Diff of the two buildlogs: -- --- b1/build.log 2021-06-17 05:19:59.651899729 +0000 +++ b2/build.log 2021-06-17 05:51:00.473575717 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Wed Jun 16 16:08:26 -12 2021 -I: pbuilder-time-stamp: 1623902906 +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 @@ -17,8 +17,8 @@ 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.xmXHQIhm/trustedkeys.kbx': General error -gpgv: Signature made Thu Jun 10 01:23:29 2021 -12 +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 @@ -36,137 +36,171 @@ dpkg-source: info: applying 650b1f829ac47cc84877a330366ec9485da3ec99.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/20258/tmp/hooks/D02_print_environment starting +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 - BUILDDIR='/build' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='i386' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all,-fixfilepath parallel=10' - DISTRIBUTION='' - HOME='/root' - HOST_ARCH='i386' + 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='505f78e0632f420cab29d7ce9f67f3ac' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - LD_LIBRARY_PATH='/usr/lib/libeatmydata' - LD_PRELOAD='libeatmydata.so' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='20258' - PS1='# ' - PS2='> ' + 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' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/tmp.5RHRyTc79e/pbuilderrc_4LcZ --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bullseye-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/tmp.5RHRyTc79e/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-6.dsc' - SUDO_GID='112' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://78.137.99.97:3128' + 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 ionos12-i386 4.19.0-16-686-pae #1 SMP Debian 4.19.181-1 (2021-03-19) i686 GNU/Linux + 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 5804 - -rwxr-xr-x 1 root root 1367848 Feb 24 08:57 bash - -rwxr-xr-x 3 root root 38280 Jul 20 2020 bunzip2 - -rwxr-xr-x 3 root root 38280 Jul 20 2020 bzcat - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzcmp -> bzdiff - -rwxr-xr-x 1 root root 2225 Jul 20 2020 bzdiff - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzegrep -> bzgrep - -rwxr-xr-x 1 root root 4877 Sep 4 2019 bzexe - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzfgrep -> bzgrep - -rwxr-xr-x 1 root root 3775 Jul 20 2020 bzgrep - -rwxr-xr-x 3 root root 38280 Jul 20 2020 bzip2 - -rwxr-xr-x 1 root root 17768 Jul 20 2020 bzip2recover - lrwxrwxrwx 1 root root 6 Jul 20 2020 bzless -> bzmore - -rwxr-xr-x 1 root root 1297 Jul 20 2020 bzmore - -rwxr-xr-x 1 root root 38824 Sep 22 2020 cat - -rwxr-xr-x 1 root root 71624 Sep 22 2020 chgrp - -rwxr-xr-x 1 root root 67528 Sep 22 2020 chmod - -rwxr-xr-x 1 root root 75752 Sep 22 2020 chown - -rwxr-xr-x 1 root root 157960 Sep 22 2020 cp - -rwxr-xr-x 1 root root 128724 Dec 10 2020 dash - -rwxr-xr-x 1 root root 124904 Sep 22 2020 date - -rwxr-xr-x 1 root root 92172 Sep 22 2020 dd - -rwxr-xr-x 1 root root 100752 Sep 22 2020 df - -rwxr-xr-x 1 root root 153964 Sep 22 2020 dir - -rwxr-xr-x 1 root root 83644 Feb 7 02:38 dmesg - lrwxrwxrwx 1 root root 8 Nov 6 2019 dnsdomainname -> hostname - lrwxrwxrwx 1 root root 8 Nov 6 2019 domainname -> hostname - -rwxr-xr-x 1 root root 34664 Sep 22 2020 echo - -rwxr-xr-x 1 root root 28 Nov 9 2020 egrep - -rwxr-xr-x 1 root root 34664 Sep 22 2020 false - -rwxr-xr-x 1 root root 28 Nov 9 2020 fgrep - -rwxr-xr-x 1 root root 71928 Feb 7 02:38 findmnt - -rwsr-xr-x 1 root root 30112 Feb 26 04:12 fusermount - -rwxr-xr-x 1 root root 210488 Nov 9 2020 grep - -rwxr-xr-x 2 root root 2346 Mar 2 11:30 gunzip - -rwxr-xr-x 1 root root 6376 Mar 2 11:30 gzexe - -rwxr-xr-x 1 root root 100952 Mar 2 11:30 gzip - -rwxr-xr-x 1 root root 21916 Nov 6 2019 hostname - -rwxr-xr-x 1 root root 83980 Sep 22 2020 ln - -rwxr-xr-x 1 root root 55572 Feb 7 2020 login - -rwxr-xr-x 1 root root 153964 Sep 22 2020 ls - -rwxr-xr-x 1 root root 153124 Feb 7 02:38 lsblk - -rwxr-xr-x 1 root root 96328 Sep 22 2020 mkdir - -rwxr-xr-x 1 root root 79912 Sep 22 2020 mknod - -rwxr-xr-x 1 root root 47048 Sep 22 2020 mktemp - -rwxr-xr-x 1 root root 58920 Feb 7 02:38 more - -rwsr-xr-x 1 root root 50720 Feb 7 02:38 mount - -rwxr-xr-x 1 root root 13856 Feb 7 02:38 mountpoint - -rwxr-xr-x 1 root root 157996 Sep 22 2020 mv - lrwxrwxrwx 1 root root 8 Nov 6 2019 nisdomainname -> hostname - lrwxrwxrwx 1 root root 14 Apr 18 03:38 pidof -> /sbin/killall5 - -rwxr-xr-x 1 root root 38824 Sep 22 2020 pwd - lrwxrwxrwx 1 root root 4 Feb 24 08:57 rbash -> bash - -rwxr-xr-x 1 root root 46984 Sep 22 2020 readlink - -rwxr-xr-x 1 root root 75720 Sep 22 2020 rm - -rwxr-xr-x 1 root root 46984 Sep 22 2020 rmdir - -rwxr-xr-x 1 root root 22292 Sep 27 2020 run-parts - -rwxr-xr-x 1 root root 125036 Dec 22 2018 sed - lrwxrwxrwx 1 root root 4 Jun 15 21:27 sh -> dash - -rwxr-xr-x 1 root root 34696 Sep 22 2020 sleep - -rwxr-xr-x 1 root root 83880 Sep 22 2020 stty - -rwsr-xr-x 1 root root 79396 Feb 7 02:38 su - -rwxr-xr-x 1 root root 34696 Sep 22 2020 sync - -rwxr-xr-x 1 root root 602584 Feb 16 21:55 tar - -rwxr-xr-x 1 root root 13860 Sep 27 2020 tempfile - -rwxr-xr-x 1 root root 108520 Sep 22 2020 touch - -rwxr-xr-x 1 root root 34664 Sep 22 2020 true - -rwxr-xr-x 1 root root 17768 Feb 26 04:12 ulockmgr_server - -rwsr-xr-x 1 root root 30236 Feb 7 02:38 umount - -rwxr-xr-x 1 root root 34664 Sep 22 2020 uname - -rwxr-xr-x 2 root root 2346 Mar 2 11:30 uncompress - -rwxr-xr-x 1 root root 153964 Sep 22 2020 vdir - -rwxr-xr-x 1 root root 63024 Feb 7 02:38 wdctl - lrwxrwxrwx 1 root root 8 Nov 6 2019 ypdomainname -> hostname - -rwxr-xr-x 1 root root 1984 Mar 2 11:30 zcat - -rwxr-xr-x 1 root root 1678 Mar 2 11:30 zcmp - -rwxr-xr-x 1 root root 5880 Mar 2 11:30 zdiff - -rwxr-xr-x 1 root root 29 Mar 2 11:30 zegrep - -rwxr-xr-x 1 root root 29 Mar 2 11:30 zfgrep - -rwxr-xr-x 1 root root 2081 Mar 2 11:30 zforce - -rwxr-xr-x 1 root root 7585 Mar 2 11:30 zgrep - -rwxr-xr-x 1 root root 2206 Mar 2 11:30 zless - -rwxr-xr-x 1 root root 1842 Mar 2 11:30 zmore - -rwxr-xr-x 1 root root 4553 Mar 2 11:30 znew -I: user script /srv/workspace/pbuilder/20258/tmp/hooks/D02_print_environment finished + 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 @@ -722,7 +756,7 @@ 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 1min 35s (3410 kB/s) +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.) @@ -2667,8 +2701,44 @@ 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" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b +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 @@ -2824,7 +2894,7 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/openbabel-3.1.1+dfsg' dh_auto_build - cd builddir && make -j10 "INSTALL=install --strip-program=true" VERBOSE=1 + 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 @@ -2839,41 +2909,41 @@ 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' -[ 0%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.