-file_1%3a5.39-3_i386.deb ... Unpacking file (1:5.39-3) ... Selecting previously unselected package gettext-base. Preparing to unpack .../010-gettext-base_0.21-4_i386.deb ... Unpacking gettext-base (0.21-4) ... Selecting previously unselected package libpam-systemd:i386. Preparing to unpack .../011-libpam-systemd_247.3-5_i386.deb ... Unpacking libpam-systemd:i386 (247.3-5) ... Selecting previously unselected package libmd0:i386. Preparing to unpack .../012-libmd0_1.0.3-3_i386.deb ... Unpacking libmd0:i386 (1.0.3-3) ... Selecting previously unselected package libbsd0:i386. Preparing to unpack .../013-libbsd0_0.11.3-1_i386.deb ... Unpacking libbsd0:i386 (0.11.3-1) ... Selecting previously unselected package libedit2:i386. Preparing to unpack .../014-libedit2_3.1-20191231-2+b1_i386.deb ... Unpacking libedit2:i386 (3.1-20191231-2+b1) ... Selecting previously unselected package libcbor0:i386. Preparing to unpack .../015-libcbor0_0.5.0+dfsg-2_i386.deb ... Unpacking libcbor0:i386 (0.5.0+dfsg-2) ... Selecting previously unselected package libfido2-1:i386. Preparing to unpack .../016-libfido2-1_1.6.0-2_i386.deb ... Unpacking libfido2-1:i386 (1.6.0-2) ... Selecting previously unselected package openssh-client. Preparing to unpack .../017-openssh-client_1%3a8.4p1-5_i386.deb ... Unpacking openssh-client (1:8.4p1-5) ... Selecting previously unselected package hicolor-icon-theme. Preparing to unpack .../018-hicolor-icon-theme_0.17-2_all.deb ... Unpacking hicolor-icon-theme (0.17-2) ... Selecting previously unselected package libgdk-pixbuf2.0-common. Preparing to unpack .../019-libgdk-pixbuf2.0-common_2.42.2+dfsg-1_all.deb ... Unpacking libgdk-pixbuf2.0-common (2.42.2+dfsg-1) ... Selecting previously unselected package libglib2.0-0:i386. Preparing to unpack .../020-libglib2.0-0_2.66.8-1_i386.deb ... Unpacking libglib2.0-0:i386 (2.66.8-1) ... Selecting previously unselected package libicu67:i386. Preparing to unpack .../021-libicu67_67.1-6_i386.deb ... Unpacking libicu67:i386 (67.1-6) ... Selecting previously unselected package libxml2:i386. Preparing to unpack .../022-libxml2_2.9.10+dfsg-6.7_i386.deb ... Unpacking libxml2:i386 (2.9.10+dfsg-6.7) ... Selecting previously unselected package shared-mime-info. Preparing to unpack .../023-shared-mime-info_2.0-1_i386.deb ... Unpacking shared-mime-info (2.0-1) ... Selecting previously unselected package libjpeg62-turbo:i386. Preparing to unpack .../024-libjpeg62-turbo_1%3a2.0.6-4_i386.deb ... Unpacking libjpeg62-turbo:i386 (1:2.0.6-4) ... Selecting previously unselected package libpng16-16:i386. Preparing to unpack .../025-libpng16-16_1.6.37-3_i386.deb ... Unpacking libpng16-16:i386 (1.6.37-3) ... Selecting previously unselected package libdeflate0:i386. Preparing to unpack .../026-libdeflate0_1.7-1_i386.deb ... Unpacking libdeflate0:i386 (1.7-1) ... Selecting previously unselected package libjbig0:i386. Preparing to unpack .../027-libjbig0_2.1-3.1+b2_i386.deb ... Unpacking libjbig0:i386 (2.1-3.1+b2) ... Selecting previously unselected package libwebp6:i386. Preparing to unpack .../028-libwebp6_0.6.1-2.1_i386.deb ... Unpacking libwebp6:i386 (0.6.1-2.1) ... Selecting previously unselected package libtiff5:i386. Preparing to unpack .../029-libtiff5_4.2.0-1_i386.deb ... Unpacking libtiff5:i386 (4.2.0-1) ... Selecting previously unselected package libgdk-pixbuf-2.0-0:i386. Preparing to unpack .../030-libgdk-pixbuf-2.0-0_2.42.2+dfsg-1_i386.deb ... Unpacking libgdk-pixbuf-2.0-0:i386 (2.42.2+dfsg-1) ... Selecting previously unselected package gtk-update-icon-cache. Preparing to unpack .../031-gtk-update-icon-cache_3.24.24-4_i386.deb ... Unpacking gtk-update-icon-cache (3.24.24-4) ... Selecting previously unselected package adwaita-icon-theme. Preparing to unpack .../032-adwaita-icon-theme_3.38.0-1_all.deb ... Unpacking adwaita-icon-theme (3.38.0-1) ... Selecting previously unselected package libsigsegv2:i386. Preparing to unpack .../033-libsigsegv2_2.13-1_i386.deb ... Unpacking libsigsegv2:i386 (2.13-1) ... Selecting previously unselected package m4. Preparing to unpack .../034-m4_1.4.18-5_i386.deb ... Unpacking m4 (1.4.18-5) ... Selecting previously unselected package autoconf. Preparing to unpack .../035-autoconf_2.69-14_all.deb ... Unpacking autoconf (2.69-14) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../036-autotools-dev_20180224.1+nmu1_all.deb ... Unpacking autotools-dev (20180224.1+nmu1) ... Selecting previously unselected package automake. Preparing to unpack .../037-automake_1%3a1.16.3-2_all.deb ... Unpacking automake (1:1.16.3-2) ... Selecting previously unselected package autopoint. Preparing to unpack .../038-autopoint_0.21-4_all.deb ... Unpacking autopoint (0.21-4) ... Selecting previously unselected package cmake-data. Preparing to unpack .../039-cmake-data_3.18.4-2_all.deb ... Unpacking cmake-data (3.18.4-2) ... Selecting previously unselected package libarchive13:i386. Preparing to unpack .../040-libarchive13_3.4.3-2+b1_i386.deb ... Unpacking libarchive13:i386 (3.4.3-2+b1) ... Selecting previously unselected package libbrotli1:i386. Preparing to unpack .../041-libbrotli1_1.0.9-2+b2_i386.deb ... Unpacking libbrotli1:i386 (1.0.9-2+b2) ... Selecting previously unselected package libsasl2-modules-db:i386. Preparing to unpack .../042-libsasl2-modules-db_2.1.27+dfsg-2.1_i386.deb ... Unpacking libsasl2-modules-db:i386 (2.1.27+dfsg-2.1) ... Selecting previously unselected package libsasl2-2:i386. Preparing to unpack .../043-libsasl2-2_2.1.27+dfsg-2.1_i386.deb ... Unpacking libsasl2-2:i386 (2.1.27+dfsg-2.1) ... Selecting previously unselected package libldap-2.4-2:i386. Preparing to unpack .../044-libldap-2.4-2_2.4.57+dfsg-3_i386.deb ... Unpacking libldap-2.4-2:i386 (2.4.57+dfsg-3) ... Selecting previously unselected package libnghttp2-14:i386. Preparing to unpack .../045-libnghttp2-14_1.43.0-1_i386.deb ... Unpacking libnghttp2-14:i386 (1.43.0-1) ... Selecting previously unselected package libpsl5:i386. Preparing to unpack .../046-libpsl5_0.21.0-1.2_i386.deb ... Unpacking libpsl5:i386 (0.21.0-1.2) ... Selecting previously unselected package librtmp1:i386. Preparing to unpack .../047-librtmp1_2.4+20151223.gitfa8646d.1-2+b2_i386.deb ... Unpacking librtmp1:i386 (2.4+20151223.gitfa8646d.1-2+b2) ... Selecting previously unselected package libssh2-1:i386. Preparing to unpack .../048-libssh2-1_1.9.0-2_i386.deb ... Unpacking libssh2-1:i386 (1.9.0-2) ... Selecting previously unselected package libcurl4:i386. Preparing to unpack .../049-libcurl4_7.74.0-1.2_i386.deb ... Unpacking libcurl4:i386 (7.74.0-1.2) ... Selecting previously unselected package libjsoncpp24:i386. Preparing to unpack .../050-libjsoncpp24_1.9.4-4_i386.deb ... Unpacking libjsoncpp24:i386 (1.9.4-4) ... Selecting previously unselected package librhash0:i386. Preparing to unpack .../051-librhash0_1.4.1-2_i386.deb ... Unpacking librhash0:i386 (1.4.1-2) ... Selecting previously unselected package libuv1:i386. Preparing to unpack .../052-libuv1_1.40.0-1_i386.deb ... Unpacking libuv1:i386 (1.40.0-1) ... Selecting previously unselected package cmake. Preparing to unpack .../053-cmake_3.18.4-2_i386.deb ... Unpacking cmake (3.18.4-2) ... Selecting previously unselected package dbus-user-session. Preparing to unpack .../054-dbus-user-session_1.12.20-2_i386.deb ... Unpacking dbus-user-session (1.12.20-2) ... Selecting previously unselected package libdconf1:i386. Preparing to unpack .../055-libdconf1_0.38.0-2_i386.deb ... Unpacking libdconf1:i386 (0.38.0-2) ... Selecting previously unselected package dconf-service. Preparing to unpack .../056-dconf-service_0.38.0-2_i386.deb ... Unpacking dconf-service (0.38.0-2) ... Selecting previously unselected package dconf-gsettings-backend:i386. Preparing to unpack .../057-dconf-gsettings-backend_0.38.0-2_i386.deb ... Unpacking dconf-gsettings-backend:i386 (0.38.0-2) ... Selecting previously unselected package libdebhelper-perl. Preparing to unpack .../058-libdebhelper-perl_13.3.4_all.deb ... Unpacking libdebhelper-perl (13.3.4) ... Selecting previously unselected package libtool. Preparing to unpack .../059-libtool_2.4.6-15_all.deb ... Unpacking libtool (2.4.6-15) ... Selecting previously unselected package dh-autoreconf. Preparing to unpack .../060-dh-autoreconf_20_all.deb ... Unpacking dh-autoreconf (20) ... Selecting previously unselected package libarchive-zip-perl. Preparing to unpack .../061-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 .../062-libsub-override-perl_0.09-2_all.deb ... Unpacking libsub-override-perl (0.09-2) ... Selecting previously unselected package libfile-stripnondeterminism-perl. 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Setting up dbus (1.12.20-2) ... ERROR: ld.so: object 'libeatmydata.so' from LD_PRELOAD cannot be preloaded (cannot open shared object file): ignored. Running in chroot, ignoring request. invoke-rc.d: policy-rc.d denied execution of start. Setting up libsigsegv2:i386 (2.13-1) ... Setting up libboost-nowide1.74-dev (1.74.0-9) ... Setting up libfribidi0:i386 (1.0.8-2) ... Setting up libboost-regex1.74.0:i386 (1.74.0-9) ... Setting up t1utils (1.41-4) ... Setting up libpng16-16:i386 (1.6.37-3) ... Setting up libhwloc15:i386 (2.4.1+dfsg-1) ... Setting up libpcre32-3:i386 (2:8.39-13) ... Setting up libevent-core-2.1-7:i386 (2.1.12-stable-1) ... Setting up libboost-context1.74.0:i386 (1.74.0-9) ... Setting up wx3.0-headers (3.0.5.1+dfsg-2) ... Setting up libevent-2.1-7:i386 (2.1.12-stable-1) ... Setting up libboost-graph1.74.0:i386 (1.74.0-9) ... Setting up libboost-random1.74.0:i386 (1.74.0-9) ... Setting up autopoint (0.21-4) ... Setting up libwebp6:i386 (0.6.1-2.1) ... 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Setting up libboost-test1.74-dev:i386 (1.74.0-9) ... Setting up libbsd0:i386 (0.11.3-1) ... Setting up libdrm-common (2.4.104-1) ... Setting up libelf1:i386 (0.183-1) ... Setting up readline-common (8.1-1) ... Setting up libboost-timer1.74.0:i386 (1.74.0-9) ... Setting up libicu-dev:i386 (67.1-6) ... Setting up libxml2:i386 (2.9.10+dfsg-6.7) ... Setting up xdg-utils (1.1.3-4.1) ... update-alternatives: using /usr/bin/xdg-open to provide /usr/bin/open (open) in auto mode Setting up libboost-filesystem-dev:i386 (1.74.0.3) ... Setting up libbrotli-dev:i386 (1.0.9-2+b2) ... Setting up libprocps8:i386 (2:3.3.17-5) ... Setting up libsynctex2:i386 (2020.20200327.54578-7) ... Setting up libjs-underscore (1.9.1~dfsg-3) ... Setting up libboost-thread1.74.0:i386 (1.74.0-9) ... Setting up libinchi1 (1.03+dfsg-3) ... Setting up libboost-numpy1.74.0 (1.74.0-9) ... Setting up libevent-pthreads-2.1-7:i386 (2.1.12-stable-1) ... Setting up libxkbcommon0:i386 (1.0.3-2) ... Setting up libwayland-client0:i386 (1.18.0-2~exp1.1) ... Setting up libmaeparser-dev:i386 (1.2.4-1+b1) ... Setting up libgs9-common (9.53.3~dfsg-7) ... Setting up x11proto-dev (2020.1-1) ... Setting up libfile-stripnondeterminism-perl (1.11.0-1) ... Setting up wx-common (3.0.5.1+dfsg-2) ... Setting up glib-networking-services (2.66.0-2) ... Setting up libblkid-dev:i386 (2.36.1-7) ... Setting up libice6:i386 (2:1.0.10-1) ... Setting up libboost-log1.74.0 (1.74.0-9) ... Setting up libxdmcp6:i386 (1:1.1.2-3) ... Setting up libevent-extra-2.1-7:i386 (2.1.12-stable-1) ... Setting up libinchi-dev (1.03+dfsg-3) ... Setting up libxcb1:i386 (1.14-3) ... Setting up gettext (0.21-4) ... Setting up swig (4.0.2-1) ... Setting up libxcb-xfixes0:i386 (1.14-3) ... Setting up libpdfbox-java (1:1.8.16-2) ... Setting up libxau-dev:i386 (1:1.0.9-1) ... Setting up libpcre2-dev:i386 (10.36-2) ... Setting up libice-dev:i386 (2:1.0.10-1) ... Setting up libtool (2.4.6-15) ... Setting up libboost-container1.74-dev:i386 (1.74.0-9) ... Setting up libarchive13:i386 (3.4.3-2+b1) ... Setting up libxcb-render0:i386 (1.14-3) ... Setting up libboost-chrono-dev:i386 (1.74.0.3) ... Setting up libselinux1-dev:i386 (3.1-3) ... Setting up libpcre3-dev:i386 (2:8.39-13) ... Setting up libboost-math-dev:i386 (1.74.0.3) ... Setting up libxcb-glx0:i386 (1.14-3) ... Setting up libboost-coroutine1.74.0:i386 (1.74.0-9) ... Setting up libedit2:i386 (3.1-20191231-2+b1) ... Setting up libreadline8:i386 (8.1-1) ... Setting up libboost-system-dev:i386 (1.74.0.3) ... Setting up libpng-dev:i386 (1.6.37-3) ... Setting up libcommons-parent-java (43-1) ... Setting up libavahi-common3:i386 (0.8-5) ... Setting up libcommons-logging-java (1.2-2) ... Setting up libevent-openssl-2.1-7:i386 (2.1.12-stable-1) ... Setting up libglib2.0-bin (2.66.8-1) ... Setting up libldap-2.4-2:i386 (2.4.57+dfsg-3) ... Setting up m4 (1.4.18-5) ... Setting up libboost-tools-dev (1.74.0.3) ... Setting up libwxbase3.0-dev:i386 (3.0.5.1+dfsg-2) ... update-alternatives: using /usr/lib/i386-linux-gnu/wx/config/base-unicode-3.0 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libxcb-shm0:i386 (1.14-3) ... Setting up libboost-nowide-dev (1.74.0.3) ... Setting up libboost-container-dev:i386 (1.74.0.3) ... Setting up libjson-glib-1.0-0:i386 (1.6.2-1) ... Setting up intltool-debian (0.35.0+20060710.5) ... Setting up libnuma-dev:i386 (2.0.12-1+b1) ... Setting up libnl-route-3-200:i386 (3.4.0-1+b1) ... Setting up libboost-test-dev:i386 (1.74.0.3) ... Setting up libxcb-present0:i386 (1.14-3) ... Setting up libthai0:i386 (0.1.28-3) ... Setting up dbus-user-session (1.12.20-2) ... Setting up libxdmcp-dev:i386 (1:1.1.2-3) ... Setting up libxml2-dev:i386 (2.9.10+dfsg-6.7) ... Setting up libllvm11:i386 (1:11.0.1-2) ... Setting up libjs-jquery-ui (1.12.1+dfsg-8) ... Setting up libptexenc1:i386 (2020.20200327.54578-7) ... Setting up libfreetype6:i386 (2.10.4+dfsg-1) ... Setting up libxcb-sync1:i386 (1.14-3) ... Setting up shared-mime-info (2.0-1) ... Setting up libevent-dev (2.1.12-stable-1) ... Setting up libboost-random1.74-dev:i386 (1.74.0-9) ... Setting up libeigen3-dev (3.3.9-2) ... Setting up gfortran-10 (10.2.1-6) ... Setting up libclang1-11 (1:11.0.1-2) ... Setting up libboost-timer1.74-dev:i386 (1.74.0-9) ... Setting up libboost-numpy1.74-dev (1.74.0-9) ... Setting up ucf (3.0043) ... Setting up libjs-sphinxdoc (3.4.3-2) ... Setting up autoconf (2.69-14) ... Setting up libboost-serialization1.74-dev:i386 (1.74.0-9) ... Setting up libxcb-dri2-0:i386 (1.14-3) ... Setting up dh-strip-nondeterminism (1.11.0-1) ... Setting up libboost-wave1.74.0:i386 (1.74.0-9) ... Setting up libgvpr2:i386 (2.42.2-5) ... Setting up x11proto-xext-dev (2020.1-1) ... Setting up libdrm2:i386 (2.4.104-1) ... Setting up dwz (0.13+20210201-1) ... Setting up libboost-regex1.74-dev:i386 (1.74.0-9) ... Setting up libnl-3-dev:i386 (3.4.0-1+b1) ... Setting up groff-base (1.22.4-6) ... Setting up libwayland-cursor0:i386 (1.18.0-2~exp1.1) ... Setting up libboost-stacktrace-dev:i386 (1.74.0.3) ... Setting up procps (2:3.3.17-5) ... Setting up libcurl4:i386 (7.74.0-1.2) ... Setting up libx11-6:i386 (2:1.7.1-1) ... Setting up libharfbuzz0b:i386 (2.7.4-1) ... Setting up libgdk-pixbuf-2.0-0:i386 (2.42.2+dfsg-1) ... Setting up libboost-locale1.74.0:i386 (1.74.0-9) ... Setting up libboost-regex-dev:i386 (1.74.0.3) ... Setting up libxcomposite1:i386 (1:0.4.5-1) ... Setting up libsm6:i386 (2:1.2.3-1) ... Setting up libavahi-client3:i386 (0.8-5) ... Setting up libmount-dev:i386 (2.36.1-7) ... Setting up libboost-timer-dev:i386 (1.74.0.3) ... Setting up libboost-type-erasure1.74.0:i386 (1.74.0-9) ... Setting up libpython3.9-stdlib:i386 (3.9.2-1) ... Setting up libpython3-stdlib:i386 (3.9.2-3) ... Setting up libdrm-amdgpu1:i386 (2.4.104-1) ... 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 libxcb-dri3-0:i386 (1.14-3) ... Setting up libpaper1:i386 (1.1.28+b1) ... Creating config file /etc/papersize with new version Setting up gtk-update-icon-cache (3.24.24-4) ... Setting up libx11-xcb1:i386 (2:1.7.1-1) ... Setting up libibverbs1:i386 (33.2-1) ... Setting up libdrm-nouveau2:i386 (2.4.104-1) ... Setting up libxdamage1:i386 (1:1.1.5-2) ... Setting up libxcb1-dev:i386 (1.14-3) ... Setting up libgdk-pixbuf-xlib-2.0-0:i386 (2.40.2-2) ... Setting up libboost-wave1.74-dev:i386 (1.74.0-9) ... Setting up libxpm4:i386 (1:3.5.12-1) ... Setting up libxrender1:i386 (1:0.9.10-1) ... Setting up libgbm1:i386 (20.3.4-1) ... Setting up ibverbs-providers:i386 (33.2-1) ... Setting up libsm-dev:i386 (2:1.2.3-1) ... Setting up libdrm-radeon1:i386 (2.4.104-1) ... Setting up fontconfig-config (2.13.1-4.2) ... Setting up openssh-client (1:8.4p1-5) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libdrm-intel1:i386 (2.4.104-1) ... Setting up libgl1-mesa-dri:i386 (20.3.4-1) ... Setting up libx11-dev:i386 (2:1.7.1-1) ... Setting up libxext6:i386 (2:1.3.3-1.1) ... Setting up libboost-random-dev:i386 (1.74.0.3) ... Setting up dconf-service (0.38.0-2) ... Setting up libboost-wave-dev:i386 (1.74.0.3) ... Setting up libpaper-utils (1.1.28+b1) ... Setting up libatspi2.0-0:i386 (2.38.0-4) ... Setting up man-db (2.9.4-2) ... Not building database; man-db/auto-update is not 'true'. Created symlink /etc/systemd/system/timers.target.wants/man-db.timer -> /lib/systemd/system/man-db.timer. Setting up libxxf86vm1:i386 (1:1.1.4-1+b2) ... Setting up libfreetype-dev:i386 (2.10.4+dfsg-1) ... Setting up libxnvctrl0:i386 (460.56-1) ... Setting up libclang-cpp11 (1:11.0.1-2) ... Setting up libboost-iostreams1.74-dev:i386 (1.74.0-9) ... Setting up dh-autoreconf (20) ... Setting up tex-common (6.16) ... update-language: texlive-base not installed and configured, doing nothing! Setting up libatk-bridge2.0-0:i386 (2.38.0-1) ... Setting up libnl-route-3-dev:i386 (3.4.0-1+b1) ... Setting up libboost-date-time1.74-dev:i386 (1.74.0-9) ... Setting up libxcb-shm0-dev:i386 (1.14-3) ... Setting up libltdl-dev:i386 (2.4.6-15) ... Setting up libegl-mesa0:i386 (20.3.4-1) ... Setting up doxygen (1.9.1-1) ... Setting up libpython3.9:i386 (3.9.2-1) ... Setting up adwaita-icon-theme (3.38.0-1) ... update-alternatives: using /usr/share/icons/Adwaita/cursor.theme to provide /usr/share/icons/default/index.theme (x-cursor-theme) in auto mode Setting up libxfixes3:i386 (1:5.0.3-2) ... Setting up libboost-graph1.74-dev:i386 (1.74.0-9) ... Setting up libnotify4:i386 (0.7.9-3) ... Setting up libgdk-pixbuf2.0-0:i386 (2.40.2-2) ... Setting up libxinerama1:i386 (2:1.1.4-2) ... Setting up libboost-numpy-dev (1.74.0.3) ... Setting up libxrandr2:i386 (2:1.5.1-1) ... Setting up libboost-serialization-dev:i386 (1.74.0.3) ... Setting up libxcb-render0-dev:i386 (1.14-3) ... Setting up libboost-date-time-dev:i386 (1.74.0.3) ... Setting up libxt6:i386 (1:1.2.0-1) ... Setting up libxext-dev:i386 (2:1.3.3-1.1) ... Setting up libcups2:i386 (2.3.3op2-3+deb11u1) ... Setting up libegl1:i386 (1.3.2-1) ... Setting up cmake (3.18.4-2) ... Setting up libboost-thread1.74-dev:i386 (1.74.0-9) ... Setting up libhwloc-dev:i386 (2.4.1+dfsg-1) ... Setting up libfontconfig1:i386 (2.13.1-4.2) ... Setting up libxrender-dev:i386 (1:0.9.10-1) ... Setting up python3.9 (3.9.2-1) ... Setting up libboost-thread-dev:i386 (1.74.0.3) ... Setting up librdmacm1:i386 (33.2-1) ... Setting up libboost-graph-dev:i386 (1.74.0.3) ... Setting up fontconfig (2.13.1-4.2) ... Regenerating fonts cache... done. Setting up libxmu6:i386 (2:1.1.2-2+b3) ... Setting up libglx-mesa0:i386 (20.3.4-1) ... Setting up libboost-log1.74-dev (1.74.0-9) ... Setting up libgs9:i386 (9.53.3~dfsg-7) ... Setting up libxi6:i386 (2:1.7.10-1) ... Setting up libglx0:i386 (1.3.2-1) ... Setting up dconf-gsettings-backend:i386 (0.38.0-2) ... Setting up preview-latex-style (12.2-1) ... Setting up libxcursor1:i386 (1:1.2.0-2) ... Setting up libpango-1.0-0:i386 (1.46.2-3) ... Setting up libpython3.9-dev:i386 (3.9.2-1) ... Setting up debhelper (13.3.4) ... Setting up python3 (3.9.2-3) ... Setting up libxaw7:i386 (2:1.0.13-1.1) ... Setting up libboost-iostreams-dev:i386 (1.74.0.3) ... Setting up libibverbs-dev:i386 (33.2-1) ... Setting up ghostscript (9.53.3~dfsg-7) ... Setting up libhwloc-plugins:i386 (2.4.1+dfsg-1) ... Setting up libcairo2:i386 (1.16.0-5) ... Setting up libboost-context1.74-dev:i386 (1.74.0-9) ... Setting up libfreetype6-dev:i386 (2.10.4+dfsg-1) ... Setting up libboost-fiber1.74-dev:i386 (1.74.0-9) ... Setting up libgl1:i386 (1.3.2-1) ... Setting up libboost-type-erasure1.74-dev:i386 (1.74.0-9) ... Setting up libgd3:i386 (2.3.0-2) ... Setting up libboost-locale1.74-dev:i386 (1.74.0-9) ... Setting up python3.9-dev (3.9.2-1) ... Setting up texlive-binaries (2020.20200327.54578-7) ... update-alternatives: using /usr/bin/xdvi-xaw to provide /usr/bin/xdvi.bin (xdvi.bin) in auto mode update-alternatives: using /usr/bin/bibtex.original to provide /usr/bin/bibtex (bibtex) in auto mode Setting up libglx-dev:i386 (1.3.2-1) ... Setting up libboost-coroutine1.74-dev:i386 (1.74.0-9) ... Setting up libcairo-gobject2:i386 (1.16.0-5) ... Setting up libboost-coroutine-dev:i386 (1.74.0.3) ... Setting up libglu1-mesa:i386 (9.0.1-1) ... Setting up libpangoft2-1.0-0:i386 (1.46.2-3) ... Setting up python3-lib2to3 (3.9.2-1) ... Setting up texlive-base (2020.20210202-3) ... tl-paper: setting paper size for dvips to a4: /var/lib/texmf/dvips/config/config-paper.ps tl-paper: setting paper size for dvipdfmx to a4: /var/lib/texmf/dvipdfmx/dvipdfmx-paper.cfg tl-paper: setting paper size for xdvi to a4: /var/lib/texmf/xdvi/XDvi-paper tl-paper: setting paper size for pdftex to a4: /var/lib/texmf/tex/generic/tex-ini-files/pdftexconfig.tex Setting up libboost-log-dev (1.74.0.3) ... Setting up libgl-dev:i386 (1.3.2-1) ... Setting up libgtk-3-common (3.24.24-4) ... Setting up libpangocairo-1.0-0:i386 (1.46.2-3) ... Setting up libboost-fiber-dev:i386 (1.74.0.3) ... Setting up python3-pkg-resources (52.0.0-3) ... Setting up python3-distutils (3.9.2-1) ... Setting up dh-python (4.20201102+nmu1) ... Setting up libcairo-script-interpreter2:i386 (1.16.0-5) ... Setting up gsettings-desktop-schemas (3.38.0-2) ... Setting up libfabric1 (1.11.0-2) ... Setting up libglib2.0-dev-bin (2.66.8-1) ... Setting up libpython3-dev:i386 (3.9.2-3) ... Setting up python3-setuptools (52.0.0-3) ... Setting up libegl-dev:i386 (1.3.2-1) ... Setting up libpmix2:i386 (4.0.0-4) ... Setting up libfontconfig-dev:i386 (2.13.1-4.2) ... Setting up libopenmpi3:i386 (4.1.0-10) ... Setting up libboost-mpi1.74.0 (1.74.0-9) ... Setting up python3-all (3.9.2-3) ... Setting up libboost-locale-dev:i386 (1.74.0.3) ... Setting up libboost-context-dev:i386 (1.74.0.3) ... Setting up libboost-type-erasure-dev:i386 (1.74.0.3) ... Setting up libglib2.0-dev:i386 (2.66.8-1) ... Setting up texlive-latex-base (2020.20210202-3) ... Setting up python3-dev (3.9.2-3) ... Setting up texlive-latex-recommended (2020.20210202-3) ... Setting up libglu1-mesa-dev:i386 (9.0.1-1) ... Setting up libgvc6 (2.42.2-5) ... Setting up texlive-pictures (2020.20210202-3) ... Setting up libcairo2-dev:i386 (1.16.0-5) ... Setting up glib-networking:i386 (2.66.0-2) ... Setting up libgles-dev:i386 (1.3.2-1) ... Setting up libboost-graph-parallel1.74.0 (1.74.0-9) ... Setting up libpmix-dev:i386 (4.0.0-4) ... 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 graphviz (2.42.2-5) ... Setting up libfontconfig1-dev:i386 (2.13.1-4.2) ... Setting up libsoup2.4-1:i386 (2.72.0-2) ... Setting up mpi-default-bin (1.13) ... Setting up libglvnd-dev:i386 (1.3.2-1) ... Setting up texlive-latex-extra (2020.20210202-3) ... Setting up libboost-python1.74-dev (1.74.0-9) ... Setting up libboost-python-dev (1.74.0.3) ... Setting up libboost-graph-parallel1.74-dev (1.74.0-9) ... Setting up libgl1-mesa-dev:i386 (20.3.4-1) ... Setting up libopenmpi-dev:i386 (4.1.0-10) ... update-alternatives: using /usr/lib/i386-linux-gnu/openmpi/include to provide /usr/include/i386-linux-gnu/mpi (mpi-i386-linux-gnu) in auto mode Setting up libsoup-gnome2.4-1:i386 (2.72.0-2) ... Setting up librest-0.7-0:i386 (0.8.1-1.1) ... Setting up libboost-mpi-python1.74.0 (1.74.0-9) ... Setting up libgtk-3-0:i386 (3.24.24-4) ... Setting up libwxgtk3.0-gtk3-0v5:i386 (3.0.5.1+dfsg-2) ... Setting up libboost-graph-parallel-dev (1.74.0.3) ... Setting up mpi-default-dev (1.13) ... Setting up libboost-mpi1.74-dev (1.74.0-9) ... Setting up libboost-mpi-python1.74-dev (1.74.0-9) ... Setting up libwxgtk3.0-gtk3-dev:i386 (3.0.5.1+dfsg-2) ... update-alternatives: using /usr/lib/i386-linux-gnu/wx/config/gtk3-unicode-3.0 to provide /usr/bin/wx-config (wx-config) in auto mode Setting up libboost-mpi-python-dev (1.74.0.3) ... Setting up libboost-mpi-dev (1.74.0.3) ... Setting up libboost-all-dev (1.74.0.3) ... Processing triggers for libc-bin (2.31-12) ... Processing triggers for tex-common (6.16) ... Running updmap-sys. This may take some time... done. Running mktexlsr /var/lib/texmf ... done. Building format(s) --all. This may take some time... 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... The following additional packages will be installed: libfile-find-rule-perl libnumber-compare-perl libtext-glob-perl The following NEW packages will be installed: libfile-find-rule-perl libnumber-compare-perl libtext-glob-perl usrmerge 0 upgraded, 4 newly installed, 0 to remove and 0 not upgraded. Need to get 59.5 kB of archives. After this operation, 157 kB of additional disk space will be used. Get:1 http://deb.debian.org/debian bullseye/main i386 libnumber-compare-perl all 0.03-1.1 [6956 B] Get:2 http://deb.debian.org/debian bullseye/main i386 libtext-glob-perl all 0.11-1 [8888 B] Get:3 http://deb.debian.org/debian bullseye/main i386 libfile-find-rule-perl all 0.34-1 [30.6 kB] Get:4 http://deb.debian.org/debian bullseye/main i386 usrmerge all 25 [13.0 kB] debconf: delaying package configuration, since apt-utils is not installed Fetched 59.5 kB in 0s (5045 kB/s) Selecting previously unselected package libnumber-compare-perl. (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 ... 