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 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/build/openbabel-3.1.1+dfsg/src/alias.cpp -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.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/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 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CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptor.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/elements.cpp.o -c /build/openbabel-3.1.1+dfsg/src/elements.cpp -[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.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/fingerprint.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprint.cpp -[ 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=. -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/forcefield.cpp.o -c /build/openbabel-3.1.1+dfsg/src/forcefield.cpp -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.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/format.cpp.o -c /build/openbabel-3.1.1+dfsg/src/format.cpp -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/generic.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/generic.cpp.o -c /build/openbabel-3.1.1+dfsg/src/generic.cpp [ 4%] Building CXX object src/CMakeFiles/openbabel.dir/graphsym.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/graphsym.cpp.o -c /build/openbabel-3.1.1+dfsg/src/graphsym.cpp @@ -2968,8 +3038,8 @@ [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/stereo.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/stereo.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/stereo.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetranonplanar.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 [ 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 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/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/squareplanar.cpp.o -c /build/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp @@ -2979,6 +3049,10 @@ 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 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/usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -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); @@ -3009,10 +3083,6 @@ /usr/include/c++/10/backward/binders.h:108:11: note: declared here 108 | class binder1st | ^~~~~~~~~ -[ 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 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-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 [ 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 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CMakeFiles/openbabel.dir/grid.cpp.o CMakeFiles/openbabel.dir/griddata.cpp.o CMakeFiles/openbabel.dir/isomorphism.cpp.o CMakeFiles/openbabel.dir/kekulize.cpp.o CMakeFiles/openbabel.dir/locale.cpp.o CMakeFiles/openbabel.dir/matrix.cpp.o CMakeFiles/openbabel.dir/mcdlutil.cpp.o CMakeFiles/openbabel.dir/molchrg.cpp.o 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 @@ -3022,115 +3092,221 @@ 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 /build/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= -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[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_forcefields.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.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_fingerprints.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_forcefields.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[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/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/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 -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= -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". +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/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/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/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 balstformat -Scanning dependencies of target plugin_fingerprints +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' -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". 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 -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.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/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 -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +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' -Scanning dependencies of target chem3dformat -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build -Scanning dependencies of target plugin_descriptors make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +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' -make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build 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 -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]: Entering 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 -[ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o +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 -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/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 -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_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/lpmdformat.dir/lpmdformat.cpp.o -[ 15%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.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 -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 [ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -[ 16%] Building CXX object src/formats/CMakeFiles/chem3dformat.dir/chem3dformat.