78610 files and directories currently installed.) Preparing to unpack .../libnumber-compare-perl_0.03-1.1_all.deb ... Unpacking libnumber-compare-perl (0.03-1.1) ... Selecting previously unselected package libtext-glob-perl. Preparing to unpack .../libtext-glob-perl_0.11-1_all.deb ... Unpacking libtext-glob-perl (0.11-1) ... Selecting previously unselected package libfile-find-rule-perl. Preparing to unpack .../libfile-find-rule-perl_0.34-1_all.deb ... Unpacking libfile-find-rule-perl (0.34-1) ... Selecting previously unselected package usrmerge. Preparing to unpack .../archives/usrmerge_25_all.deb ... Unpacking usrmerge (25) ... Setting up libtext-glob-perl (0.11-1) ... Setting up libnumber-compare-perl (0.03-1.1) ... Setting up libfile-find-rule-perl (0.34-1) ... Setting up usrmerge (25) ... The system has been successfully converted. Processing triggers for man-db (2.9.4-2) ... Not building database; man-db/auto-update is not 'true'. I: Building the package I: Running cd /build/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-6 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Andrius Merkys dpkg-source --before-build . dpkg-buildpackage: info: host architecture i386 debian/rules clean dh clean --with=python3 --builddirectory=/build/openbabel-3.1.1+dfsg/builddir dh_auto_clean -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_autoreconf_clean -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_clean -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir debian/rules binary dh binary --with=python3 --builddirectory=/build/openbabel-3.1.1+dfsg/builddir dh_update_autotools_config -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_autoreconf -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_auto_configure make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_auto_configure -- -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/i386-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON cd builddir && cmake -DCMAKE_INSTALL_PREFIX=/usr -DCMAKE_BUILD_TYPE=None -DCMAKE_INSTALL_SYSCONFDIR=/etc -DCMAKE_INSTALL_LOCALSTATEDIR=/var -DCMAKE_EXPORT_NO_PACKAGE_REGISTRY=ON -DCMAKE_FIND_PACKAGE_NO_PACKAGE_REGISTRY=ON -DCMAKE_INSTALL_RUNSTATEDIR=/run "-GUnix Makefiles" -DCMAKE_VERBOSE_MAKEFILE=ON -DCMAKE_INSTALL_LIBDIR=lib/i386-linux-gnu -DCMAKE_BUILD_TYPE=None -DLIB_SUFFIX=/i386-linux-gnu -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3 -DPERL_BINDINGS=ON -DOBPERL_INSTALLDIRS=vendor -DRUN_SWIG=ON -DCMAKE_SKIP_RPATH=ON -DBUILD_GUI=ON -DENABLE_OPENMP=ON -DBUILD_DOCS=ON -DOPENBABEL_USE_SYSTEM_INCHI=ON .. -- The C compiler identification is GNU 10.2.1 -- The CXX compiler identification is GNU 10.2.1 -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/cc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/c++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done CMake Deprecation Warning at CMakeLists.txt:14 (cmake_policy): The OLD behavior for policy CMP0042 will be removed from a future version of CMake. The cmake-policies(7) manual explains that the OLD behaviors of all policies are deprecated and that a policy should be set to OLD only under specific short-term circumstances. Projects should be ported to the NEW behavior and not rely on setting a policy to OLD. CMake Warning (dev) at /usr/share/cmake-3.18/Modules/FindPackageHandleStandardArgs.cmake:273 (message): The package name passed to `find_package_handle_standard_args` (INCHI) does not match the name of the calling package (Inchi). This can lead to problems in calling code that expects `find_package` result variables (e.g., `_FOUND`) to follow a certain pattern. Call Stack (most recent call first): cmake/modules/FindInchi.cmake:19 (find_package_handle_standard_args) CMakeLists.txt:145 (find_package) This warning is for project developers. Use -Wno-dev to suppress it. -- Found INCHI: /usr/lib/i386-linux-gnu/libinchi.so -- Found LibXml2: /usr/lib/i386-linux-gnu/libxml2.so (found version "2.9.10") -- Found ZLIB: /usr/lib/i386-linux-gnu/libz.so (found version "1.2.11") -- Found wxWidgets: -L/usr/lib/i386-linux-gnu;-pthread;;;-lwx_baseu-3.0;-lwx_gtk3u_core-3.0;-lwx_gtk3u_adv-3.0 (found version "3.0.5") -- Looking for conio.h -- Looking for conio.h - not found -- Looking for sys/time.h -- Looking for sys/time.h - found -- Looking for time.h -- Looking for time.h - found -- Looking for strings.h -- Looking for strings.h - found -- Looking for rpc/xdr.h -- Looking for rpc/xdr.h - found -- Looking for regex.h -- Looking for regex.h - found -- Looking for C++ include sstream -- Looking for C++ include sstream - found -- Looking for rint -- Looking for rint - not found -- Looking for snprintf -- Looking for snprintf - found -- Looking for sranddev -- Looking for sranddev - not found -- Looking for strcasecmp -- Looking for strcasecmp - found -- Looking for strncasecmp -- Looking for strncasecmp - found -- Looking for dlopen in dl -- Looking for dlopen in dl - found -- Looking for sys/types.h -- Looking for sys/types.h - found -- Looking for stdint.h -- Looking for stdint.h - found -- Looking for stddef.h -- Looking for stddef.h - found -- Check size of clock_t -- Check size of clock_t - done -- Performing Test SCANDIR_NEEDS_CONST -- Performing Test SCANDIR_NEEDS_CONST - Failed -- Performing Test HAVE_GCC_VISIBILITY -- Performing Test HAVE_GCC_VISIBILITY - Success -- Checking available shared pointer... -- Performing Test HAVE_STD_SHARED_PTR -- Performing Test HAVE_STD_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR -- Performing Test HAVE_STD_TR1_SHARED_PTR - Failed -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER -- Performing Test HAVE_STD_TR1_SHARED_PTR_IN_TR1_HEADER - Success -- Use std::tr1::shared_ptr in tr1/memory -- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: program_options iostreams -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found Eigen3: /usr/include/eigen3 (Required is at least version "2.91.0") -- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: filesystem iostreams unit_test_framework -- maeparser include dir set as '/usr/include' -- maeparser libraries set as '/usr/lib/i386-linux-gnu/libmaeparser.so' -- Maestro formats will be supported. Using MaeParser libraries at /usr/lib/i386-linux-gnu/libmaeparser.so. -- coordgen include dir set as /usr/include -- coordgen libraries set as '/usr/lib/i386-linux-gnu/libcoordgen.so' -- coordgen templates file set as '/usr/share/coordgen/templates.mae' -- Coordinate generation with Coordgen will be supported. Using Coordgen libraries at /usr/lib/i386-linux-gnu/libcoordgen.so. -- Found PkgConfig: /usr/bin/pkg-config (found version "0.29.2") -- Found RapidJSON: /usr/include (found suitable version "1.1.0", minimum required is "1.1.0") -- JSON formats will be supported. Using RapidJSON 1.1.0 at /usr/include -- Checking for module 'cairo' -- Found cairo, version 1.16.0 -- Found Cairo: /usr/lib/i386-linux-gnu/libcairo.so -- Cairo found. PNG output will be supported. -- Found Doxygen: /usr/bin/doxygen (found version "1.9.1") found components: doxygen dot -- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found suitable version "1.74.0", minimum required is "1.45.0") found components: system -- Looking for pthread.h -- Looking for pthread.h - found -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Found Boost: /usr/lib/i386-linux-gnu/cmake/Boost-1.74.0/BoostConfig.cmake (found version "1.74.0") found components: program_options iostreams -- Looking for getopt -- Looking for getopt - found -- Attempting to build the GUI -- wxWidgets found => GUI will be built -- Found PythonInterp: /usr/bin/python3 (found version "3.9.2") -- Found SWIG: /usr/bin/swig4.0 (found version "4.0.2") -- Found SWIG: /usr/bin/swig4.0 (found suitable version "4.0.2", minimum required is "2.0") -- Found PythonLibs: /usr/lib/i386-linux-gnu/libpython3.9.so (found version "3.9.2") -- Python bindings will be compiled -- Found Perl: /usr/bin/perl (found version "5.32.1") -- Found PerlLibs: /usr/lib/i386-linux-gnu/libperl.so.5.32 (found version "5.32.1") -- Perl bindings will be compiled -- Configuring done -- Generating done CMake Warning: Manually-specified variables were not used by the project: CMAKE_EXPORT_NO_PACKAGE_REGISTRY OBPERL_INSTALLDIRS -- Build files have been written to: /build/openbabel-3.1.1+dfsg/builddir make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_build make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_auto_build cd builddir && make -j18 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/depend.internal". Scanning dependencies of target openbabel make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/openbabel-3.1.1+dfsg/src/atom.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/openbabel-3.1.1+dfsg/src/base.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/openbabel-3.1.1+dfsg/src/bitvec.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/openbabel-3.1.1+dfsg/src/bond.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/builder.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/openbabel-3.1.1+dfsg/src/alias.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/bondtyper.cpp.o -c /build/openbabel-3.1.1+dfsg/src/bondtyper.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/openbabel-3.1.1+dfsg/src/builder.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/openbabel-3.1.1+dfsg/src/canon.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/openbabel-3.1.1+dfsg/src/chains.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/descriptor.cpp.o [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. 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CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/openbabel-3.1.1+dfsg/src/confsearch.cpp [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/openbabel-3.1.1+dfsg/src/distgeom.cpp [ 11%] Building CXX object 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src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetranonplanar.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetraplanar.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS 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-I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OpenBabel::OBMol&, OpenBabel::OBStereo::Ref)': /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); | ^~~~~~~~~ In file included from /usr/include/c++/10/bits/stl_function.h:1392, from /usr/include/c++/10/bits/stl_tree.h:65, from /usr/include/c++/10/map:60, from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:26, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27, from /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26: /usr/include/c++/10/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::ImplicitRefToStereo(OpenBabel::OBMol&, OpenBabel::OBStereo::Ref, OpenBabel::OBStereo::Ref)': /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:3005:16: warning: 'template class std::binder1st' is deprecated [-Wdeprecated-declarations] 3005 | const std::binder1st > equal_to_implicitRef = std::bind1st (equal_to(), (OBStereo::Ref) OBStereo::ImplicitRef); | ^~~~~~~~~ In file included from /usr/include/c++/10/bits/stl_function.h:1392, from /usr/include/c++/10/bits/stl_tree.h:65, from /usr/include/c++/10/map:60, from /build/openbabel-3.1.1+dfsg/include/openbabel/base.h:26, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/stereo.h:27, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h:27, from /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetrahedral.h:27, from /build/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:26: /usr/include/c++/10/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ [ 15%] Linking CXX shared library ../lib/i386-linux-gnu/libopenbabel.so cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/openbabel.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -Wl,-soname,libopenbabel.so.7 -o ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 CMakeFiles/openbabel.dir/alias.cpp.o CMakeFiles/openbabel.dir/atom.cpp.o 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CMakeFiles/openbabel.dir/mol.cpp.o CMakeFiles/openbabel.dir/obconversion.cpp.o CMakeFiles/openbabel.dir/oberror.cpp.o CMakeFiles/openbabel.dir/obfunctions.cpp.o CMakeFiles/openbabel.dir/obiter.cpp.o CMakeFiles/openbabel.dir/obutil.cpp.o CMakeFiles/openbabel.dir/op.cpp.o CMakeFiles/openbabel.dir/parsmart.cpp.o CMakeFiles/openbabel.dir/patty.cpp.o CMakeFiles/openbabel.dir/phmodel.cpp.o CMakeFiles/openbabel.dir/plugin.cpp.o CMakeFiles/openbabel.dir/pointgroup.cpp.o CMakeFiles/openbabel.dir/query.cpp.o CMakeFiles/openbabel.dir/rand.cpp.o CMakeFiles/openbabel.dir/reactionfacade.cpp.o CMakeFiles/openbabel.dir/residue.cpp.o CMakeFiles/openbabel.dir/ring.cpp.o CMakeFiles/openbabel.dir/rotamer.cpp.o CMakeFiles/openbabel.dir/rotor.cpp.o CMakeFiles/openbabel.dir/spectrophore.cpp.o CMakeFiles/openbabel.dir/tautomer.cpp.o CMakeFiles/openbabel.dir/tokenst.cpp.o CMakeFiles/openbabel.dir/transform.cpp.o CMakeFiles/openbabel.dir/typer.cpp.o CMakeFiles/openbabel.dir/obmolecformat.cpp.o CMakeFiles/openbabel.dir/conformersearch.cpp.o CMakeFiles/openbabel.dir/confsearch.cpp.o CMakeFiles/openbabel.dir/distgeom.cpp.o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o CMakeFiles/openbabel.dir/depict/depict.cpp.o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o CMakeFiles/openbabel.dir/math/transform3d.cpp.o CMakeFiles/openbabel.dir/math/vector3.cpp.o CMakeFiles/openbabel.dir/math/align.cpp.o CMakeFiles/openbabel.dir/stereo/stereo.cpp.o CMakeFiles/openbabel.dir/stereo/tetranonplanar.cpp.o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o CMakeFiles/openbabel.dir/stereo/perception.cpp.o CMakeFiles/openbabel.dir/stereo/facade.cpp.o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_symlink_library ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 ../lib/i386-linux-gnu/libopenbabel.so.7 ../lib/i386-linux-gnu/libopenbabel.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src 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/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/depend.internal". Scanning dependencies of target pointcloudformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/depend.internal". Scanning dependencies of target plugin_fingerprints make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target chem3dformat Scanning dependencies of target balstformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/depend.internal". Scanning dependencies of target cacaoformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/depend.internal". Scanning dependencies of target APIInterface make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/depend.internal". make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build Scanning dependencies of target thermoformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build Scanning dependencies of target plugin_descriptors Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/depend.internal". make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target lpmdformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build Scanning dependencies of target mdffformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target bgfformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target maeformat Scanning dependencies of target orcaformat make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target plugin_forcefields make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build Scanning dependencies of target abinitformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/depend.internal". [ 15%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp [ 15%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o [ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp [ 15%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o [ 15%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o [ 15%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o Scanning dependencies of target xsfformat cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchem3dformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp [ 15%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp [ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o [ 16%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 16%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o [ 16%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o [ 16%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp [ 17%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp [ 18%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o [ 18%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp [ 18%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp Scanning dependencies of target plugin_ops make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build Scanning dependencies of target plugin_charges make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/eem.cpp [ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/APIInterface.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Built target APIInterface make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/depend.internal". Scanning dependencies of target vaspformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o [ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp [ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp: In static member function 'static bool OpenBabel::CHEM3D1Format::WriteChem3d(std::ostream&, OpenBabel::OBMol&, const char*)': /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:52: warning: '%d' directive output may be truncated writing between 1 and 10 bytes into a region of size 4 [-Wformat-truncation=] 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); | ^~ /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:309:51: note: directive argument in the range [-536870912, 536873461] 309 | snprintf(type_name, sizeof(type_num), "%d",type_num); | ^~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /build/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, from /build/openbabel-3.1.1+dfsg/src/formats/chem3dformat.cpp:17: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 4 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/balstformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Built target balstformat make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= [ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/chem3dformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/depend.internal". Scanning dependencies of target boxformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Built target chem3dformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/depend.internal". Scanning dependencies of target CSRformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/pointcloudformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 [ 18%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Built target pointcloudformat make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/depend.internal". 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Scanning dependencies of target copyformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 18%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp [ 19%] Linking CXX shared module ../../lib/i386-linux-gnu/cacaoformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 19%] Linking CXX shared module ../../lib/i386-linux-gnu/xsfformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 19%] Built target cacaoformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/depend.internal". 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Scanning dependencies of target siestaformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 19%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 19%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o [ 20%] Linking CXX shared module ../../lib/i386-linux-gnu/bgfformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 [ 20%] Built target xsfformat make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/depend.internal". 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Scanning dependencies of target dlpolyformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build [ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp [ 20%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp [ 20%] Linking CXX shared module ../../lib/i386-linux-gnu/abinitformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 [ 21%] Linking CXX shared module ../../lib/i386-linux-gnu/thermoformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 21%] Built target bgfformat make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg 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-pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/depend.internal". Scanning dependencies of target pwscfformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 21%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 21%] Built target abinitformat [ 21%] Built target thermoformat make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/depend.internal". Scanning dependencies of target nwchemformat Scanning dependencies of target mopacformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 22%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o [ 22%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp [ 22%] Linking CXX shared module ../../lib/i386-linux-gnu/copyformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 In file included from /usr/include/string.h:495, from /usr/include/c++/10/cstring:42, from /build/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:29, from /build/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: In function 'char* strncpy(char*, const char*, size_t)', inlined from 'char* OpenBabel::CSRFormat::PadString(char*, int)' at /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:192:12: /usr/include/i386-linux-gnu/bits/string_fortified.h:106:34: warning: 'char* __builtin_strncpy(char*, const char*, unsigned int)' specified bound depends on the length of the source argument [-Wstringop-overflow=] 106 | return __builtin___strncpy_chk (__dest, __src, __len, __bos (__dest)); | ~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp: In member function 'char* OpenBabel::CSRFormat::PadString(char*, int)': /build/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:192:12: note: length computed here 192 | strncpy(output, input, strlen(input)); | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 22%] Built target copyformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/depend.internal". Scanning dependencies of target zindoformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 22%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp [ 22%] Linking CXX shared module ../../lib/i386-linux-gnu/CSRformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 22%] Built target CSRformat make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/depend.internal". Scanning dependencies of target reportformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp [ 23%] Linking CXX shared module ../../lib/i386-linux-gnu/boxformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 23%] Built target boxformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/depend.internal". Scanning dependencies of target carformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 23%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/none.cpp [ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp [ 23%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/carformat.cpp [ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/canonical.cpp [ 25%] Linking CXX shared module ../../lib/i386-linux-gnu/zindoformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 25%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS 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-Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 25%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 25%] Built target zindoformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= [ 25%] Linking CXX shared module 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Scanning dependencies of target hinformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 25%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 25%] Built target lpmdformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/depend.internal". 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Scanning dependencies of target gulpformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 25%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgulpformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gulpformat.dir/gulpformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gulpformat.cpp [ 25%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp [ 25%] Linking CXX shared module ../../lib/i386-linux-gnu/mdffformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 25%] Built target mdffformat make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/depend.internal". Scanning dependencies of target inchiformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp [ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/carformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 [ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/reportformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target carformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target reportformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/depend.internal". make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= Scanning dependencies of target pngformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/depend.internal". [ 26%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp Scanning dependencies of target fchkformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp [ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/orcaformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/siestaformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target orcaformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/depend.internal". Scanning dependencies of target mpqcformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp [ 26%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/changecell.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 26%] Built target siestaformat make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/depend.internal". Scanning dependencies of target outformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 27%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/outformat.cpp [ 27%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp [ 27%] Linking CXX shared module ../../lib/i386-linux-gnu/hinformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 27%] Built target hinformat make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/depend.internal". Scanning dependencies of target molreport make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 27%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molreport.cpp [ 28%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp [ 28%] Linking CXX shared module ../../lib/i386-linux-gnu/maeformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 28%] Linking CXX shared module ../../lib/i386-linux-gnu/dlpolyformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 29%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_fingerprints.so [ 29%] Built target maeformat cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/depend.internal". Scanning dependencies of target crkformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 29%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrkformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/crkformat.dir/crkformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/crkformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 29%] Built target dlpolyformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= [ 29%] Linking CXX shared module ../../lib/i386-linux-gnu/pngformat.so Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/depend.internal". cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 Scanning dependencies of target tinkerformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 29%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 29%] Built target plugin_fingerprints make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/depend.internal". Scanning dependencies of target shelxformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 30%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 30%] Built target pngformat make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/depend.internal". Scanning dependencies of target MCDLformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 30%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp [ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/mopacformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/gulpformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 [ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/mpqcformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpqcformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 31%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 31%] Built target mopacformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Linking CXX shared module ../../lib/i386-linux-gnu/vaspformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target featformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target mpqcformat /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= [ 32%] Built target gulpformat make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= [ 32%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/featformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/depend.internal". Scanning dependencies of target acrformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build Scanning dependencies of target pdbformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o [ 32%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp [ 32%] Linking CXX shared module ../../lib/i386-linux-gnu/outformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target vaspformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/depend.internal". Scanning dependencies of target povrayformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target outformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/depend.internal". Scanning dependencies of target freefracformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Linking CXX shared module ../../lib/i386-linux-gnu/nwchemformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 32%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target nwchemformat make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= [ 32%] Linking CXX shared module ../../lib/i386-linux-gnu/molreport.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/depend.internal". Scanning dependencies of target qchemformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 32%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target molreport make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/depend.internal". Scanning dependencies of target gausscubeformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp [ 32%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp [ 32%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_descriptors.so cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 32%] Built target plugin_descriptors make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/depend.internal". Scanning dependencies of target mol2format make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 33%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp [ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/shelxformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/featformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 33%] Linking CXX shared module ../../lib/i386-linux-gnu/crkformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 33%] Built target shelxformat make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/depend.internal". cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp Scanning dependencies of target adfformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build [ 33%] Built target featformat make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= [ 33%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/depend.internal". cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dadfformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/adfformat.dir/adfformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp Scanning dependencies of target painterformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 33%] Built target crkformat make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend [ 33%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/depend.internal". Scanning dependencies of target asciiformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 33%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/acrformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/tinkerformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/smileyformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target acrformat make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target tinkerformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/depend.internal". make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= Scanning dependencies of target daltonformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/depend.internal". Scanning dependencies of target nulformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build [ 34%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp [ 34%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target smileyformat make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/depend.internal". Scanning dependencies of target pubchemjsonformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/freefracformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:702:70: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 702 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:35: warning: '%+d' directive output may be truncated writing between 2 and 6 bytes into a region of size 3 [-Wformat-truncation=] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~ /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:739:34: note: directive argument in the range [-32768, 32767] 739 | snprintf(scharge, 3, "%+d", charge); | ^~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 3 and 7 bytes into a destination of size 3 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target freefracformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/depend.internal". Scanning dependencies of target MNAformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp [ 34%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp 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CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/fchkformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fchkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fchkformat.so CMakeFiles/fchkformat.dir/fchkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 34%] Linking CXX shared module ../../lib/i386-linux-gnu/nulformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target fchkformat make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg 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Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/depend.internal". Scanning dependencies of target smilesformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 35%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp [ 35%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp [ 35%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/unique.cpp [ 36%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp: In member function 'virtual bool OpenBabel::MOL2Format::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:720:40: warning: '%-6s' directive output may be truncated writing between 6 and 32767 bytes into a region of size between 32756 and 32760 [-Wformat-truncation=] 720 | snprintf(buffer,BUFF_SIZE,"%7d %-6s %9.4f %9.4f %9.4f %-5s %3s %-8s %9.4f", | ^~~~ 721 | atom->GetIdx(),label, | ~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output 77 or more bytes (assuming 32838) into a destination of size 32768 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/i386-linux-gnu/povrayformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 36%] Built target povrayformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir 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Scanning dependencies of target svgformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp [ 37%] Linking CXX shared module ../../lib/i386-linux-gnu/qchemformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 38%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp [ 38%] Linking CXX shared module ../../lib/i386-linux-gnu/painterformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 38%] Built target qchemformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend [ 39%] Linking CXX shared module ../../lib/i386-linux-gnu/daltonformat.so make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz 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Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/depend.internal". Scanning dependencies of target gamessformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target painterformat [ 40%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/depend.internal". Scanning dependencies of target rxnformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drxnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rxnformat.dir/rxnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target daltonformat make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/depend.internal". Scanning dependencies of target fhiaimsformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp [ 40%] Linking CXX shared module ../../lib/i386-linux-gnu/asciiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target asciiformat make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/depend.internal". 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Scanning dependencies of target textformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/textformat.cpp [ 40%] Linking CXX shared module ../../lib/i386-linux-gnu/inchiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 40%] Linking CXX shared module ../../lib/i386-linux-gnu/MNAformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 40%] Linking CXX shared module ../../lib/i386-linux-gnu/mol2format.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Built target inchiformat make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/depend.internal". Scanning dependencies of target jaguarformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp [ 40%] Built target MNAformat make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/depend.internal". Scanning dependencies of target titleformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o [ 40%] Built target mol2format cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/depend.internal". Scanning dependencies of target cccformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 40%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp [ 40%] Linking CXX shared module ../../lib/i386-linux-gnu/pdbformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/gausscubeformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 41%] Built target pdbformat make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend.internal". Scanning dependencies of target chemdoodlejsonformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target gausscubeformat make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/depend.internal". Scanning dependencies of target confabreport make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp [ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/textformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target textformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= [ 41%] Linking CXX shared module ../../lib/i386-linux-gnu/rxnformat.so Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/depend.internal". cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 Scanning dependencies of target gamessukformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 41%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 41%] Built target rxnformat [ 41%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/depend.internal". Scanning dependencies of target turbomoleformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 42%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp [ 42%] Linking CXX shared module ../../lib/i386-linux-gnu/fhiaimsformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 42%] Built target fhiaimsformat make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/depend.internal". Scanning dependencies of target crystal09format make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 42%] Linking CXX shared module ../../lib/i386-linux-gnu/titleformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 [ 43%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/adfformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target titleformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/depend.internal". Scanning dependencies of target gausszmatformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target adfformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/depend.internal". Scanning dependencies of target chemtoolformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/cccformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 [ 43%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target cccformat make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/depend.internal". Scanning dependencies of target mdlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp [ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/svgformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target svgformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/depend.internal". Scanning dependencies of target amberformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 44%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp [ 45%] Linking CXX shared module ../../lib/i386-linux-gnu/jaguarformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 45%] Built target jaguarformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/depend.internal". Scanning dependencies of target cofformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp [ 45%] Linking CXX shared module ../../lib/i386-linux-gnu/turbomoleformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 45%] Built target turbomoleformat make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color= [ 45%] Linking CXX shared module ../../lib/i386-linux-gnu/chemtoolformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/depend.internal". Scanning dependencies of target cacheformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 45%] Building CXX object src/formats/CMakeFiles/cacheformat.dir/cacheformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacheformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cacheformat.dir/cacheformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cacheformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 46%] Linking CXX shared module ../../lib/i386-linux-gnu/MCDLformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 [ 46%] Built target chemtoolformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/depend.internal". Scanning dependencies of target chemdrawct make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 46%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp [ 47%] Linking CXX shared module ../../lib/i386-linux-gnu/confabreport.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target MCDLformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/depend.internal". Scanning dependencies of target cifformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcifformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cifformat.dir/cifformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp [ 47%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target confabreport make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/depend.internal". Scanning dependencies of target cssrformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp [ 47%] Linking CXX shared module ../../lib/i386-linux-gnu/amberformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 47%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target amberformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/depend.internal". Scanning dependencies of target viewmolformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2865 | snprintf(tcount, 10, "%d", hcount); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 2857 | snprintf(tcount, 10, "%d", i); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 47%] Linking CXX shared module ../../lib/i386-linux-gnu/cacheformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Built target cacheformat make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/depend.internal". Scanning dependencies of target exyzformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 47%] Linking CXX shared module ../../lib/i386-linux-gnu/gausszmatformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 [ 48%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 48%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdrawct.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 [ 48%] Linking CXX shared module ../../lib/i386-linux-gnu/crystal09format.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 48%] Built target gausszmatformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/depend.internal". Scanning dependencies of target fastaformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 48%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 48%] Built target chemdrawct make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= [ 48%] Built target crystal09format make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/depend.internal". Scanning dependencies of target pdbqtformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target fhformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 48%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp [ 49%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp [ 49%] Linking CXX shared module ../../lib/i386-linux-gnu/viewmolformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 49%] Linking CXX shared module ../../lib/i386-linux-gnu/chemkinformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 49%] Linking CXX shared module ../../lib/i386-linux-gnu/cssrformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 49%] Built target viewmolformat make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/depend.internal". Scanning dependencies of target fastsearchformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 49%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 49%] Built target cssrformat make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/depend.internal". Scanning dependencies of target fingerprintformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 49%] Built target chemkinformat make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= [ 49%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/depend.internal". Scanning dependencies of target dmolformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 49%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp [ 49%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/largest.cpp /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~ /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, | ^~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/iomanip:40, from /build/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/pubchemjsonformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchemjsonformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pubchemjsonformat.so CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/cofformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cofformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/gamessformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 50%] Linking CXX shared module ../../lib/i386-linux-gnu/fhformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 50%] Built target cofformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend [ 50%] Built target pubchemjsonformat make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/depend.internal". Scanning dependencies of target fpsformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target ghemicalformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o [ 51%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 51%] Built target fhformat make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/depend.internal". Scanning dependencies of target mmodformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 51%] Built target gamessformat make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= [ 51%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/depend.internal". Scanning dependencies of target msmsformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 51%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp [ 51%] Linking CXX shared module ../../lib/i386-linux-gnu/fastaformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 51%] Built target fastaformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/depend.internal". Scanning dependencies of target gromos96format make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdoodlejsonformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 [ 52%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target chemdoodlejsonformat make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/depend.internal". Scanning dependencies of target acesformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 52%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp [ 53%] Linking CXX shared module ../../lib/i386-linux-gnu/fingerprintformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 53%] Linking CXX shared module ../../lib/i386-linux-gnu/dmolformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 [ 53%] Built target fingerprintformat make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/depend.internal". Scanning dependencies of target lmpdatformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 53%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 53%] Built target dmolformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/depend.internal". /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OpenBabel::OBAtom*, std::ostream&, unsigned int)': /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:363:60: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 363 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:24: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Scanning dependencies of target castepformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp [ 54%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/loader.cpp [ 54%] Linking CXX shared module ../../lib/i386-linux-gnu/msmsformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 54%] Linking CXX shared module ../../lib/i386-linux-gnu/exyzformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 54%] Built target msmsformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/depend.internal". Scanning dependencies of target mmcifformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 54%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 54%] Built target exyzformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= [ 54%] Linking CXX shared module ../../lib/i386-linux-gnu/gamessukformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/depend.internal". /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Scanning dependencies of target xyzformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 55%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp [ 55%] Linking CXX shared module ../../lib/i386-linux-gnu/fpsformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 55%] Built target gamessukformat make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/depend.internal". Scanning dependencies of target moldenformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 55%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 55%] Built target fpsformat make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/depend.internal". Scanning dependencies of target cmlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 55%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp [ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/gromos96format.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/ghemicalformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target gromos96format make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target mpdformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target ghemicalformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= [ 57%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/depend.internal". Scanning dependencies of target opendxformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp [ 57%] Linking CXX shared module ../../lib/i386-linux-gnu/mmodformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 57%] Built target mmodformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/depend.internal". Scanning dependencies of target cdxmlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp [ 58%] Linking CXX shared module ../../lib/i386-linux-gnu/fastsearchformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 58%] Built target fastsearchformat make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/depend.internal". 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Scanning dependencies of target pcmodelformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp [ 60%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp [ 60%] Linking CXX shared module ../../lib/i386-linux-gnu/castepformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 60%] Built target castepformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/depend.internal". 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Scanning dependencies of target posformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/posformat.cpp [ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/smilesformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/mpdformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 [ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/acesformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 62%] Linking CXX shared module ../../lib/i386-linux-gnu/xyzformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 62%] Built target smilesformat [ 63%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target mpdformat make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= [ 63%] Built target acesformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/depend.internal". make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= Scanning dependencies of target molproformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/depend.internal". [ 63%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp Scanning dependencies of target groformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/groformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target xyzformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/depend.internal". Scanning dependencies of target pqrformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp [ 63%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qeq.cpp [ 63%] Linking CXX shared module ../../lib/i386-linux-gnu/pcmodelformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 63%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp [ 63%] Linking CXX shared module ../../lib/i386-linux-gnu/opendxformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/optransform.cpp [ 63%] Built target pcmodelformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/depend.internal". Scanning dependencies of target chemdrawcdx make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target opendxformat make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/depend.internal". Scanning dependencies of target stlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp [ 63%] Linking CXX shared module ../../lib/i386-linux-gnu/lmpdatformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Built target lmpdatformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/depend.internal". Scanning dependencies of target unichemformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp [ 64%] Linking CXX shared module ../../lib/i386-linux-gnu/mdlformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/pdbqtformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/posformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/cdxmlformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/moldenformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 11 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:528:66: warning: '%-3s' directive output may be truncated writing between 3 and 15 bytes into a region of size 9 [-Wformat-truncation=] 528 | snprintf(padded_name, sizeof(padded_name), " %-3s", tmp); | ^~~~ ~~~ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 17 bytes into a destination of size 10 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 65%] Built target mdlformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target pdbqtformat Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/depend.internal". make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= Scanning dependencies of target alchemyformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build [ 65%] Built target posformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/depend.internal". [ 65%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/depend.internal". cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp Scanning dependencies of target gaussformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target wlnformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp [ 65%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target cdxmlformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= [ 65%] Built target moldenformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/depend.internal". Scanning dependencies of target xedformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/depend.internal". Scanning dependencies of target msiformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp [ 65%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp [ 65%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/stlformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target stlformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/depend.internal". Scanning dependencies of target yasaraformat [ 65%] Linking CXX shared module ../../lib/i386-linux-gnu/unichemformat.so make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 65%] Building CXX object src/formats/CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dyasaraformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp [ 66%] Linking CXX shared module ../../lib/i386-linux-gnu/cifformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 66%] Built target unichemformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= [ 67%] Linking CXX shared module ../../lib/i386-linux-gnu/molproformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/depend.internal". /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Scanning dependencies of target rinchiformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 67%] Built target molproformat make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= [ 67%] Built target cifformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= [ 67%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/depend.internal". Scanning dependencies of target rsmiformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/depend.internal". make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target PQSformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp [ 67%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp [ 67%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp [ 67%] Linking CXX shared module ../../lib/i386-linux-gnu/mmcifformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 67%] Linking CXX shared module ../../lib/i386-linux-gnu/xedformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/pqrformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 [ 68%] Built target mmcifformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/groformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/depend.internal". Scanning dependencies of target aoforceformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 68%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target xedformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend [ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/alchemyformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/depend.internal". Scanning dependencies of target pubchem make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target pqrformat make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xtcformat.dir/DependInfo.cmake --color= [ 68%] Built target groformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xtcformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xtcformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xtcformat.dir/depend.internal". make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= Scanning dependencies of target xtcformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/depend.internal". [ 68%] Building CXX object src/formats/CMakeFiles/xtcformat.dir/xtcformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxtcformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xtcformat.dir/xtcformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xtcformat.cpp Scanning dependencies of target png2format make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/png2format.cpp [ 68%] Built target alchemyformat make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/depend.internal". Scanning dependencies of target xmlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp [ 69%] Linking CXX shared module ../../lib/i386-linux-gnu/msiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp: In member function 'virtual bool OpenBabel::YOBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:572:36: warning: '__builtin___snprintf_chk' output truncated before the last format character [-Wformat-truncation=] 572 | snprintf(&buffer[12], 4, "%4d",res->GetNum()); } | ^ In file included from /usr/include/stdio.h:867, from /usr/include/c++/10/cstdio:42, from /usr/include/c++/10/ext/string_conversions.h:43, from /usr/include/c++/10/bits/basic_string.h:6545, from /usr/include/c++/10/string:55, from /usr/include/c++/10/bits/locale_classes.h:40, from /usr/include/c++/10/bits/ios_base.h:41, from /usr/include/c++/10/ios:42, from /usr/include/c++/10/ostream:38, from /usr/include/c++/10/iostream:39, from /build/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24, from /build/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/openbabel-3.1.1+dfsg/src/formats/yasaraformat.cpp:34: /usr/include/i386-linux-gnu/bits/stdio2.h:67:35: note: '__builtin___snprintf_chk' output between 5 and 12 bytes into a destination of size 4 67 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 70%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/sort.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 70%] Built target msiformat make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/depend.internal". Scanning dependencies of target cmlreactformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp [ 70%] Linking CXX shared module ../../lib/i386-linux-gnu/yasaraformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 70%] Built target yasaraformat make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/depend.internal". Scanning dependencies of target obrms make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrms.cpp [ 71%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp [ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/PQSformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 71%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Built target PQSformat make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/depend.internal". Scanning dependencies of target obspectrophore make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp [ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/rinchiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Built target rinchiformat make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= [ 71%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/depend.internal". 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Scanning dependencies of target obgrep make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obgrep.cpp [ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/rsmiformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/xtcformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xtcformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xtcformat.so CMakeFiles/xtcformat.dir/xtcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 71%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp [ 71%] Built target rsmiformat make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/depend.internal". 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Scanning dependencies of target obtautomer make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obtautomer.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target xtcformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/depend.internal". 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[ 72%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdrawcdx.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Scanning dependencies of target obabel make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object tools/CMakeFiles/obabel.dir/obabel.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obabel.dir/obabel.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obabel.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target chemdrawcdx make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/depend.internal". 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Scanning dependencies of target obthermo make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:29: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:104:51: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 104 | << __DATE__ << " -- " << __TIME__ << endl; | ^~~~~~~~ /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:417:55: warning: macro "__DATE__" might prevent reproducible builds [-Wdate-time] 417 | cout << "Open Babel " << BABEL_VERSION << " -- " << __DATE__ << " -- " | ^~~~~~~~ /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ [ 72%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obthermo.cpp [ 72%] Linking CXX shared module ../../lib/i386-linux-gnu/aoforceformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target aoforceformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/depend.internal". 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Scanning dependencies of target obconformer make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obconformer.cpp [ 72%] Linking CXX executable ../bin/obrms cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 72%] Linking CXX executable ../bin/obgrep cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 72%] Built target obrms make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/depend.internal". 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Scanning dependencies of target obenergy make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o [ 73%] Linking CXX shared module ../../lib/i386-linux-gnu/wlnformat.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obenergy.cpp /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 73%] Built target obgrep make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/depend.internal". 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Scanning dependencies of target obsym make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o [ 74%] Linking CXX shared module ../../lib/i386-linux-gnu/xmlformat.so cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obsym.cpp cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 74%] Built target wlnformat make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/depend.internal". 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Scanning dependencies of target obfit make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build [ 74%] Linking CXX executable ../bin/obtautomer cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 75%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obfit.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 75%] Built target xmlformat make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/depend.internal". 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Scanning dependencies of target obprobe make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 75%] Building CXX object tools/CMakeFiles/obprobe.dir/obprobe.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obprobe.cpp [ 76%] Linking CXX shared module ../../lib/i386-linux-gnu/png2format.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obtautomer make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= [ 76%] Linking CXX shared module ../../lib/i386-linux-gnu/pubchem.so cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/depend.internal". Scanning dependencies of target obfitall make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obfitall.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Linking CXX executable ../bin/obthermo [ 76%] Built target png2format cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/depend.internal". Scanning dependencies of target obgen make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obgen.cpp [ 76%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp [ 76%] Built target pubchem make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/depend.internal". Scanning dependencies of target obminimize make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obminimize.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obthermo make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/depend.internal". Scanning dependencies of target obdistgen make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obdistgen.cpp [ 76%] Linking CXX executable ../bin/obspectrophore cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 [ 76%] Linking CXX executable ../bin/obabel cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obabel make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= [ 76%] Built target obspectrophore make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/depend.internal". Scanning dependencies of target obmm Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target obrotate make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obmm.cpp [ 76%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrotate.cpp [ 76%] Linking CXX executable ../bin/obsym cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 76%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/xout.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target obsym make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/depend.internal". Scanning dependencies of target obprop make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 76%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obprop.cpp [ 77%] Linking CXX executable ../bin/obconformer cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 77%] Linking CXX executable ../bin/obenergy cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 [ 77%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 77%] Built target obconformer make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/depend.internal". Scanning dependencies of target obrotamer make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 77%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/openbabel-3.1.1+dfsg/tools/obrotamer.cpp [ 77%] Built target obenergy make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/GUI /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/GUI /build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/depend.internal". Scanning dependencies of target obgui make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 77%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp [ 77%] Linking CXX executable ../bin/obminimize cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 77%] Built target obminimize make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/depend.internal". Scanning dependencies of target roundtrip make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 77%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o [ 78%] Linking CXX executable ../bin/obgen cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/openbabel-3.1.1+dfsg/test/roundtrip.cpp /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 78%] Linking CXX executable ../bin/obprobe cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 78%] Built target obgen make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/depend.internal". Scanning dependencies of target test_inchiwrite make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 78%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/openbabel-3.1.1+dfsg/test/inchiwrite.cpp [ 78%] Built target obprobe make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/depend.internal". 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[ 78%] Linking CXX executable ../bin/obfitall cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 78%] Linking CXX executable ../bin/obfit cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Scanning dependencies of target test_runner make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp [ 79%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/conformer.cpp [ 80%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opalign.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target obfitall make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake 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Dependee "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/depend.internal". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target obfit make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= [ 81%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/depend.internal". Dependee "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/depend.internal". [ 81%] Linking CXX executable ../bin/obdistgen cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 [ 81%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security 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object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.9 -I/usr/lib/i386-linux-gnu/perl/5.32/CORE -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c 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-fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 82%] Built target obdistgen [ 82%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include 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executable ../bin/obmm cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 [ 84%] Built target obprop /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 84%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS 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-Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 86%] Built target cmlformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 86%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp [ 86%] Built target roundtrip [ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/optswx.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/obgui.dir/optswx.cpp.o -c /build/openbabel-3.1.1+dfsg/src/GUI/optswx.cpp [ 87%] Linking CXX executable ../bin/obrotamer cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 87%] Built target gaussformat [ 87%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 87%] Built target obrotamer [ 87%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp [ 87%] Linking CXX executable ../bin/test_inchiwrite cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script 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CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/i386-linux-gnu/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/carspacegrouptest.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ 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-DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cistranstest.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 88%] Built target cmlreactformat [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/graphsymtest.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread 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CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/addhtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/implicitHtest.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 89%] Built target plugin_ops [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/lssrtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/multicmltest.cpp [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/periodictest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/regressionstest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/rotortest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/shuffletest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smilestest.cpp [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/spectrophoretest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/squareplanartest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereotest.cpp [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/stereoperceptiontest.cpp [ 92%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_forcefields.so cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tautomertest.cpp [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 92%] Built target plugin_forcefields [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetranonplanartest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/tetraplanartest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/tetraplanartest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/maereadertest.cpp [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aromatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/openbabel-3.1.1+dfsg/test/atom.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/openbabel-3.1.1+dfsg/test/bond.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cansmi.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/test/charge_gasteiger.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/conversion.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/conversion.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversion.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/datatest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/datatest.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffgaff.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffghemical.cpp [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffmmff94.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffmmff94.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffmmff94.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ffuff.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/openbabel-3.1.1+dfsg/test/formalcharge.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/openbabel-3.1.1+dfsg/test/format.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/openbabel-3.1.1+dfsg/test/formula.cpp [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/openbabel-3.1.1+dfsg/test/internalcoord.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmarts.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmarts.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/invalidsmiles.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o -c /build/openbabel-3.1.1+dfsg/test/invalidsmiles.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/openbabel-3.1.1+dfsg/test/iterators.cpp [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/openbabel-3.1.1+dfsg/test/logp_psa.cpp [ 97%] Linking CXX executable ../../bin/obgui cd /build/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgui.dir/link.txt --verbose=1 [ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/openbabel-3.1.1+dfsg/test/math.cpp /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -L/usr/lib/i386-linux-gnu -pthread -lwx_baseu-3.0 -lwx_gtk3u_core-3.0 -lwx_gtk3u_adv-3.0 [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/openbabel-3.1.1+dfsg/test/mol.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/openbabel-3.1.1+dfsg/test/phmodel.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/openbabel-3.1.1+dfsg/test/residue.cpp [ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/ringtest.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartstest.cpp make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 99%] Built target obgui [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat 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/usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp [100%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/openbabel-3.1.1+dfsg/builddir/include -I/build/openbabel-3.1.1+dfsg/data -I/build/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/openbabel-3.1.1+dfsg/test -isystem /usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/obtest.cpp [100%] Linking CXX executable ../bin/test_runner cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o 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../bin/test_runner ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [100%] Built target test_runner In file included from /usr/include/string.h:495, from /usr/include/python3.9/Python.h:30, from /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:177: In function 'char* strncpy(char*, const char*, size_t)', inlined from 'void SWIG_Python_addvarlink(PyObject*, char*, PyObject* (*)(), int (*)(PyObject*))' at /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:48604:16: /usr/include/i386-linux-gnu/bits/string_fortified.h:106:34: warning: 'char* __builtin_strncpy(char*, const char*, unsigned int)' specified bound depends on the length of the source argument [-Wstringop-overflow=] 106 | return __builtin___strncpy_chk (__dest, __src, __len, __bos (__dest)); | ~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void SWIG_Python_addvarlink(PyObject*, char*, PyObject* (*)(), int (*)(PyObject*))': /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:48601:27: note: length computed here 48601 | size_t size = strlen(name)+1; | ~~~~~~^~~~~~ [100%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_charges.so cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [100%] Built target plugin_charges [100%] Linking CXX shared module ../lib/i386-linux-gnu/_openbabel.so cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/_openbabel.so CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -lpython3.9 ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_python [100%] Linking CXX shared module ../lib/i386-linux-gnu/OpenBabel.so cd /build/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_perl.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/i386-linux-gnu/OpenBabel.so CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o /usr/lib/i386-linux-gnu/libperl.so.5.32 ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -ldl -lm -lpthread -lc -lcrypt make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [100%] Built target bindings_perl make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -C /build/openbabel-3.1.1+dfsg/builddir docs make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 docs make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start 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of file '/build/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. 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To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'PERL_PATH' at line 1599 of file '/build/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: Tag 'MSCGEN_PATH' at line 1620 of file '/build/openbabel-3.1.1+dfsg/Doxyfile' has become obsolete. To avoid this warning please remove this line from your configuration file or upgrade it using "doxygen -u" warning: argument 'a4wide' for option PAPER_TYPE is not a valid enum value Using the default: a4! warning: doxygen no longer ships with the FreeSans font. You may want to clear or change DOT_FONTNAME. Otherwise you run the risk that the wrong font is being used for dot generated graphs. /build/openbabel-3.1.1+dfsg/include/openbabel/rotor.h:580: warning: unbalanced grouping commands /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetraplanar.h:38: warning: multiple use of section label 'Combinations' while adding section, (first occurrence: /build/openbabel-3.1.1+dfsg/include/openbabel/stereo/tetranonplanar.h, line 41) /build/openbabel-3.1.1+dfsg/src/confsearch.cpp:336: warning: documented symbol 'int DiverseConfGen' was not declared or defined. /build/openbabel-3.1.1+dfsg/src/data_utilities.cpp:35: warning: The following parameters of OpenBabel::extract_thermochemistry(OpenBabel::OBMol &mol, bool bVerbose, int *Nsymm, int Nrotbonds, double dbdt, double *temperature, double *DeltaHf0, double *DeltaHfT, double *DeltaGfT, double *DeltaSfT, double *S0T, double *CVT, double *CPT, std::vector< double > &Scomponents, double *ZPVE) are not documented: parameter 'Nrotbonds' parameter 'dbdt' parameter 'CPT' parameter 'ZPVE' /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:162: warning: argument 'Unnamed' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::ParseLine(const char *line) /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:165: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char *line) is not documented: parameter 'line' /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:166: warning: argument 'dhof1' of command @param is not found in the argument list of OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) /build/openbabel-3.1.1+dfsg/include/openbabel/data.h:178: warning: The following parameter of OpenBabel::OBAtomicHeatOfFormationTable::GetHeatOfFormation(std::string elem, int charge, std::string method, double T, double *dhof0, double *dhofT, double *S0T) is not documented: parameter 'dhofT' /build/openbabel-3.1.1+dfsg/include/openbabel/generic.h:508: warning: argument 'cart' of command @param is not found in the argument list of OBUnitCell::MinimumImageFractional(vector3 frac) /build/openbabel-3.1.1+dfsg/include/openbabel/generic.h:511: warning: The following parameter of OpenBabel::OBUnitCell::MinimumImageFractional(vector3 frac) is not documented: parameter 'frac' /build/openbabel-3.1.1+dfsg/include/openbabel/rotamer.h:111: warning: documented empty return type of OpenBabel::OBRotamerList::ExpandConformerList /build/openbabel-3.1.1+dfsg/include/openbabel/text.h:68: warning: argument 'pos' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections /build/openbabel-3.1.1+dfsg/include/openbabel/text.h:68: warning: argument 'ToInsertOnly' from the argument list of OpenBabel::OBText::GetText has multiple @param documentation sections make[5]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Built target docs make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' debian/rules override_dh_auto_test make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' BABEL_LIBDIR=/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu \ LD_LIBRARY_PATH=/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu \ dh_auto_test cd builddir && make -j18 test ARGS\+=-j18 make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' Running tests... /usr/bin/ctest --force-new-ctest-process -j18 Test project /build/openbabel-3.1.1+dfsg/builddir Start 1: test_align_1 Start 2: test_align_2 Start 3: test_align_3 Start 4: test_align_4 Start 5: test_align_5 Start 6: test_alias_1 Start 7: test_automorphism_1 Start 8: test_automorphism_2 Start 9: test_automorphism_3 Start 10: test_automorphism_4 Start 11: test_automorphism_5 Start 12: test_automorphism_6 Start 13: test_automorphism_7 Start 14: test_automorphism_8 Start 15: test_automorphism_9 Start 16: test_automorphism_10 Start 17: test_builder_1 Start 18: test_builder_2 1/229 Test #1: test_align_1 ..................... Passed 0.04 sec Start 19: test_builder_3 2/229 Test #2: test_align_2 ..................... Passed 0.04 sec Start 20: test_builder_4 3/229 Test #3: test_align_3 ..................... Passed 0.04 sec Start 21: test_builder_5 4/229 Test #7: test_automorphism_1 .............. Passed 0.05 sec Start 22: test_builder_6 5/229 Test #9: test_automorphism_3 .............. Passed 0.05 sec Start 23: test_canonconsistent_1 6/229 Test #11: test_automorphism_5 .............. Passed 0.05 sec Start 24: test_canonconsistent_2 7/229 Test #12: test_automorphism_6 .............. Passed 0.05 sec Start 25: test_canonconsistent_3 8/229 Test #8: test_automorphism_2 .............. Passed 0.06 sec Start 26: test_canonfragment_1 9/229 Test #10: test_automorphism_4 .............. Passed 0.06 sec Start 27: test_canonstable_1 10/229 Test #6: test_alias_1 ..................... Passed 0.07 sec Start 28: test_carspacegroup_1 11/229 Test #13: test_automorphism_7 .............. Passed 0.06 sec Start 29: test_carspacegroup_2 12/229 Test #15: test_automorphism_9 .............. Passed 0.06 sec Start 30: test_carspacegroup_3 13/229 Test #14: test_automorphism_8 .............. Passed 0.06 sec Start 31: test_carspacegroup_4 14/229 Test #16: test_automorphism_10 ............. Passed 0.06 sec Start 32: test_cifspacegroup_1 15/229 Test #24: test_canonconsistent_2 ........... Passed 0.06 sec Start 33: test_cifspacegroup_2 16/229 Test #26: test_canonfragment_1 ............. Passed 0.05 sec Start 34: test_cifspacegroup_3 17/229 Test #28: test_carspacegroup_1 ............. Passed 0.05 sec Start 35: test_cifspacegroup_4 18/229 Test #34: test_cifspacegroup_3 ............. Passed 0.01 sec Start 36: test_cifspacegroup_5 19/229 Test #25: test_canonconsistent_3 ........... Passed 0.09 sec Start 37: test_cifspacegroup_6 20/229 Test #4: test_align_4 ..................... Passed 0.16 sec Start 38: test_cifspacegroup_7 21/229 Test #5: test_align_5 ..................... Passed 0.16 sec Start 39: test_cifspacegroup_8 22/229 Test #19: test_builder_3 ................... Passed 0.17 sec Start 40: test_cifspacegroup_9 23/229 Test #21: test_builder_5 ................... Passed 0.19 sec Start 41: test_cifspacegroup_10 24/229 Test #20: test_builder_4 ................... Passed 0.21 sec Start 42: test_cifspacegroup_11 25/229 Test #22: test_builder_6 ................... Passed 0.21 sec Start 43: test_cifspacegroup_12 26/229 Test #23: test_canonconsistent_1 ........... Passed 0.44 sec Start 44: test_cifspacegroup_13 27/229 Test #44: test_cifspacegroup_13 ............ Passed 0.33 sec Start 45: test_cistrans_1 28/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec Start 46: test_cistrans_2 29/229 Test #46: test_cistrans_2 .................. Passed 0.02 sec Start 47: test_cistrans_3 30/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec Start 48: test_cistrans_4 31/229 Test #48: test_cistrans_4 .................. Passed 0.02 sec Start 49: test_cistrans_5 32/229 Test #49: test_cistrans_5 .................. Passed 0.02 sec Start 50: test_cistrans_6 33/229 Test #36: test_cifspacegroup_5 ............. Passed 0.86 sec Start 51: test_cistrans_7 34/229 Test #38: test_cifspacegroup_7 ............. Passed 0.84 sec Start 52: test_cistrans_8 35/229 Test #50: test_cistrans_6 .................. Passed 0.10 sec Start 53: test_cistrans_9 36/229 Test #52: test_cistrans_8 .................. Passed 0.05 sec Start 54: test_conversion_1 37/229 Test #51: test_cistrans_7 .................. Passed 0.08 sec Start 55: test_graphsym_1 38/229 Test #53: test_cistrans_9 .................. Passed 0.05 sec Start 56: test_graphsym_2 39/229 Test #56: test_graphsym_2 .................. Passed 0.05 sec Start 57: test_graphsym_3 40/229 Test #54: test_conversion_1 ................ Passed 0.10 sec Start 58: test_graphsym_4 41/229 Test #55: test_graphsym_1 .................. Passed 0.11 sec Start 59: test_graphsym_5 42/229 Test #37: test_cifspacegroup_6 ............. Passed 1.05 sec Start 60: test_gzip_1 43/229 Test #57: test_graphsym_3 .................. Passed 0.12 sec Start 61: test_addh_1 44/229 Test #58: test_graphsym_4 .................. Passed 0.12 sec Start 62: test_implicitH_1 45/229 Test #31: test_carspacegroup_4 ............. Passed 1.21 sec Start 63: test_lssr_1 46/229 Test #59: test_graphsym_5 .................. Passed 0.14 sec Start 64: test_lssr_2 47/229 Test #32: test_cifspacegroup_1 ............. Passed 1.28 sec Start 65: test_lssr_3 48/229 Test #39: test_cifspacegroup_8 ............. Passed 1.21 sec Start 66: test_lssr_4 49/229 Test #35: test_cifspacegroup_4 ............. Passed 1.27 sec Start 67: test_lssr_5 50/229 Test #62: test_implicitH_1 ................. Passed 0.12 sec Start 68: test_isomorphism_1 51/229 Test #43: test_cifspacegroup_12 ............ Passed 1.15 sec Start 69: test_isomorphism_2 52/229 Test #40: test_cifspacegroup_9 ............. Passed 1.21 sec Start 70: test_isomorphism_3 53/229 Test #29: test_carspacegroup_2 ............. Passed 1.38 sec Start 71: test_isomorphism_4 54/229 Test #68: test_isomorphism_1 ............... Passed 0.08 sec Start 72: test_isomorphism_5 55/229 Test #69: test_isomorphism_2 ............... Passed 0.09 sec Start 73: test_isomorphism_6 56/229 Test #30: test_carspacegroup_3 ............. Passed 1.44 sec Start 74: test_isomorphism_7 57/229 Test #33: test_cifspacegroup_2 ............. Passed 1.42 sec Start 75: test_isomorphism_8 58/229 Test #70: test_isomorphism_3 ............... Passed 0.13 sec Start 76: test_isomorphism_9 59/229 Test #67: test_lssr_5 ...................... Passed 0.17 sec Start 77: test_multicml_1 60/229 Test #71: test_isomorphism_4 ............... Passed 0.13 sec Start 78: test_periodic_1 61/229 Test #63: test_lssr_1 ...................... Passed 0.31 sec Start 79: test_periodic_2 62/229 Test #72: test_isomorphism_5 ............... Passed 0.13 sec Start 80: test_periodic_3 63/229 Test #73: test_isomorphism_6 ............... Passed 0.12 sec Start 81: test_periodic_4 64/229 Test #74: test_isomorphism_7 ............... Passed 0.12 sec Start 82: test_regressions_1 65/229 Test #75: test_isomorphism_8 ............... Passed 0.11 sec Start 83: test_regressions_221 66/229 Test #60: test_gzip_1 ...................... Passed 0.46 sec Start 84: test_regressions_222 67/229 Test #41: test_cifspacegroup_10 ............ Passed 1.43 sec Start 85: test_regressions_223 68/229 Test #78: test_periodic_1 .................. Passed 0.09 sec Start 86: test_regressions_224 69/229 Test #79: test_periodic_2 .................. Passed 0.10 sec Start 87: test_regressions_225 70/229 Test #42: test_cifspacegroup_11 ............***Failed Error regular expression found in output. Regex=[FAIL] 1.46 sec /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp:295: pdb.find("HETATM 17 O UNL 8 1.954 8.956 3.035 1.00") != string::npos (FAIL) Start 88: test_regressions_226 71/229 Test #76: test_isomorphism_9 ............... Passed 0.18 sec Start 89: test_regressions_227 72/229 Test #77: test_multicml_1 .................. Passed 0.17 sec Start 90: test_regressions_228 73/229 Test #81: test_periodic_4 .................. Passed 0.12 sec Start 91: test_regressions_240 74/229 Test #80: test_periodic_3 .................. Passed 0.15 sec Start 92: test_regressions_241 75/229 Test #83: test_regressions_221 ............. Passed 0.11 sec Start 93: test_regressions_242 76/229 Test #82: test_regressions_1 ............... Passed 0.13 sec Start 94: test_regressions_1794 77/229 Test #86: test_regressions_224 ............. Passed 0.11 sec Start 95: test_regressions_2111 78/229 Test #84: test_regressions_222 ............. Passed 0.13 sec Start 96: test_rotor_1 79/229 Test #87: test_regressions_225 ............. Passed 0.10 sec Start 97: test_rotor_2 80/229 Test #85: test_regressions_223 ............. Passed 0.13 sec Start 98: test_rotor_3 81/229 Test #88: test_regressions_226 ............. Passed 0.10 sec Start 99: test_rotor_4 82/229 Test #89: test_regressions_227 ............. Passed 0.10 sec Start 100: test_shuffle_1 83/229 Test #90: test_regressions_228 ............. Passed 0.09 sec Start 101: test_shuffle_2 84/229 Test #91: test_regressions_240 ............. Passed 0.10 sec Start 102: test_shuffle_3 85/229 Test #96: test_rotor_1 ..................... Passed 0.07 sec Start 103: test_shuffle_4 86/229 Test #94: test_regressions_1794 ............ Passed 0.10 sec Start 104: test_shuffle_5 87/229 Test #93: test_regressions_242 ............. Passed 0.12 sec Start 105: test_smiles_1 88/229 Test #92: test_regressions_241 ............. Passed 0.14 sec Start 106: test_smiles_2 89/229 Test #95: test_regressions_2111 ............ Passed 0.12 sec Start 107: test_smiles_3 90/229 Test #99: test_rotor_4 ..................... Passed 0.11 sec Start 108: test_spectrophore_1 91/229 Test #97: test_rotor_2 ..................... Passed 0.13 sec Start 109: test_spectrophore_2 92/229 Test #98: test_rotor_3 ..................... Passed 0.14 sec Start 110: test_spectrophore_3 93/229 Test #105: test_smiles_1 .................... Passed 0.07 sec Start 111: test_spectrophore_4 94/229 Test #106: test_smiles_2 .................... Passed 0.10 sec Start 112: test_spectrophore_5 95/229 Test #109: test_spectrophore_2 .............. Passed 0.07 sec Start 113: test_squareplanar_1 96/229 Test #103: test_shuffle_4 ................... Passed 0.15 sec Start 114: test_squareplanar_2 97/229 Test #110: test_spectrophore_3 .............. Passed 0.08 sec Start 115: test_squareplanar_3 98/229 Test #112: test_spectrophore_5 .............. Passed 0.04 sec Start 116: test_squareplanar_4 99/229 Test #113: test_squareplanar_1 .............. Passed 0.04 sec Start 117: test_squareplanar_5 100/229 Test #107: test_smiles_3 .................... Passed 0.15 sec Start 118: test_stereo_1 101/229 Test #111: test_spectrophore_4 .............. Passed 0.09 sec Start 119: test_stereo_2 102/229 Test #114: test_squareplanar_2 .............. Passed 0.05 sec Start 120: test_stereo_3 103/229 Test #115: test_squareplanar_3 .............. Passed 0.05 sec Start 121: test_stereo_4 104/229 Test #116: test_squareplanar_4 .............. Passed 0.05 sec Start 122: test_stereo_5 105/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec Start 123: test_stereo_6 106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec Start 124: test_stereoperception_1 107/229 Test #119: test_stereo_2 .................... Passed 0.08 sec Start 125: test_stereoperception_2 108/229 Test #120: test_stereo_3 .................... Passed 0.08 sec Start 126: test_stereoperception_3 109/229 Test #121: test_stereo_4 .................... Passed 0.08 sec Start 127: test_stereoperception_4 110/229 Test #102: test_shuffle_3 ................... Passed 0.32 sec Start 128: test_tautomer_1 111/229 Test #104: test_shuffle_5 ................... Passed 0.31 sec Start 129: test_tautomer_2 112/229 Test #122: test_stereo_5 .................... Passed 0.12 sec Start 130: test_tautomer_3 113/229 Test #124: test_stereoperception_1 .......... Passed 0.12 sec Start 131: test_tautomer_4 114/229 Test #125: test_stereoperception_2 .......... Passed 0.11 sec Start 132: test_tautomer_5 115/229 Test #127: test_stereoperception_4 .......... Passed 0.09 sec Start 133: test_tautomer_6 116/229 Test #126: test_stereoperception_3 .......... Passed 0.12 sec Start 134: test_tautomer_7 117/229 Test #128: test_tautomer_1 .................. Passed 0.10 sec Start 135: test_tautomer_8 118/229 Test #131: test_tautomer_4 .................. Passed 0.08 sec Start 136: test_tautomer_9 119/229 Test #132: test_tautomer_5 .................. Passed 0.09 sec Start 137: test_tautomer_10 120/229 Test #133: test_tautomer_6 .................. Passed 0.10 sec Start 138: test_tautomer_11 121/229 Test #134: test_tautomer_7 .................. Passed 0.10 sec Start 139: test_tautomer_12 122/229 Test #135: test_tautomer_8 .................. Passed 0.10 sec Start 140: test_tautomer_13 123/229 Test #123: test_stereo_6 .................... Passed 0.29 sec Start 141: test_tautomer_14 124/229 Test #129: test_tautomer_2 .................. Passed 0.20 sec Start 142: test_tautomer_15 125/229 Test #130: test_tautomer_3 .................. Passed 0.21 sec Start 143: test_tautomer_16 126/229 Test #136: test_tautomer_9 .................. Passed 0.13 sec Start 144: test_tautomer_17 127/229 Test #138: test_tautomer_11 ................. Passed 0.10 sec Start 145: test_tautomer_18 128/229 Test #137: test_tautomer_10 ................. Passed 0.14 sec Start 146: test_tautomer_19 129/229 Test #139: test_tautomer_12 ................. Passed 0.12 sec Start 147: test_tautomer_20 130/229 Test #140: test_tautomer_13 ................. Passed 0.11 sec Start 148: test_tautomer_21 131/229 Test #100: test_shuffle_1 ................... Passed 0.69 sec Start 149: test_tautomer_22 132/229 Test #143: test_tautomer_16 ................. Passed 0.11 sec Start 150: test_tautomer_23 133/229 Test #145: test_tautomer_18 ................. Passed 0.09 sec Start 151: test_tautomer_24 134/229 Test #141: test_tautomer_14 ................. Passed 0.15 sec Start 152: test_tautomer_25 135/229 Test #142: test_tautomer_15 ................. Passed 0.15 sec Start 153: test_tautomer_26 136/229 Test #144: test_tautomer_17 ................. Passed 0.13 sec Start 154: test_tautomer_27 137/229 Test #101: test_shuffle_2 ................... Passed 0.76 sec Start 155: test_tautomer_28 138/229 Test #146: test_tautomer_19 ................. Passed 0.14 sec Start 156: test_tetrahedral_1 139/229 Test #147: test_tautomer_20 ................. Passed 0.13 sec Start 157: test_tetrahedral_2 140/229 Test #148: test_tautomer_21 ................. Passed 0.13 sec Start 158: test_tetrahedral_3 141/229 Test #151: test_tautomer_24 ................. Passed 0.09 sec Start 159: test_tetrahedral_4 142/229 Test #152: test_tautomer_25 ................. Passed 0.10 sec Start 160: test_tetrahedral_5 143/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec Start 161: test_tetranonplanar_1 144/229 Test #157: test_tetrahedral_2 ............... Passed 0.05 sec Start 162: test_tetraplanar_1 145/229 Test #158: test_tetrahedral_3 ............... Passed 0.04 sec Start 163: test_uniqueid_1 146/229 Test #153: test_tautomer_26 ................. Passed 0.12 sec Start 164: test_uniqueid_2 147/229 Test #149: test_tautomer_22 .................Child aborted***Exception: 0.16 sec test_runner: /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. Start 165: test_maereader_1 148/229 Test #154: test_tautomer_27 .................Child aborted***Exception: 0.12 sec test_runner: /build/openbabel-3.1.1+dfsg/src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. Start 166: test_maereader_2 149/229 Test #108: test_spectrophore_1 .............. Passed 0.78 sec Start 167: test_aromatest_1 150/229 Test #155: test_tautomer_28 ................. Passed 0.12 sec Start 168: test_atom_1 151/229 Test #150: test_tautomer_23 ................. Passed 0.19 sec Start 169: test_atom_2 152/229 Test #159: test_tetrahedral_4 ............... Passed 0.10 sec Start 170: test_atom_3 153/229 Test #160: test_tetrahedral_5 ............... Passed 0.09 sec Start 171: test_atom_4 154/229 Test #161: test_tetranonplanar_1 ............ Passed 0.10 sec Start 172: test_bond_1 155/229 Test #162: test_tetraplanar_1 ............... Passed 0.11 sec Start 173: test_cansmi_1 156/229 Test #163: test_uniqueid_1 .................. Passed 0.11 sec Start 174: test_charge_mmff94_1 157/229 Test #164: test_uniqueid_2 .................. Passed 0.11 sec Start 175: test_charge_gasteiger_1 158/229 Test #165: test_maereader_1 ................. Passed 0.12 sec Start 176: test_datatest_1 159/229 Test #168: test_atom_1 ...................... Passed 0.10 sec Start 177: test_ffgaff_1 160/229 Test #169: test_atom_2 ...................... Passed 0.11 sec Start 178: test_ffghemical_1 161/229 Test #170: test_atom_3 ...................... Passed 0.11 sec Start 179: test_ffmmff94_1 162/229 Test #171: test_atom_4 ...................... Passed 0.11 sec Start 180: test_ffmmff94_2 163/229 Test #172: test_bond_1 ...................... Passed 0.10 sec Start 181: test_ffmmff94_3 164/229 Test #65: test_lssr_3 ...................... Passed 1.50 sec Start 182: test_ffmmff94_4 165/229 Test #166: test_maereader_2 ................. Passed 0.19 sec Start 183: test_ffmmff94_5 166/229 Test #167: test_aromatest_1 ................. Passed 0.20 sec Start 184: test_ffmmff94_6 167/229 Test #176: test_datatest_1 .................. Passed 0.12 sec Start 185: test_ffuff_1 168/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.15 sec Start 186: test_formalcharge_1 169/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec Start 187: test_format_1 170/229 Test #187: test_format_1 .................... Passed 0.12 sec Start 188: test_formula_1 171/229 Test #186: test_formalcharge_1 .............. Passed 0.18 sec Start 189: test_internalcoord_1 172/229 Test #189: test_internalcoord_1 ............. Passed 0.04 sec Start 190: test_invalidsmarts_1 173/229 Test #190: test_invalidsmarts_1 ............. Passed 0.04 sec Start 191: test_invalidsmiles_1 174/229 Test #174: test_charge_mmff94_1 ............. Passed 0.43 sec Start 192: test_iterators_1 175/229 Test #191: test_invalidsmiles_1 ............. Passed 0.03 sec Start 193: test_logp_psa_1 176/229 Test #192: test_iterators_1 ................. Passed 0.13 sec Start 194: test_math_1 177/229 Test #188: test_formula_1 ................... Passed 0.29 sec Start 195: test_math_2 178/229 Test #193: test_logp_psa_1 .................. Passed 0.16 sec Start 196: test_math_3 179/229 Test #66: test_lssr_4 ...................... Passed 2.27 sec Start 197: test_math_4 180/229 Test #194: test_math_1 ...................... Passed 0.33 sec Start 198: test_mol_1 181/229 Test #195: test_math_2 ...................... Passed 0.31 sec Start 199: test_pdbreadfile_1 182/229 Test #196: test_math_3 ...................... Passed 0.31 sec Start 200: test_pdbreadfile_2 183/229 Test #197: test_math_4 ...................... Passed 0.12 sec Start 201: test_pdbreadfile_3 184/229 Test #198: test_mol_1 ....................... Passed 0.16 sec Start 202: test_pdbreadfile_4 185/229 Test #200: test_pdbreadfile_2 ............... Passed 0.16 sec Start 203: test_phmodel_1 186/229 Test #199: test_pdbreadfile_1 ............... Passed 0.19 sec Start 204: test_residue_1 187/229 Test #201: test_pdbreadfile_3 ............... Passed 0.15 sec Start 205: test_ringtest_1 188/229 Test #202: test_pdbreadfile_4 ............... Passed 0.13 sec Start 206: test_smartstest_1 189/229 Test #204: test_residue_1 ................... Passed 0.14 sec Start 207: test_smartsparse_1 190/229 Test #207: test_smartsparse_1 ............... Passed 0.02 sec Start 208: test_smilesmatch_1 191/229 Test #173: test_cansmi_1 .................... Passed 1.28 sec Start 209: test_unitcell_1 192/229 Test #203: test_phmodel_1 ................... Passed 0.25 sec Start 210: test_cmlreadfile_1 193/229 Test #209: test_unitcell_1 .................. Passed 0.08 sec Start 211: inchiSamples.sdf_Test 194/229 Test #206: test_smartstest_1 ................ Passed 0.23 sec Start 212: inchiSamplesTechMan.sdf_Test 195/229 Test #205: test_ringtest_1 .................. Passed 0.30 sec Start 213: inchiSteffen_PubChem.smi_Test 196/229 Test #210: test_cmlreadfile_1 ............... Passed 0.15 sec Start 214: pytest_babel 197/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.21 sec Start 215: pytest_sym 198/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.26 sec Start 216: pytest_smartssym 199/229 Test #185: test_ffuff_1 ..................... Passed 1.80 sec Start 217: pytest_fastsearch 200/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.66 sec Start 218: pytest_distgeom 201/229 Test #217: pytest_fastsearch ................ Passed 0.55 sec Start 219: pytest_unique 202/229 Test #177: test_ffgaff_1 .................... Passed 2.61 sec Start 220: pytest_kekule 203/229 Test #208: test_smilesmatch_1 ............... Passed 1.46 sec Start 221: pytest_pdbformat 204/229 Test #221: pytest_pdbformat ................. Passed 0.26 sec Start 222: pytest_RInChI 205/229 Test #178: test_ffghemical_1 ................ Passed 3.37 sec Start 223: pybindtest_bindings 206/229 Test #219: pytest_unique .................... Passed 1.22 sec Start 224: pybindtest__pybel 207/229 Test #223: pybindtest_bindings ..............***Failed Error regular expression found in output. Regex=[FAIL] 1.68 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu ...============================== *** Open Babel Warning in WriteMolecule No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. ....============================== *** Open Babel Warning in ParseSmiles Too many greater-than signs in SMILES string ============================== *** Open Babel Warning in ParseSmiles Too many greater-than signs in SMILES string ============================== *** Open Babel Warning in ParseSmiles Too many greater-than signs in SMILES string ============================== *** Open Babel Warning in ParseSmiles Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). ============================== *** Open Babel Warning in ParseSmiles Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). ============================== *** Open Babel Warning in ParseSmiles Invalid reaction SMILES string: only a single '>' sign found (two required to be valid). ..============================== *** Open Babel Warning in IsValid The molecule is not marked as a reaction. Use SetIsReaction(). ============================== *** Open Babel Warning in IsValid Reaction roles should be in the range 0 to 3 inclusive. ============================== *** Open Babel Warning in IsValid Reaction component Ids should all be non-zero positive integers. ============================== *** Open Babel Warning in IsValid The molecule contains an atom that is missing a reaction component Id. Use SetComponentId(). ============================== *** Open Babel Warning in IsValid A reaction component Id has been stored using a data type that is not an OBPairInteger. ============================== *** Open Babel Warning in IsValid The molecule contains a connected component that contains atoms with different reaction component Ids. All atoms in a particular connected component should have the same value. ============================== *** Open Babel Warning in IsValid The molecule contains a connected component that contains atoms with different reaction roles. All atoms in a particular connected component should have the same role. ...........============================== *** Open Babel Warning in ReadMolecule WARNING: Problem interpreting the valence field of an atom The valence field specifies a valence 0 that is less than the observed explicit valence 1. .============================== *** Open Babel Warning in WriteMolecule No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. ..........============================== *** Open Babel Error in ParseComplex SMILES string contains a character '#' which is invalid ============================== *** Open Babel Error in ParseComplex Element number must be <= 255) ============================== *** Open Babel Error in ParseComplex SMILES string contains a character '#' which is invalid ..============================== *** Open Babel Warning in ParseRingBond Warning: Tetrahedral stereo specified for atom with more than 4 connections. ============================== *** Open Babel Warning in ParseSmiles Failed to kekulize aromatic SMILES ....============================== *** Open Babel Error in ParseSimple SMILES string contains a character ',' which is invalid ============================== *** Open Babel Error in ParseSimple SMILES string contains a character ',' which is invalid ============================== *** Open Babel Error in ParseComplex SMILES string contains a character ',' which is invalid ============================== *** Open Babel Error in ParseComplex SMILES string contains a character ',' which is invalid ============================== *** Open Babel Warning in ParseComplex The atom class following : must be a number ============================== *** Open Babel Error in ParseSimple SMILES string contains a character ',' which is invalid ============================== *** Open Babel Warning in ParseRingBond Two digits expected after % ============================== *** Open Babel Warning in ParseRingBond Matching close parenthesis not found for ring closure number ============================== *** Open Babel Error in ParseSimple SMILES string contains a character ',' which is invalid ..........============================== *** Open Babel Warning in ParseComplex Charge can only be specified once ============================== *** Open Babel Warning in ParseComplex Charge can only be specified once ============================== *** Open Babel Warning in ParseComplex Charge can only be specified once ============================== *** Open Babel Warning in ParseComplex Charge can only be specified once ...============================== *** Open Babel Warning in ReadMolecule Ignoring mass difference field for explicit hydrogen isotope. 0.0000 0.0000 0.0000 D 1 0 0 0 0 0 0 0 0 0 0 0 ============================== *** Open Babel Warning in ReadMolecule Ignoring mass difference field for explicit hydrogen isotope. 0.0000 0.0000 0.0000 T 1 0 0 0 0 0 0 0 0 0 0 0 ============================== *** Open Babel Warning in ReadMolecule Invalid value for mass difference. It should be between -3 and 4. 0.0000 0.0000 0.0000 C 5 0 0 0 0 0 0 0 0 0 0 0 ============================== *** Open Babel Warning in ReadMolecule Invalid value for mass difference. It should be between -3 and 4. 0.0000 0.0000 0.0000 C -4 0 0 0 0 0 0 0 0 0 0 0 ..============================== *** Open Babel Warning in WriteMolecule No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. F..============================== *** Open Babel Warning in GetSmilesElement Isotope value larger than 9999. Ignoring value. ..============================== *** Open Babel Warning in ParseComplex Square planar stereochemistry must be one of SP1, SP2 or SP3 ============================== *** Open Babel Warning in ParseComplex Square planar stereochemistry must be one of SP1, SP2 or SP3 ============================== *** Open Babel Warning in InsertSquarePlanarRef Warning: Square planar stereo specified for atom with more than 4 connections. ============================== *** Open Babel Warning in InsertSquarePlanarRef Warning: Square planar stereo specified for atom with more than 4 connections. ..... ====================================================================== FAIL: testRegressionBenzene2D (__main__.TestSuite) Check that benzene is given a correct layout, see #1900 ---------------------------------------------------------------------- Traceback (most recent call last): File "/build/openbabel-3.1.1+dfsg/test/testbindings.py", line 676, in testRegressionBenzene2D self.assertEqual(mol.write("mol")[24:], benzmol[24:]) AssertionError: '\n [392 chars]\n -0.0000 -0.0000 0.0000 C 0 0 0 [169 chars]ND\n' != '\n [392 chars]\n 0.0000 0.0000 0.0000 C 0 0 0 [169 chars]ND\n' Diff is 737 characters long. Set self.maxDiff to None to see it. ---------------------------------------------------------------------- Ran 62 tests in 1.319s FAILED (failures=1) CMake Error at pybindtest_bindings.cmake:20 (MESSAGE): 1 Start 225: pybindtest_example 208/229 Test #220: pytest_kekule .................... Passed 2.52 sec Start 226: pybindtest_obconv_writers 209/229 Test #225: pybindtest_example ............... Passed 0.38 sec Start 227: pybindtest_cdjsonformat 210/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.35 sec Start 228: pybindtest_pcjsonformat 211/229 Test #228: pybindtest_pcjsonformat .......... Passed 0.46 sec Start 229: pybindtest_roundtrip 212/229 Test #216: pytest_smartssym ................. Passed 5.00 sec 213/229 Test #64: test_lssr_2 ...................... Passed 8.13 sec 214/229 Test #226: pybindtest_obconv_writers ........***Failed Error regular expression found in output. Regex=[FAIL] 1.64 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu ..........................................................................................F................................................F. ====================================================================== FAIL: test_default (__main__.TestPCJSON) ---------------------------------------------------------------------- Traceback (most recent call last): File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 2761, in test_default self.assertWriters(self.fmt, """\ File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 258, in assertWriters test_write_string(self, mol, conv, expected_output, normalize) File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 165, in test_write_string test_case.assertMultiLineEqual(output.replace("\r\n", "\n"), expected_output.replace("\r\n", "\n")) AssertionError: '{\n [1926 chars]102014\n ],\n "y": [[1070 chars]]\n}' != '{\n [1926 chars]102012\n ],\n "y": [[1070 chars]]\n}' { "PC_Compounds": [ { "atoms": { "aids": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "element": [ 6, 6, 6, 6, 6, 6, 8, 1, 1, 1, 1, 1, 1 ] }, "bonds": { "aid1": [ 1, 1, 2, 3, 4, 5, 6, 1, 2, 3, 4, 5, 7 ], "aid2": [ 6, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "order": [ 2, 1, 2, 1, 2, 1, 1, 1, 1, 1, 1, 1, 1 ] }, "coords": [ { "type": [ 1 ], "aids": [ 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 ], "conformers": [ { "x": [ 1.5846, 1.5703, 2.4295, 3.3031, 3.3175, 0.0, -1.0005, 2.313816216007316, 0.669250157347277, 2.4146659588503769, 4.189331679349326, 4.052466878708012, - -1.4648575597102014 ? ^ + -1.4648575597102012 ? ^ ], "y": [ 1.5846, 1.5703, 2.4295, 3.3031, 3.3175, 0.0, -1.0005, 2.313816216007316, 0.669250157347277, 2.4146659588503769, 4.189331679349326, 4.052466878708012, - -1.4648575597102014 ? ^ + -1.4648575597102012 ? ^ ], "style": { "annotation": [ 8, 8, 8, 8, 8, 8 ], "aid1": [ 1, 1, 2, 3, 4, 5 ], "aid2": [ 6, 2, 3, 4, 5, 6 ] } } ] } ], "charge": 0 } ] } ====================================================================== FAIL: test_default (__main__.TestYOB) ---------------------------------------------------------------------- Traceback (most recent call last): File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 4058, in test_default self.assertBinaryWriters(self.fmt, b'YMOB\x90\x00\x00\x00\x06\x00\x00\x00\x88\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\xf0?\xff\xff\xff\x7f\x08\x00\x00\x00$\x01\x00\x00\x07\x00\x00\x00\x01\x00\x00\x00\x06\x00\x00\x00\x02\x04\x06@\x04\x95\xfd\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00\x02\x01\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x9a\x9a\xfd\xff\x0e}\x01\x00\x00\x00\x00\x00\x00\x00\x00\x01\x02\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xfaJ\xfc\xffTE\x02\x00\x00\x00\x00\x00\x01\x00\x00\x02\x03\x00\x00\x01\x03\x00\x00\x00C UNK 1\x02\x04\x06@\xba\xf5\xfa\xff\xc8\x86\x01\x00\x00\x00\x00\x00\x02\x00\x00\x01\x04\x00\x00\x02\x03\x00\x00\x00C UNK 1\x02\x04\x06@\x1a\xf0\xfa\xff\x00\x00\x00\x00\x00\x00\x00\x00\x03\x00\x00\x02\x05\x00\x00\x01\x03\x00\x00\x00C UNK 1\x03\x04\x06@\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x00\x02\x04\x00\x00\x01\x06\x00\x00\x01\x03\x00\x00\x00C UNK 1\x01\x04\x08@\xd2\x86\x01\x00\xfe\x01\x00\x00\x00\x00\x00\x00\x05\x00\x00\x01\x03\x00\x00\x00O UNK 1') File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 283, in assertBinaryWriters test_binary_write_string(self, mol, conv, expected_output, normalize) File "/build/openbabel-3.1.1+dfsg/test/testobconv_writers.py", line 176, in test_binary_write_string test_case.assertEqual(output, expected_output) AssertionError: b'YMO[666 chars]d\xffG\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1' != b'YMO[666 chars]d\xffF\xf6\xff\xff\x00\x00\x00\x00\x05\x00\x00[758 chars] 1' ---------------------------------------------------------------------- Ran 141 tests in 1.198s FAILED (failures=2) CMake Error at pybindtest_obconv_writers.cmake:20 (MESSAGE): 1 215/229 Test #222: pytest_RInChI .................... Passed 4.90 sec 216/229 Test #214: pytest_babel ..................... Passed 10.80 sec 217/229 Test #61: test_addh_1 ...................... Passed 17.30 sec 218/229 Test #27: test_canonstable_1 ............... Passed 23.55 sec 219/229 Test #180: test_ffmmff94_2 .................. Passed 497.06 sec 220/229 Test #182: test_ffmmff94_4 .................. Passed 500.10 sec 221/229 Test #229: pybindtest_roundtrip ............. Passed 787.06 sec 222/229 Test #224: pybindtest__pybel ................ Passed 1194.60 sec 223/229 Test #17: test_builder_1 ...................***Timeout 1500.01 sec Starting forcefield.sdf /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr 224/229 Test #18: test_builder_2 ...................***Timeout 1500.03 sec Starting filterset.sdf 56 137 135 134 133 225/229 Test #179: test_ffmmff94_1 ..................***Timeout 1499.97 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( -0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.262, -26.974, -2.058) (-60.252, -26.966, -1.947) ( 0.02, 0.03, 5.40) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.930, -14.242, 1.480) ( 23.937, -14.234, 1.356) ( 0.03, 0.06, 8.43) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.145, -4.796, -0.990) ( 0.155, -4.783, -0.870) ( 0.15, 0.26, 11.92) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.765) ( 32.859, 54.093, -1.793) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.168, 8.955, 0.093) ( -0.160, 8.963, -0.035) ( 0.14, 0.09, 1.18) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.398, -0.930, -0.886) ( -6.384, -0.921, -0.765) ( 0.22, 0.80, 10.80) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.507) (-50.718, -2.195, -0.575) ( 0.02, 0.05, 3.43) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.757, -4.403, 1.127) (-13.752, -4.397, 1.147) ( 0.04, 0.15, 1.78) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 14 ( 9.355, -11.349, 3.836) ( 9.361, -11.344, 3.856) ( 0.06, 0.05, 0.53) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 2 ( -0.091, -0.060, -0.056) ( -0.090, -0.044, -0.030) ( 0.01, 0.09, 0.14) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 7 ( 0.011, 0.004, -0.004) ( 0.016, 0.016, 0.020) ( 0.01, 0.00, 0.01) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 9 ( 0.068, 0.165, 0.082) ( 0.096, 0.132, -0.033) ( 0.19, 0.54, 0.94) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 10 ( -0.080, -0.040, -0.026) ( -0.075, -0.026, -0.009) ( 0.04, 0.06, 0.05) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 11 ( 0.070, -0.162, -0.073) ( 0.027, -0.066, 0.009) ( 0.31, 1.57, 0.61) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 13 ( -0.131, 0.117, 0.103) ( -0.105, 0.076, -0.037) ( 0.34, 0.47, 1.45) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 16 ( -0.036, 0.120, -0.185) ( 0.001, 0.011, 0.028) ( 0.13, 1.30, 3.96) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 17 ( -0.042, -0.053, 0.059) ( -0.045, -0.033, 0.101) ( 0.01, 0.11, 0.25) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 19 ( 0.012, -0.001, 0.074) ( 0.011, 0.052, 0.016) ( 0.00, 0.01, 0.42) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 20 ( -0.013, -0.015, 0.097) ( 0.002, 0.007, -0.001) ( 0.02, 0.03, 0.95) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.014, 0.361, -0.764) ( -0.121, 0.105, -0.143) ( 0.18, 9.21, 47.41) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( 0.163, 0.254, -0.307) ( 0.096, 0.140, -0.063) ( 1.10, 2.91, 7.49) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( -0.072, -0.167, 0.304) ( -0.035, -0.084, 0.148) ( 0.26, 1.38, 4.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.704, -0.671, -0.056) ( 0.394, 0.371, 0.139) (77.26, 69.84, 1.09) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 10 ( -0.145, 0.204, 0.151) ( -0.062, 0.014, -0.015) ( 1.21, 3.88, 2.49) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( -0.193, -2.395, -0.387) ( 0.210, -0.194, 0.018) ( 7.77, 91.89, 15.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 3.917, 5.394, 1.410) ( -0.341, 0.047, -0.005) (108.71, 99.13, 100.32) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.750, -3.359, -1.104) ( -0.093, -0.188, -0.129) (96.60, 94.39, 88.36) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 17 ( 0.022, -0.029, -0.074) ( 0.027, -0.025, -0.069) ( 0.01, 0.01, 0.03) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.073, 0.070, -0.862) ( 0.111, -0.108, -0.067) (89.62, 1.25, 68.53) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 31 ( -0.560, 0.014, 0.551) ( -0.085, 0.116, 0.170) (26.59, 0.14, 20.99) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 24 (-10.794, 46.348, -6.929) (-10.714, 46.344, -7.100) ( 0.74, 0.01, 2.47) bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 25 ( 3.373, -52.861, 6.703) ( 3.261, -52.831, 7.013) ( 3.32, 0.06, 4.61) bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 226/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.00 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( -0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 227/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.01 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 2 # gradients ok 3 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) strbnd ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) ok 4 # gradients ok 5 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 6 # gradients ok 7 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) ok 8 # gradients ok 9 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 10 # gradients ok 11 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 12 # gradients ok 13 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) ok 14 # gradients ok 15 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 16 # gradients ok 17 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, 24.741, -15.277) ( -0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.007, -0.022) ( 0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) strbnd ( -0.001, -24.743, -15.277) ( -0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 37.607, -0.007, 70.694) ( 37.611, -0.000, 70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, 24.741) ( 15.276, -0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, 11.821) ( 8.908, -0.000, 11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.000, 0.005) ( -0.011, 0.000, 0.005) ( 0.00, 0.00, 0.00) vdw ( 8.908, -0.000, -11.821) ( 8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 18 # gradients ok 19 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 20 # gradients ok 21 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 74 ( 0.137, 2.170, -1.424) ( 0.139, 2.171, -1.421) ( 0.03, 0.04, 0.25) bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) electro ( 0.020, 0.005, -0.042) ( 0.020, 0.005, -0.042) ( 0.00, 0.00, 0.00) ok 22 # gradients ok 23 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) electro ( 0.067, -0.005, 0.012) ( 0.067, -0.005, 0.012) ( 0.00, 0.00, 0.00) 2 ( -0.546, -0.957, 0.155) ( -0.544, -0.941, 0.181) ( 0.08, 1.49, 0.40) bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) oop ( 0.034, -0.042, -0.149) ( 0.029, -0.036, -0.126) ( 0.02, 0.03, 0.35) vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) electro ( 0.151, 0.299, -0.070) ( 0.151, 0.299, -0.070) ( 0.00, 0.00, 0.00) 3 ( -6.918, 4.406, -3.910) ( -6.927, 4.418, -3.755) ( 0.12, 0.27, 3.97) bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) electro ( 2.373, -1.475, 1.243) ( 2.373, -1.475, 1.243) ( 0.00, 0.00, 0.00) 4 ( 6.252, -1.262, 2.485) ( 6.292, -1.324, 2.319) ( 0.63, 4.92, 6.70) bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) electro ( -2.061, 0.485, -0.775) ( -2.061, 0.485, -0.775) ( 0.00, 0.00, 0.00) 5 ( -4.110, -0.366, -1.743) ( -4.120, -0.332, -1.682) ( 0.25, 1.24, 3.49) bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) electro ( 1.366, 0.073, 0.563) ( 1.366, 0.073, 0.563) ( 0.00, 0.00, 0.00) 6 ( -0.304, 0.282, -0.195) ( -0.308, 0.313, -0.130) ( 0.12, 0.89, 1.29) bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) electro ( 0.117, -0.122, 0.045) ( 0.117, -0.122, 0.045) ( 0.00, 0.00, 0.00) 7 ( -0.202, 0.557, -0.182) ( -0.197, 0.570, -0.158) ( 0.09, 0.68, 0.44) bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) oop ( 0.017, -0.034, -0.134) ( 0.015, -0.028, -0.112) ( 0.00, 0.02, 0.29) vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) electro ( 0.071, -0.184, 0.059) ( 0.071, -0.184, 0.059) ( 0.00, 0.00, 0.00) 8 ( -1.891, -0.177, -0.173) ( -1.886, -0.165, -0.154) ( 0.25, 0.22, 0.33) bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) electro ( 0.618, 0.057, 0.050) ( 0.618, 0.057, 0.050) ( 0.00, 0.00, 0.00) 9 ( -0.774, -1.950, -0.631) ( -0.746, -1.983, -0.746) ( 2.17, 1.69, 7.26) bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) oop ( -0.133, 0.235, 0.708) ( -0.112, 0.195, 0.591) ( 0.28, 0.92, 8.29) vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) electro ( 0.281, 0.705, 0.237) ( 0.281, 0.705, 0.237) ( 0.00, 0.00, 0.00) 10 ( -0.880, -1.134, 0.021) ( -0.875, -1.120, 0.038) ( 0.42, 1.22, 0.04) bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) torsion ( -0.412, 1.059, 3.327) ( -0.412, 1.059, 3.328) ( 0.00, 0.02, 0.04) oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) electro ( 0.267, 0.365, -0.016) ( 0.267, 0.365, -0.016) ( 0.00, 0.00, 0.00) 11 ( -0.274, -0.454, -0.157) ( -0.317, -0.358, -0.074) ( 1.19, 4.38, 1.30) bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) torsion ( -0.093, 0.026, -1.627) ( -0.093, 0.026, -1.626) ( 0.00, 0.00, 0.06) oop ( 0.396, -0.643, -0.208) ( 0.346, -0.553, -0.127) ( 2.00, 5.78, 1.67) vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.097, 0.028) ( 0.115, 0.097, 0.028) ( 0.00, 0.00, 0.00) 12 ( -0.438, 1.369, -0.101) ( -0.434, 1.364, -0.123) ( 0.17, 0.40, 0.22) bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) electro ( 0.146, -0.445, 0.041) ( 0.146, -0.445, 0.041) ( 0.00, 0.00, 0.00) 13 ( 1.701, 2.579, -0.525) ( 1.727, 2.539, -0.665) ( 1.54, 1.55, 7.37) bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) torsion ( 0.139, -0.606, -1.888) ( 0.139, -0.606, -1.887) ( 0.00, 0.01, 0.06) oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) electro ( -0.611, -0.821, 0.209) ( -0.611, -0.821, 0.209) ( 0.00, 0.00, 0.00) 14 ( 0.986, 0.151, -0.043) ( 0.987, 0.154, -0.045) ( 0.11, 0.04, 0.01) bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) electro ( -0.330, -0.049, 0.015) ( -0.330, -0.049, 0.015) ( 0.00, 0.00, 0.00) 15 ( -0.314, 0.296, 0.066) ( -0.314, 0.306, 0.088) ( 0.02, 0.27, 0.15) bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) electro ( 0.133, -0.115, -0.022) ( 0.133, -0.115, -0.022) ( 0.00, 0.00, 0.00) 16 ( 12.569, 0.466, 4.456) ( 12.606, 0.357, 4.669) ( 0.29, 5.06, 4.80) bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) torsion ( 2.457, -3.717, -2.036) ( 2.457, -3.717, -2.036) ( 0.00, 0.00, 0.01) oop ( -0.175, 1.180, -2.156) ( -0.144, 1.066, -1.945) ( 0.54, 9.63, 9.80) vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) electro ( -4.202, -0.115, -1.547) ( -4.202, -0.115, -1.547) ( 0.00, 0.00, 0.00) 17 ( -0.127, -0.381, 0.161) ( -0.130, -0.361, 0.202) ( 0.04, 0.77, 0.67) bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) electro ( 0.029, 0.109, -0.034) ( 0.029, 0.109, -0.034) ( 0.00, 0.00, 0.00) 18 ( 2.026, 0.720, -0.162) ( 2.029, 0.721, -0.163) ( 0.15, 0.06, 0.02) bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) electro ( -0.668, -0.244, 0.060) ( -0.668, -0.244, 0.060) ( 0.00, 0.00, 0.00) 19 ( 2.870, 0.328, -1.984) ( 2.869, 0.381, -2.042) ( 0.04, 1.74, 2.90) bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) torsion ( -2.492, 2.882, -3.676) ( -2.492, 2.882, -3.676) ( 0.00, 0.00, 0.00) oop ( 0.033, -0.539, 0.714) ( 0.027, -0.492, 0.651) ( 0.02, 2.58, 4.51) vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) electro ( -0.953, -0.110, 0.686) ( -0.953, -0.110, 0.686) ( 0.00, 0.00, 0.00) 20 ( 1.141, 5.323, -0.149) ( 1.157, 5.345, -0.248) ( 1.36, 0.42, 1.47) bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) torsion ( -0.125, 0.194, 3.424) ( -0.125, 0.195, 3.424) ( 0.00, 0.00, 0.00) oop ( -0.155, -0.246, 0.892) ( -0.144, -0.229, 0.787) ( 0.17, 0.40, 9.32) vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) electro ( -0.385, -1.779, 0.082) ( -0.385, -1.779, 0.082) ( 0.00, 0.00, 0.00) 21 ( -0.002, -0.008, -0.022) ( 0.000, -0.007, -0.021) ( 0.00, 0.00, 0.00) bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.564, -2.361, -0.607) ( -0.559, -2.355, -0.601) ( 0.27, 0.24, 0.37) bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.752, 0.199) ( 0.189, 0.752, 0.199) ( 0.00, 0.00, 0.00) 24 ( 0.007, -0.018, -0.003) ( 0.008, -0.016, -0.001) ( 0.00, 0.00, 0.00) bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) electro ( 0.752, -0.335, -0.274) ( 0.752, -0.335, -0.274) ( 0.00, 0.00, 0.00) 26 ( -0.004, -0.009, 0.017) ( -0.004, -0.008, 0.020) ( 0.00, 0.00, 0.01) bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) electro ( 4.023, 2.503, 0.763) ( 4.023, 2.503, 0.763) ( 0.00, 0.00, 0.00) 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.594, 0.396, 0.458) ( 0.597, 0.399, 0.458) ( 0.16, 0.09, 0.04) bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) electro ( -0.197, -0.138, -0.156) ( -0.197, -0.138, -0.156) ( 0.00, 0.00, 0.00) 33 ( 11.993, -9.102, 3.831) ( 12.004, -9.096, 3.748) ( 0.09, 0.07, 2.16) bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) electro ( -4.008, 3.016, -1.242) ( -4.008, 3.016, -1.242) ( 0.00, 0.00, 0.00) 34 ( -0.062, -2.957, 1.492) ( -0.051, -2.954, 1.456) ( 0.07, 0.11, 2.40) bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) electro ( 0.027, 1.039, -0.487) ( 0.027, 1.039, -0.487) ( 0.00, 0.00, 0.00) 35 ( -7.756, 8.365, -1.689) ( -7.753, 8.368, -1.689) ( 0.05, 0.03, 0.01) bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) electro ( 2.552, -2.816, 0.559) ( 2.552, -2.816, 0.559) ( 0.00, 0.00, 0.00) 36 ( -0.111, 1.138, 0.003) ( -0.104, 1.142, 0.008) ( 0.07, 0.35, 0.00) bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) electro ( 0.045, -0.389, -0.005) ( 0.045, -0.389, -0.005) ( 0.00, 0.00, 0.00) 37 ( -0.129, 0.971, 0.072) ( -0.124, 0.976, 0.078) ( 0.06, 0.47, 0.05) bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) electro ( 0.053, -0.310, -0.040) ( 0.053, -0.310, -0.040) ( 0.00, 0.00, 0.00) 38 ( 0.456, -0.099, 0.104) ( 0.457, -0.097, 0.106) ( 0.05, 0.01, 0.02) bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) electro ( -0.156, 0.039, -0.036) ( -0.156, 0.039, -0.036) ( 0.00, 0.00, 0.00) 39 ( 0.251, 0.090, -0.113) ( 0.254, 0.090, -0.111) ( 0.05, 0.01, 0.02) bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) electro ( -0.085, -0.032, 0.042) ( -0.085, -0.032, 0.042) ( 0.00, 0.00, 0.00) 40 ( -0.318, -0.258, -0.145) ( -0.317, -0.256, -0.144) ( 0.04, 0.05, 0.02) bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) electro ( 0.096, 0.073, 0.060) ( 0.096, 0.073, 0.060) ( 0.00, 0.00, 0.00) 41 ( -0.173, 0.248, -0.228) ( -0.172, 0.248, -0.225) ( 0.01, 0.01, 0.08) bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) electro ( 0.059, -0.086, 0.083) ( 0.059, -0.086, 0.083) ( 0.00, 0.00, 0.00) 42 ( -0.367, 0.133, 0.950) ( -0.366, 0.134, 0.953) ( 0.02, 0.01, 0.31) bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) electro ( 0.127, -0.042, -0.330) ( 0.127, -0.042, -0.330) ( 0.00, 0.00, 0.00) ok 24 # gradients ok 25 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -0.279, -0.003, 0.123) ( -0.272, 0.001, 0.128) ( 0.21, 0.00, 0.06) bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) electro ( 0.124, -0.017, 0.043) ( 0.124, -0.017, 0.043) ( 0.00, 0.00, 0.00) 2 ( 0.100, -0.168, -0.063) ( 0.104, -0.161, -0.045) ( 0.04, 0.12, 0.11) bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) electro ( -0.101, -0.072, 0.038) ( -0.101, -0.072, 0.038) ( 0.00, 0.00, 0.00) 3 ( -1.433, 0.619, 0.080) ( -1.416, 0.635, -0.042) ( 1.17, 0.98, 0.97) bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) electro ( 0.441, -0.186, -0.007) ( 0.441, -0.186, -0.007) ( 0.00, 0.00, 0.00) 4 ( 2.087, 0.080, -0.569) ( 2.064, 0.060, -0.243) ( 1.08, 0.16, 18.58) bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) electro ( -0.725, -0.061, 0.062) ( -0.725, -0.061, 0.062) ( 0.00, 0.00, 0.00) 5 ( -2.687, -1.178, 0.039) ( -2.683, -1.173, 0.054) ( 0.13, 0.48, 0.06) bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) electro ( 0.873, 0.387, -0.055) ( 0.873, 0.387, -0.055) ( 0.00, 0.00, 0.00) 6 ( 0.018, -0.397, 0.001) ( 0.029, -0.386, -0.079) ( 0.02, 0.42, 0.01) bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) electro ( 0.002, 0.077, 0.032) ( 0.002, 0.077, 0.032) ( 0.00, 0.00, 0.00) 7 ( 3.021, 6.551, -0.598) ( 3.026, 6.556, -0.596) ( 0.16, 0.08, 0.15) bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) electro ( -1.008, -2.170, 0.172) ( -1.008, -2.170, 0.172) ( 0.00, 0.00, 0.00) 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 10 ( 0.125, -1.325, 0.049) ( 0.131, -1.320, 0.054) ( 0.07, 0.40, 0.03) bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) electro ( -0.066, 0.423, -0.077) ( -0.066, 0.423, -0.077) ( 0.00, 0.00, 0.00) 11 ( 0.736, 2.170, -0.004) ( 0.752, 2.188, -0.139) ( 1.17, 0.84, 0.05) bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) electro ( -0.233, -0.725, -0.034) ( -0.233, -0.725, -0.034) ( 0.00, 0.00, 0.00) 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( 0.085, 0.267, 0.463) ( 0.090, 0.268, 0.460) ( 0.04, 0.03, 0.13) bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) electro ( -0.102, -0.148, -0.039) ( -0.102, -0.148, -0.039) ( 0.00, 0.00, 0.00) 17 ( 0.030, -0.337, 0.354) ( 0.031, -0.333, 0.349) ( 0.00, 0.14, 0.18) bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) electro ( -0.067, 0.112, -0.048) ( -0.067, 0.112, -0.048) ( 0.00, 0.00, 0.00) 18 ( 0.234, 1.955, -3.552) ( 0.255, 1.935, -3.562) ( 0.49, 1.01, 0.28) bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) electro ( -0.105, -0.663, 1.165) ( -0.105, -0.663, 1.165) ( 0.00, 0.00, 0.00) 19 ( 0.354, 2.120, 0.056) ( 0.365, 2.131, 0.061) ( 0.39, 0.51, 0.03) bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) electro ( -0.137, -0.705, 0.098) ( -0.137, -0.705, 0.098) ( 0.00, 0.00, 0.00) 20 ( -4.758, -2.921, 1.091) ( -4.871, -2.872, 1.165) ( 2.36, 1.67, 6.80) bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) electro ( 1.791, 1.160, -0.235) ( 1.791, 1.160, -0.235) ( 0.00, 0.00, 0.00) 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 ( -1.234, 0.590, 0.291) ( -1.240, 0.580, 0.298) ( 0.44, 0.58, 0.20) bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) electro ( 0.348, -0.267, -0.229) ( 0.348, -0.267, -0.229) ( 0.00, 0.00, 0.00) 23 ( -0.424, -0.244, -0.447) ( -0.417, -0.238, -0.440) ( 0.27, 0.14, 0.33) bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) electro ( 0.030, 0.005, 0.311) ( 0.030, 0.005, 0.311) ( 0.00, 0.00, 0.00) 24 ( 0.157, -0.217, -0.233) ( 0.172, -0.201, -0.226) ( 0.23, 0.34, 0.16) bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) electro ( -0.046, 0.030, -0.098) ( -0.046, 0.030, -0.098) ( 0.00, 0.00, 0.00) 25 ( 0.454, 0.055, 0.715) ( 0.438, 0.032, 0.721) ( 0.74, 0.13, 0.46) bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) electro ( -0.098, 0.053, -0.044) ( -0.098, 0.053, -0.044) ( 0.00, 0.00, 0.00) 26 ( 0.502, -0.688, -0.363) ( 0.560, -0.616, -0.355) ( 2.88, 4.96, 0.30) bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) electro ( -0.139, 0.290, 0.046) ( -0.139, 0.290, 0.046) ( 0.00, 0.00, 0.00) 27 ( 1.281, -0.843, 0.502) ( 1.283, -0.843, 0.504) ( 0.11, 0.06, 0.10) bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) electro ( -0.532, 0.139, -0.121) ( -0.532, 0.139, -0.121) ( 0.00, 0.00, 0.00) 28 ( 0.659, 0.029, -0.865) ( 0.660, 0.029, -0.863) ( 0.05, 0.00, 0.16) bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) electro ( -0.166, 0.148, 0.264) ( -0.166, 0.148, 0.264) ( 0.00, 0.00, 0.00) 29 ( 0.611, 0.630, 0.735) ( 0.594, 0.607, 0.737) ( 1.08, 1.46, 0.11) bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) electro ( -0.075, -0.024, -0.223) ( -0.075, -0.024, -0.223) ( 0.00, 0.00, 0.00) 30 ( -0.397, -0.419, 0.691) ( -0.398, -0.421, 0.695) ( 0.06, 0.10, 0.25) bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) electro ( 0.003, -0.015, -0.276) ( 0.003, -0.015, -0.276) ( 0.00, 0.00, 0.00) 31 ( -0.704, 0.375, 0.383) ( -0.707, 0.370, 0.384) ( 0.17, 0.17, 0.04) bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) electro ( 0.170, -0.118, -0.094) ( 0.170, -0.118, -0.094) ( 0.00, 0.00, 0.00) 32 ( 1.630, -4.947, 2.895) ( 1.690, -4.961, 2.864) ( 3.68, 0.29, 1.07) bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) electro ( -0.685, 1.480, -0.981) ( -0.685, 1.480, -0.981) ( 0.00, 0.00, 0.00) 33 ( 0.265, -3.628, 2.174) ( 0.299, -3.635, 2.159) ( 0.90, 0.18, 0.67) bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) electro ( -0.069, 1.237, -0.752) ( -0.069, 1.237, -0.752) ( 0.00, 0.00, 0.00) 34 ( -1.330, 1.205, -3.164) ( -1.324, 1.210, -3.159) ( 0.46, 0.42, 0.18) bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) electro ( 0.573, -0.371, 1.082) ( 0.573, -0.371, 1.082) ( 0.00, 0.00, 0.00) 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 26 # gradients ok 27 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) ok 28 # gradients ok 29 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 3 ( -1.269, 40.025, -47.383) ( -1.404, 39.151, -47.725) (10.68, 2.19, 0.72) bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) electro ( -0.106, 0.085, -0.093) ( -0.106, 0.085, -0.093) ( 0.00, 0.00, 0.00) 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 (-38.552, -131.229, -55.358) (-37.756, -128.992, -53.392) ( 2.07, 1.70, 3.55) bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) electro ( 0.094, -0.124, 0.056) ( 0.094, -0.124, 0.056) ( 0.00, 0.00, 0.00) 6 ( 59.731, 60.969, 24.972) ( 58.945, 59.687, 24.144) ( 1.32, 2.10, 3.32) bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) electro ( -0.073, -0.171, 0.058) ( -0.073, -0.171, 0.058) ( 0.00, 0.00, 0.00) 7 (-98.469, -30.215, 3.140) (-97.137, -30.467, 3.742) ( 1.35, 0.83, 19.15) bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) electro ( -0.162, 0.025, -0.053) ( -0.162, 0.025, -0.053) ( 0.00, 0.00, 0.00) 8 ( 43.352, -30.505, 99.229) ( 42.057, -30.082, 96.879) ( 2.99, 1.39, 2.37) bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) electro ( -0.389, 0.454, -0.382) ( -0.389, 0.454, -0.382) ( 0.00, 0.00, 0.00) 9 ( 32.784, 53.653, -118.720) ( 32.158, 52.563, -117.998) ( 1.91, 2.03, 0.61) bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) electro ( -0.068, 0.155, -0.235) ( -0.068, 0.155, -0.235) ( 0.00, 0.00, 0.00) 10 ( -2.856, -19.715, 132.354) ( -2.826, -20.000, 130.748) ( 1.05, 1.45, 1.21) bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) electro ( 0.145, -0.076, -0.098) ( 0.145, -0.076, -0.098) ( 0.00, 0.00, 0.00) 11 ( 47.621, -23.666, -61.746) ( 37.332, -24.369, -53.148) (21.61, 2.97, 13.92) bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) electro ( 0.012, 0.244, -0.569) ( 0.012, 0.244, -0.569) ( 0.00, 0.00, 0.00) 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 (-44.134, -77.724, 137.267) (-23.402, -75.683, 122.411) (46.97, 2.63, 10.82) bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) electro ( -0.142, -0.047, -0.416) ( -0.142, -0.047, -0.416) ( 0.00, 0.00, 0.00) 14 (-74.159, -4.011, -45.310) (-74.368, -3.653, -44.962) ( 0.28, 8.92, 0.77) bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) electro ( 0.122, -0.447, 0.515) ( 0.122, -0.447, 0.515) ( 0.00, 0.00, 0.00) 15 ( 72.737, 109.579, -59.037) ( 62.796, 108.005, -52.228) (13.67, 1.44, 11.53) bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) electro ( -1.174, -2.174, 0.579) ( -1.174, -2.174, 0.579) ( 0.00, 0.00, 0.00) 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) electro ( 0.006, 0.097, -0.061) ( 0.006, 0.097, -0.061) ( 0.00, 0.00, 0.00) 26 ( 7.727, -9.491, -15.626) ( 7.376, -9.247, -15.019) ( 4.55, 2.57, 3.89) bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) electro ( 0.179, 0.059, 0.214) ( 0.179, 0.059, 0.214) ( 0.00, 0.00, 0.00) 27 (-10.244, -1.168, -0.252) ( -9.709, -0.459, -0.350) ( 5.21, 60.69, 2.46) bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) electro ( 0.238, 0.061, 0.396) ( 0.238, 0.061, 0.396) ( 0.00, 0.00, 0.00) 28 (-35.334, 35.042, -12.778) (-35.136, 35.088, -12.476) ( 0.56, 0.13, 2.36) bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) electro ( -0.118, 0.025, 0.007) ( -0.118, 0.025, 0.007) ( 0.00, 0.00, 0.00) 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) electro ( 1.436, 1.834, 0.082) ( 1.436, 1.834, 0.082) ( 0.00, 0.00, 0.00) ok 30 # gradients ok 31 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.503, 0.593, 0.614) ( 0.557, 0.679, 0.432) ( 2.71, 5.12, 11.17) bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) torsion ( 0.668, -0.373, -2.325) ( 0.668, -0.373, -2.325) ( 0.00, 0.00, 0.00) oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) electro ( -0.186, -0.215, -0.118) ( -0.186, -0.215, -0.118) ( 0.00, 0.00, 0.00) 2 ( 0.433, 1.527, -2.187) ( 0.299, 1.272, -1.566) ( 5.83, 16.72, 28.38) bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) torsion ( -0.037, 0.168, 0.014) ( -0.037, 0.168, 0.014) ( 0.00, 0.00, 0.00) oop ( 0.865, 1.488, -3.541) ( 0.722, 1.224, -2.922) (12.35, 17.72, 17.47) vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) electro ( -0.140, -0.389, 0.474) ( -0.140, -0.389, 0.474) ( 0.00, 0.00, 0.00) 3 ( -0.029, -0.024, 0.069) ( -0.028, -0.021, 0.070) ( 0.00, 0.01, 0.00) bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) electro ( 0.405, 3.280, 0.859) ( 0.405, 3.280, 0.859) ( 0.00, 0.00, 0.00) 7 ( 8.086, -2.297, 5.227) ( 8.018, -2.411, 5.470) ( 0.83, 4.98, 4.67) bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) torsion ( -1.343, -1.618, 4.839) ( -1.343, -1.618, 4.840) ( 0.00, 0.00, 0.01) oop ( 0.386, 0.773, -1.451) ( 0.312, 0.652, -1.209) ( 2.86, 9.34, 16.66) vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) electro ( -2.641, 0.850, -1.845) ( -2.641, 0.850, -1.845) ( 0.00, 0.00, 0.00) 8 ( -1.549, 2.804, 0.093) ( -1.512, 2.887, -0.063) ( 2.38, 2.95, 1.44) bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) torsion ( 0.178, 0.549, -1.277) ( 0.178, 0.549, -1.277) ( 0.00, 0.00, 0.01) oop ( -0.244, -0.585, 1.144) ( -0.210, -0.505, 0.988) ( 0.82, 4.70, 13.65) vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) electro ( 0.492, -0.990, 0.070) ( 0.492, -0.990, 0.070) ( 0.00, 0.00, 0.00) 9 ( 2.604, 1.389, 2.014) ( 3.702, 2.430, 2.209) (42.15, 74.99, 9.68) bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) oop ( -4.513, -5.190, -1.298) ( -3.420, -4.155, -1.107) (24.21, 19.95, 14.74) vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) electro ( -1.103, -0.686, -0.690) ( -1.103, -0.686, -0.690) ( 0.00, 0.00, 0.00) 10 ( -1.066, 5.610, -2.893) ( -0.982, 5.420, -3.059) ( 7.81, 3.39, 5.71) bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) oop ( 1.166, 3.054, 2.028) ( 1.244, 2.860, 1.857) ( 6.76, 6.34, 8.45) vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) electro ( 0.307, -1.802, 1.015) ( 0.307, -1.802, 1.015) ( 0.00, 0.00, 0.00) 11 ( 1.808, -9.619, -1.369) ( 2.211, -7.418, -0.964) (22.27, 22.88, 29.59) bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) torsion ( 5.970, 14.380, -7.419) ( 5.971, 14.380, -7.419) ( 0.00, 0.00, 0.00) oop ( -6.219, -17.227, -5.679) ( -5.823, -15.030, -5.279) ( 6.37, 12.76, 7.04) vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) electro ( -0.667, 2.408, 0.327) ( -0.667, 2.408, 0.327) ( 0.00, 0.00, 0.00) 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 13 ( 0.174, -1.208, -0.013) ( 0.176, -1.206, -0.012) ( 0.04, 0.16, 0.00) bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) electro ( -0.055, 0.391, -0.007) ( -0.055, 0.391, -0.007) ( 0.00, 0.00, 0.00) 14 ( -1.151, 8.695, 3.501) ( -5.409, 3.347, 2.087) (369.90, 61.50, 40.40) bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) torsion ( -1.208, -7.791, 2.702) ( -1.208, -7.791, 2.702) ( 0.01, 0.00, 0.00) oop ( 16.911, 22.685, 7.558) ( 12.649, 17.335, 6.131) (25.21, 23.58, 18.88) vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) electro ( 1.689, -1.100, -0.697) ( 1.689, -1.100, -0.697) ( 0.00, 0.00, 0.00) 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 16 ( -7.534, -3.810, 1.039) ( -4.877, -0.640, 2.015) (35.26, 83.21, 93.87) bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) torsion ( 1.537, 3.049, 0.717) ( 1.537, 3.049, 0.717) ( 0.00, 0.00, 0.00) oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) electro ( 1.594, 0.150, -0.714) ( 1.594, 0.150, -0.714) ( 0.00, 0.00, 0.00) 17 ( -0.036, 2.770, -1.504) ( -0.031, 2.774, -1.500) ( 0.02, 0.15, 0.30) bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) torsion ( 2.026, -5.810, 3.568) ( 2.026, -5.810, 3.568) ( 0.00, 0.00, 0.00) oop ( -2.189, 4.693, 2.103) ( -1.798, 3.957, 1.752) (17.86, 15.67, 16.70) vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) electro ( -1.806, 0.567, -0.013) ( -1.806, 0.567, -0.013) ( 0.00, 0.00, 0.00) 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 21 ( 0.488, 0.737, -2.713) ( -0.474, 0.559, -1.918) (46.96, 13.13, 29.31) bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) torsion ( -1.507, 0.152, 2.650) ( -1.507, 0.152, 2.650) ( 0.01, 0.00, 0.00) oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) electro ( 0.195, -0.222, 0.617) ( 0.195, -0.222, 0.617) ( 0.00, 0.00, 0.00) 22 ( 0.011, 0.068, 0.026) ( 0.012, 0.070, 0.029) ( 0.00, 0.01, 0.01) bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) electro ( 1.014, -0.057, -0.008) ( 1.014, -0.057, -0.008) ( 0.00, 0.00, 0.00) 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) electro ( -2.405, -0.728, -2.400) ( -2.405, -0.728, -2.400) ( 0.00, 0.00, 0.00) 31 (-10.418, 1.586, -7.406) ( -9.943, 1.689, -7.787) ( 4.56, 6.45, 5.14) bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) torsion ( -0.438, -0.113, 0.402) ( -0.438, -0.113, 0.402) ( 0.00, 0.00, 0.00) oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) electro ( 3.286, -0.524, 2.653) ( 3.286, -0.524, 2.653) ( 0.00, 0.00, 0.00) ok 32 # gradients ok 33 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 0.511, -0.096, -0.005) ( 0.520, -0.092, 0.001) ( 0.45, 0.03, 0.00) bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) electro ( -0.173, 0.032, 0.000) ( -0.173, 0.032, 0.000) ( 0.00, 0.00, 0.00) 2 ( -0.075, 0.318, 0.474) ( -0.066, 0.334, 0.472) ( 0.07, 0.52, 0.08) bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) electro ( -0.006, -0.130, -0.194) ( -0.006, -0.130, -0.194) ( 0.00, 0.00, 0.00) 3 ( -0.080, 0.261, 0.300) ( -0.079, 0.234, 0.325) ( 0.01, 0.70, 0.76) bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) electro ( 0.088, -0.091, -0.119) ( 0.088, -0.091, -0.119) ( 0.00, 0.00, 0.00) 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 5 ( -0.246, -0.217, -0.384) ( -0.235, -0.186, -0.397) ( 0.29, 0.67, 0.50) bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) electro ( 0.115, 0.053, 0.119) ( 0.115, 0.053, 0.119) ( 0.00, 0.00, 0.00) 6 ( -0.141, -0.330, -0.527) ( -0.136, -0.337, -0.513) ( 0.08, 0.25, 0.74) bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) electro ( 0.041, 0.123, 0.194) ( 0.041, 0.123, 0.194) ( 0.00, 0.00, 0.00) 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 8 ( -0.108, 1.157, -0.705) ( -0.101, 1.163, -0.702) ( 0.08, 0.53, 0.24) bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) electro ( 0.004, -0.378, 0.228) ( 0.004, -0.378, 0.228) ( 0.00, 0.00, 0.00) 9 ( 0.009, -0.348, 0.187) ( 0.016, -0.342, 0.191) ( 0.01, 0.21, 0.07) bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) electro ( -0.006, 0.087, -0.052) ( -0.006, 0.087, -0.052) ( 0.00, 0.00, 0.00) 10 ( 2.631, -0.498, 0.003) ( 2.635, -0.493, 0.006) ( 0.16, 0.24, 0.00) bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) electro ( -0.883, 0.165, 0.001) ( -0.883, 0.165, 0.001) ( 0.00, 0.00, 0.00) 11 ( 0.028, 0.306, -0.205) ( 0.035, 0.312, -0.201) ( 0.02, 0.19, 0.08) bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) electro ( -0.037, -0.079, 0.052) ( -0.037, -0.079, 0.052) ( 0.00, 0.00, 0.00) 12 ( -0.373, -1.134, 0.744) ( -0.366, -1.129, 0.747) ( 0.27, 0.47, 0.19) bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) electro ( 0.140, 0.351, -0.228) ( 0.140, 0.351, -0.228) ( 0.00, 0.00, 0.00) 13 ( -0.263, -0.228, 0.157) ( -0.261, -0.226, 0.159) ( 0.05, 0.05, 0.02) bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) electro ( 0.092, 0.086, -0.056) ( 0.092, 0.086, -0.056) ( 0.00, 0.00, 0.00) 14 ( -0.602, 0.636, -0.300) ( -0.601, 0.639, -0.299) ( 0.08, 0.16, 0.03) bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) electro ( 0.205, -0.220, 0.109) ( 0.205, -0.220, 0.109) ( 0.00, 0.00, 0.00) 15 ( 0.332, -0.118, -0.060) ( 0.339, -0.102, -0.061) ( 0.25, 0.18, 0.01) bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) electro ( -0.126, 0.033, 0.024) ( -0.126, 0.033, 0.024) ( 0.00, 0.00, 0.00) 16 ( 1.094, -0.202, 0.008) ( 1.098, -0.201, 0.009) ( 0.42, 0.01, 0.00) bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) electro ( -0.353, 0.066, 0.000) ( -0.353, 0.066, 0.000) ( 0.00, 0.00, 0.00) 17 ( -1.177, -0.211, -0.630) ( -1.176, -0.211, -0.627) ( 0.12, 0.01, 0.21) bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) electro ( 0.380, 0.086, 0.234) ( 0.380, 0.086, 0.234) ( 0.00, 0.00, 0.00) 18 ( 0.347, -0.021, 0.119) ( 0.351, -0.024, 0.130) ( 0.15, 0.01, 0.13) bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) electro ( -0.129, 0.014, -0.024) ( -0.129, 0.014, -0.024) ( 0.00, 0.00, 0.00) 19 ( -0.995, 0.639, 0.659) ( -0.993, 0.641, 0.661) ( 0.24, 0.13, 0.13) bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) electro ( 0.323, -0.218, -0.234) ( 0.323, -0.218, -0.234) ( 0.00, 0.00, 0.00) 20 ( -0.147, 0.296, -0.160) ( -0.146, 0.299, -0.159) ( 0.02, 0.08, 0.01) bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) electro ( 0.055, -0.113, 0.056) ( 0.055, -0.113, 0.056) ( 0.00, 0.00, 0.00) 21 ( -0.773, -0.355, 0.288) ( -0.771, -0.353, 0.289) ( 0.16, 0.06, 0.02) bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) electro ( 0.271, 0.131, -0.109) ( 0.271, 0.131, -0.109) ( 0.00, 0.00, 0.00) 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) ok 34 # gradients ok 35 # energy ---------------------------------------------------------------------------------------- VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) ---------------------------------------------------------------------------------------- 1 ( 31.424, -0.200, 18.228) ( 31.429, -0.198, 18.233) ( 0.02, 0.05, 0.03) bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) electro ( 1.650, 1.429, 2.533) ( 1.650, 1.429, 2.533) ( 0.00, 0.00, 0.00) 3 (-11.045, -13.207, 11.272) (-11.039, -13.201, 11.277) ( 0.05, 0.04, 0.05) bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) electro ( -0.907, -0.238, 0.176) ( -0.907, -0.238, 0.176) ( 0.00, 0.00, 0.00) 4 ( -4.273, 7.522, -3.211) ( -4.268, 7.525, -3.205) ( 0.13, 0.04, 0.18) bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) electro ( 0.082, 0.038, -0.901) ( 0.082, 0.038, -0.901) ( 0.00, 0.00, 0.00) 6 ( 19.460, 15.761, -31.866) ( 19.465, 15.766, -31.861) ( 0.03, 0.03, 0.02) bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) electro ( -2.852, 1.333, -0.654) ( -2.852, 1.333, -0.654) ( 0.00, 0.00, 0.00) 9 ( 8.282, -17.496, -4.338) ( 8.284, -17.494, -4.331) ( 0.02, 0.01, 0.14) bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) electro ( -0.854, -0.519, -2.230) ( -0.854, -0.519, -2.230) ( 0.00, 0.00, 0.00) 10 ( 12.548, 0.140, -14.985) ( 12.549, 0.147, -14.984) ( 0.01, 0.10, 0.01) bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) electro ( -0.689, -2.068, -1.261) ( -0.689, -2.068, -1.261) ( 0.00, 0.00, 0.00) 11 (-10.575, -8.846, -5.661) (-10.571, -8.813, -5.772) ( 0.03, 0.38, 1.96) bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) electro ( -0.021, -0.018, -0.016) ( -0.021, -0.018, -0.016) ( 0.00, 0.00, 0.00) 12 (-24.157, 0.640, -1.425) (-24.149, 0.633, -1.363) ( 0.03, 0.45, 4.37) bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) electro ( 0.966, -0.478, -0.270) ( 0.966, -0.478, -0.270) ( 0.00, 0.00, 0.00) 13 ( 9.671, -18.090, -9.125) ( 9.679, -18.096, -9.073) ( 0.08, 0.03, 0.57) bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) electro ( 0.455, -0.149, -0.044) ( 0.455, -0.149, -0.044) ( 0.00, 0.00, 0.00) 14 (-13.663, -2.396, 4.950) (-13.657, -2.371, 4.880) ( 0.04, 1.04, 1.41) bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) electro ( 0.030, 0.111, -0.061) ( 0.030, 0.111, -0.061) ( 0.00, 0.00, 0.00) 15 ( 13.797, -14.175, -4.609) ( 13.759, -14.176, -4.431) ( 0.28, 0.01, 3.87) bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) electro ( -0.432, 0.129, -0.052) ( -0.432, 0.129, -0.052) ( 0.00, 0.00, 0.00) 16 (-18.628, 20.328, 6.654) (-18.621, 20.351, 6.601) ( 0.04, 0.11, 0.80) bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) electro ( 0.588, -0.473, -0.110) ( 0.588, -0.473, -0.110) ( 0.00, 0.00, 0.00) 17 ( -6.589, 20.521, 5.019) ( -6.584, 20.520, 5.042) ( 0.08, 0.00, 0.45) bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) electro ( -0.048, 0.362, 0.971) ( -0.048, 0.362, 0.971) ( 0.00, 0.00, 0.00) 18 ( 4.901, -9.780, -7.635) ( 4.906, -9.775, -7.629) ( 0.12, 0.05, 0.07) bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) electro ( 0.296, -0.282, -0.155) ( 0.296, -0.282, -0.155) ( 0.00, 0.00, 0.00) 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 20 (-13.410, 36.890, -6.616) (-13.231, 36.875, -7.066) ( 1.34, 0.04, 6.81) bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) torsion ( -0.784, 0.421, 0.853) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) oop ( -1.005, 0.148, 2.652) ( -0.833, 0.123, 2.200) (17.14, 0.37, 17.06) vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) electro ( 2.129, -0.052, 0.444) ( 2.129, -0.052, 0.444) ( 0.00, 0.00, 0.00) 21 (-27.162, 29.352, -13.784) (-27.190, 29.364, -13.696) ( 0.10, 0.04, 0.64) bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) electro ( 1.398, -1.371, 0.911) ( 1.398, -1.371, 0.911) ( 0.00, 0.00, 0.00) 22 ( 25.373, -3.530, 11.099) ( 25.354, -3.518, 11.172) ( 0.08, 0.35, 0.65) bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) electro ( 0.200, -0.470, 0.097) ( 0.200, -0.470, 0.097) ( 0.00, 0.00, 0.00) 23 (-25.753, -35.180, -7.611) (-25.763, -35.169, -7.561) ( 0.04, 0.03, 0.66) bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) electro ( -0.795, -0.886, -0.241) ( -0.795, -0.886, -0.241) ( 0.00, 0.00, 0.00) 24 ( -0.951, 42.977, -2.589) ( -0.872, 42.973, -2.760) ( 7.57, 0.01, 6.61) bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) torsion ( -0.021, -0.004, 0.079) ( -0.021, -0.004, 0.080) ( 0.00, 0.00, 0.01) oop ( -0.326, 0.056, 0.831) ( -0.258, 0.044, 0.657) ( 2.23, 0.06, 14.42) vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) electro ( -3.281, 1.124, -1.446) ( -3.281, 1.124, -1.446) ( 0.00, 0.00, 0.00) 25 ( 2.353, -57.543, 5.157) ( 2.241, -57.512, 5.467) ( 4.76, 0.05, 5.99) bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) torsion ( 0.679, -0.052, -1.804) ( 0.679, -0.052, -1.802) ( 0.01, 0.00, 0.06) oop ( 0.701, -0.126, -1.797) ( 0.581, -0.105, -1.490) ( 8.39, 0.25, 17.08) vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) electro ( 0.340, 1.560, 0.515) ( 0.340, 1.560, 0.515) ( 0.00, 0.00, 0.00) 26 (-24.471, -19.645, -3.911) (-24.482, -19.634, -3.861) ( 0.04, 0.05, 1.28) bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) electro ( -0.082, 0.233, -0.042) ( -0.082, 0.233, -0.042) ( 0.00, 0.00, 0.00) 27 ( 41.711, 24.030, 14.411) ( 41.729, 24.033, 14.383) ( 0.04, 0.01, 0.19) bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) electro ( 0.440, 0.358, 0.107) ( 0.440, 0.358, 0.107) ( 0.00, 0.00, 0.00) 28 ( 11.710, -34.700, 6.799) ( 11.713, -34.692, 6.813) ( 0.02, 0.02, 0.21) bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) electro ( 0.061, -1.307, 0.124) ( 0.061, -1.307, 0.124) ( 0.00, 0.00, 0.00) 29 ( 15.903, 4.286, 5.958) ( 15.892, 4.291, 6.006) ( 0.07, 0.11, 0.81) bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) torsion ( -0.055, 0.010, 0.143) ( -0.055, 0.010, 0.143) ( 0.00, 0.00, 0.00) oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) electro ( -1.166, -0.288, -0.392) ( -1.166, -0.288, -0.392) ( 0.00, 0.00, 0.00) 30 ( -2.074, 31.175, -2.945) ( -2.064, 31.180, -2.953) ( 0.46, 0.02, 0.26) bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) electro ( 0.391, -0.425, 0.188) ( 0.391, -0.425, 0.188) ( 0.00, 0.00, 0.00) 31 ( -1.650, -0.829, 5.649) ( -1.630, -0.826, 5.618) ( 1.18, 0.22, 0.55) bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) electro ( -0.297, -0.187, -0.080) ( -0.297, -0.187, -0.080) ( 0.00, 0.00, 0.00) 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 45 ( 7.917, 7.582, 1.982) ( 7.919, 7.587, 1.972) ( 0.03, 0.06, 0.48) bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) 228/229 Test #215: pytest_sym .......................***Timeout 1500.02 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu 229/229 Test #218: pytest_distgeom ..................***Timeout 1500.01 sec /build/openbabel-3.1.1+dfsg/scripts/python:/build/openbabel-3.1.1+dfsg/builddir/lib/i386-linux-gnu 95% tests passed, 12 tests failed out of 229 Total Test time (real) = 1504.81 sec The following tests FAILED: 17 - test_builder_1 (Timeout) 18 - test_builder_2 (Timeout) 42 - test_cifspacegroup_11 (Failed) 149 - test_tautomer_22 (Child aborted) 154 - test_tautomer_27 (Child aborted) 179 - test_ffmmff94_1 (Timeout) 181 - test_ffmmff94_3 (Timeout) 183 - test_ffmmff94_5 (Timeout) 215 - pytest_sym (Timeout) 218 - pytest_distgeom (Timeout) 223 - pybindtest_bindings (Failed) 226 - pybindtest_obconv_writers (Failed) Errors while running CTest make[2]: *** [Makefile:128: test] Error 8 make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' dh_auto_test: error: cd builddir && make -j18 test ARGS\+=-j18 returned exit code 2 make[1]: [debian/rules:57: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp dh_testroot -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_prep -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_auto_install -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir cd builddir && make -j18 install DESTDIR=/build/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[1]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/openbabel-3.1.1+dfsg -B/build/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks make -f CMakeFiles/Makefile2 all make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/openbabel.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/openbabel.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 15%] Built target openbabel make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/abinitformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xsfformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_fingerprints.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chem3dformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_forcefields.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cacaoformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_descriptors.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/thermoformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/balstformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mdffformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/lpmdformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/APIInterface.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pointcloudformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_charges.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/CMakeFiles/plugin_ops.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/orcaformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/bgfformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/build [ 15%] Built target chem3dformat make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/maeformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/abinitformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xsfformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend [ 15%] Built target lpmdformat [ 18%] Built target plugin_descriptors [ 18%] Built target plugin_fingerprints make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= [ 19%] Built target plugin_forcefields [ 20%] Built target cacaoformat make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= [ 20%] Built target balstformat make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend [ 21%] Built target thermoformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= [ 21%] Built target mdffformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend [ 21%] Built target APIInterface make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nwchemformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend [ 22%] Built target plugin_charges make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend [ 22%] Built target orcaformat [ 22%] Built target pointcloudformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend [ 27%] Built target plugin_ops [ 28%] Built target bgfformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend [ 29%] Built target abinitformat [ 30%] Built target maeformat [ 30%] Built target xsfformat make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/boxformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/vaspformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/CSRformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/copyformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/siestaformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/dlpolyformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pwscfformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/nwchemformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mopacformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/zindoformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/carformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/reportformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/hinformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gulpformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/inchiformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fchkformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/smileyformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 30%] Built target boxformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pngformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 30%] Built target CSRformat [ 31%] Built target vaspformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend [ 31%] Built target copyformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend [ 31%] Built target dlpolyformat [ 31%] Built target siestaformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend [ 31%] Built target pwscfformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend [ 32%] Built target nwchemformat [ 32%] Built target mopacformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= [ 33%] Built target zindoformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= [ 33%] Built target carformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend [ 33%] Built target smileyformat [ 34%] Built target reportformat make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend [ 34%] Built target hinformat [ 35%] Built target inchiformat [ 35%] Built target gulpformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= [ 35%] Built target pngformat make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/depend [ 35%] Built target fchkformat make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausscubeformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/adfformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/outformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mpqcformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/molreport.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/crkformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/tinkerformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/shelxformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/MCDLformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/featformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/acrformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pdbformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mol2format.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/povrayformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/freefracformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/qchemformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/asciiformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/build [ 36%] Built target outformat make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/adfformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/painterformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gausscubeformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend [ 36%] Built target mpqcformat [ 36%] Built target molreport make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend [ 37%] Built target tinkerformat [ 37%] Built target MCDLformat [ 37%] Built target crkformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend [ 38%] Built target shelxformat make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= [ 38%] Built target featformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend [ 39%] Built target acrformat [ 39%] Built target qchemformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color= [ 39%] Built target pdbformat [ 40%] Built target mol2format [ 40%] Built target povrayformat [ 40%] Built target freefracformat [ 40%] Built target painterformat make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend [ 40%] Built target adfformat [ 41%] Built target asciiformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= [ 42%] Built target gausscubeformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdoodlejsonformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/daltonformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/nulformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pubchemjsonformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/MNAformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemkinformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/smilesformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/build make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/svgformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gamessformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/titleformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rxnformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fhiaimsformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/textformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/jaguarformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target daltonformat make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdoodlejsonformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target nulformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cccformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build [ 43%] Built target MNAformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gamessukformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend [ 44%] Built target pubchemjsonformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/confabreport.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gausszmatformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/turbomoleformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 45%] Built target chemkinformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend [ 48%] Built target smilesformat [ 48%] Built target svgformat [ 48%] Built target gamessformat [ 48%] Built target titleformat [ 48%] Built target rxnformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend [ 48%] Built target fhiaimsformat [ 49%] Built target jaguarformat [ 49%] Built target textformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend [ 49%] Built target cccformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacheformat.dir/DependInfo.cmake --color= [ 50%] Built target chemdoodlejsonformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= [ 50%] Built target gamessukformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= [ 51%] Built target confabreport make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastaformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/build make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= [ 52%] Built target turbomoleformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/crystal09format.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gausszmatformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemtoolformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mdlformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make -f src/formats/CMakeFiles/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/amberformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cofformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cacheformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdrawct.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cssrformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/viewmolformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cifformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/exyzformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fastaformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 53%] Built target crystal09format make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build [ 53%] Built target gausszmatformat make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pdbqtformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fhformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= [ 53%] Built target chemtoolformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= [ 54%] Built target mdlformat [ 54%] Built target viewmolformat make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend [ 54%] Built target cofformat make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend [ 54%] Built target chemdrawct make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend [ 55%] Built target cacheformat [ 55%] Built target amberformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend [ 55%] Built target cssrformat make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= [ 56%] Built target cifformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= [ 56%] Built target fastaformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 57%] Built target exyzformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend [ 58%] Built target pdbqtformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fastsearchformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fingerprintformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 59%] Built target fhformat make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/msmsformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/fpsformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/dmolformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/ghemicalformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gromos96format.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mmodformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/moldenformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/lmpdatformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/acesformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mmcifformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/castepformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xyzformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/build [ 60%] Built target fingerprintformat [ 61%] Built target fastsearchformat [ 61%] Built target msmsformat make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cmlformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/mpdformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build [ 62%] Built target ghemicalformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/opendxformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 62%] Built target fpsformat [ 62%] Built target dmolformat make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= [ 63%] Built target gromos96format make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= [ 63%] Built target mmodformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend [ 63%] Built target moldenformat make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= [ 63%] Built target acesformat [ 63%] Built target lmpdatformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= [ 64%] Built target castepformat make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend [ 65%] Built target xyzformat [ 65%] Built target mmcifformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend [ 65%] Built target cmlformat make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xedformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend [ 66%] Built target mpdformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= [ 66%] Built target opendxformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rinchiformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cdxmlformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pcmodelformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/posformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/molproformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/groformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/stlformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pqrformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemdrawcdx.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/unichemformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/alchemyformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/gaussformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/build make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/wlnformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/build make[3]: Nothing to be done for 'src/formats/CMakeFiles/xedformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/msiformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 67%] Built target pcmodelformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rinchiformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target cdxmlformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/yasaraformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build [ 69%] Built target posformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/rsmiformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 69%] Built target groformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/aoforceformat.dir/DependInfo.cmake --color= [ 70%] Built target molproformat [ 70%] Built target chemdrawcdx [ 70%] Built target stlformat make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/depend [ 71%] Built target pqrformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend [ 71%] Built target unichemformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xtcformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend [ 71%] Built target gaussformat make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend [ 71%] Built target alchemyformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats /build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obspectrophore.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= [ 72%] Built target wlnformat make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= [ 72%] Built target rinchiformat [ 72%] Built target xedformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend [ 73%] Built target msiformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/PQSformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= [ 73%] Built target yasaraformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 73%] Built target rsmiformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/pubchem.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/aoforceformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xtcformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrms.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/xmlformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/png2format.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obspectrophore.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build [ 73%] Built target PQSformat make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obgrep.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/formats/CMakeFiles/cmlreactformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obabel.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obtautomer.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obenergy.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obthermo.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obconformer.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 73%] Built target pubchem make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obsym.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build [ 73%] Built target aoforceformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obfit.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend [ 74%] Built target obrms [ 75%] Built target xmlformat [ 75%] Built target xtcformat make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= [ 76%] Built target png2format make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend [ 76%] Built target obgrep make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= [ 76%] Built target obspectrophore make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= [ 77%] Built target cmlreactformat make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprop.dir/DependInfo.cmake --color= [ 77%] Built target obabel make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend [ 78%] Built target obtautomer [ 78%] Built target obenergy make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/tools /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/tools /build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/depend make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_inchiwrite.dir/DependInfo.cmake --color= [ 78%] Built target obthermo make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obprobe.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/build [ 79%] Built target obconformer make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/src/GUI /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/GUI /build/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obfitall.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 79%] Built target obsym make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target obfit make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obminimize.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/scripts /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/scripts /build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' cd /build/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/openbabel-3.1.1+dfsg /build/openbabel-3.1.1+dfsg/test /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/test /build/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obgen.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrotate.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make -f tools/CMakeFiles/obprop.dir/build.make tools/CMakeFiles/obprop.dir/build make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build make -f test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 80%] Built target obprobe make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obmm.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obprop.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obrotamer.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'tools/CMakeFiles/obdistgen.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/roundtrip.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/test_inchiwrite.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build [ 80%] Built target obfitall [ 80%] Built target obminimize make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'scripts/CMakeFiles/bindings_perl.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'src/GUI/CMakeFiles/obgui.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 81%] Built target obgen make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'scripts/CMakeFiles/bindings_python.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build [ 81%] Built target obprop [ 82%] Built target obrotate [ 82%] Built target obrotamer [ 83%] Built target obmm [ 83%] Built target obdistgen [ 83%] Built target test_inchiwrite [ 84%] Built target roundtrip [ 84%] Built target bindings_perl make[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[3]: Nothing to be done for 'test/CMakeFiles/test_runner.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 85%] Built target obgui [ 86%] Built target bindings_python [100%] Built target test_runner make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -E cmake_progress_start /build/openbabel-3.1.1+dfsg/builddir/CMakeFiles 0 make -f CMakeFiles/Makefile2 preinstall make[2]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' make[2]: Nothing to be done for 'preinstall'. make[2]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Install the project... /usr/bin/cmake -P cmake_install.cmake -- Install configuration: "None" -- Installing: 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/build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obprop -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrotamer -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrotate -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obsym -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obtautomer -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obthermo -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obdistgen -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgrep -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obspectrophore -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obrms -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/obgui -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/bin/roundtrip -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.9/dist-packages/openbabel/_openbabel.so -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.9/dist-packages/openbabel/__init__.py -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.9/dist-packages/openbabel/openbabel.py -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/python3.9/dist-packages/openbabel/pybel.py -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/auto/Chemistry/OpenBabel/OpenBabel.so -- Installing: /build/openbabel-3.1.1+dfsg/debian/tmp/usr/lib/i386-linux-gnu/Chemistry/OpenBabel.pm make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' debian/rules override_dh_install make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_install -Nlibchemistry-openbabel-perl dh_missing --list-missing -Nlibchemistry-openbabel-perl dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/lib/i386-linux-gnu/Chemistry/OpenBabel.pm exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/lib/i386-linux-gnu/auto/Chemistry/OpenBabel/OpenBabel.so exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (0), libopenbabel-dev (4), libopenbabel-doc (0), libopenbabel7 (131), openbabel (38), openbabel-gui (2), python3-openbabel (1) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built If the omission is intentional or no other helper can take care of this consider adding the paths to debian/not-installed. Remember to be careful with paths containing "i386-linux-gnu", where you might need to use a wildcard or (assuming compat 13+) e.g. ${DEB_HOST_MULTIARCH} in debian/not-installed to ensure it works on all architectures (see #961104). mkdir -p /build/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/i386-linux-gnu/perl5/5.32 mv debian/tmp/usr/lib/i386-linux-gnu/auto debian/tmp/usr/lib/i386-linux-gnu/Chemistry \ /build/openbabel-3.1.1+dfsg/debian/tmp//usr/lib/i386-linux-gnu/perl5/5.32 dh_install -plibchemistry-openbabel-perl -Xperllocal.pod --autodest /usr/lib/i386-linux-gnu/perl5/5.32 dh_missing --list-missing -plibchemistry-openbabel-perl -Xperllocal.pod dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (1), libopenbabel-dev (4), libopenbabel-doc (0), libopenbabel7 (131), openbabel (38), openbabel-gui (2), python3-openbabel (1) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built If the omission is intentional or no other helper can take care of this consider adding the paths to debian/not-installed. make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' debian/rules override_dh_installdocs make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_installdocs -X.js make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' dh_installchangelogs -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_installexamples make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_installexamples -X.pyc make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' dh_installman -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_python3 -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir I: dh_python3 fs:343: renaming _openbabel.so to _openbabel.cpython-39-i386-linux-gnu.so dh_installinit -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_installsystemduser -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_perl -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_link -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_strip_nondeterminism -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_compress make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_compress -Xusr/share/doc/libopenbabel-dev/html/ \ -Xusr/share/doc/python3-openbabel/examples make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' dh_fixperms -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_missing -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_missing: warning: usr/bin/roundtrip exists in debian/tmp but is not installed to anywhere dh_missing: warning: usr/share/man/man1/roundtrip.1 exists in debian/tmp but is not installed to anywhere The following debhelper tools have reported what they installed (with files per package) * dh_install: libchemistry-openbabel-perl (1), libopenbabel-dev (4), libopenbabel-doc (0), libopenbabel7 (131), openbabel (38), openbabel-gui (2), python3-openbabel (1) * dh_installdocs: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (1), libopenbabel7 (0), openbabel (3), openbabel-gui (0), python3-openbabel (2) * dh_installexamples: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (0), libopenbabel7 (0), openbabel (1), openbabel-gui (0), python3-openbabel (10) * dh_installman: libchemistry-openbabel-perl (0), libopenbabel-dev (0), libopenbabel-doc (0), libopenbabel7 (0), openbabel (0), openbabel-gui (0), python3-openbabel (0) If the missing files are installed by another tool, please file a bug against it. When filing the report, if the tool is not part of debhelper itself, please reference the "Logging helpers and dh_missing" section from the "PROGRAMMING" guide for debhelper (10.6.3+). (in the debhelper package: /usr/share/doc/debhelper/PROGRAMMING.gz) Be sure to test with dpkg-buildpackage -A/-B as the results may vary when only a subset is built If the omission is intentional or no other helper can take care of this consider adding the paths to debian/not-installed. dh_dwz -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir debian/rules override_dh_strip make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_strip --dbgsym-migration='openbabel-dbg (<< 3.0.0+dfsg)' make[1]: Leaving directory '/build/openbabel-3.1.1+dfsg' dh_makeshlibs -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_installdeb -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_gencontrol -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dpkg-gencontrol: warning: package python3-openbabel: substitution variable ${python3:Versions} unused, but is defined dpkg-gencontrol: warning: package python3-openbabel: substitution variable ${python3:Versions} unused, but is defined dh_md5sums -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/openbabel-3.1.1\+dfsg/builddir dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-6_all.deb'. dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-6_i386.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-6_i386.deb'. dpkg-genbuildinfo --build=binary dpkg-genchanges --build=binary >../openbabel_3.1.1+dfsg-6_i386.changes dpkg-genchanges: info: binary-only upload (no source code included) dpkg-source --after-build . dpkg-buildpackage: info: binary-only upload (no source included) I: copying local configuration I: user script /srv/workspace/pbuilder/3979/tmp/hooks/B01_cleanup starting I: user script /srv/workspace/pbuilder/3979/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/3979 and its subdirectories I: Current time: Thu Jul 21 02:13:58 +14 2022 I: pbuilder-time-stamp: 1658319238