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__ -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 -[ 16%] 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__ -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 -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' 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' -[ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o +[ 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 -[ 16%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o +[ 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 -[ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o +[ 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); @@ -3154,238 +3330,27 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 16%] 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 -[ 16%] Linking CXX shared module ../../lib/i386-linux-gnu/balstformat.so +[ 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 -[ 16%] 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 -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/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 -[ 16%] Built target balstformat -[ 16%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.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_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 -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= -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". -Scanning dependencies of target mdffformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -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' -[ 16%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.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__ -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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 16%] Built target chem3dformat -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/APIInterface.dir/DependInfo.cmake --color= -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 APIInterface -make[4]: 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[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 16%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -[ 17%] Linking CXX shared module ../../lib/i386-linux-gnu/cacaoformat.so -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 -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 -[ 17%] 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 -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.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/gasteiger.cpp.o -c /build/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 18%] Linking CXX shared module ../../lib/i386-linux-gnu/thermoformat.so -[ 18%] Built target cacaoformat -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 -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/pointcloudformat.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/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 -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". -Scanning dependencies of target pointcloudformat -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 -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 18%] 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 -[ 18%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.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/finger3.cpp.o -c /build/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 18%] Built target thermoformat -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.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= -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". -Scanning dependencies of target orcaformat -make[4]: 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[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 18%] 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__ -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 -[ 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 -[ 18%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 18%] Built target APIInterface -[ 18%] 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 -[ 18%] 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 -[ 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 -/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 -[ 19%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 19%] Built target pointcloudformat -[ 19%] 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 -[ 20%] 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 -[ 20%] 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 -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/filters.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp -[ 20%] 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 -[ 20%] 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 -[ 20%] Linking CXX shared module ../../lib/i386-linux-gnu/lpmdformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.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/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 -[ 20%] 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 -[ 20%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 20%] Built target lpmdformat -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/bgfformat.dir/DependInfo.cmake --color= -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 bgfformat -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 20%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.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 -[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.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/delnonpolarh.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -[ 20%] 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 -[ 20%] 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 -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp -[ 21%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_fingerprints.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.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_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 -[ 22%] 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 -[ 23%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 23%] 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 -[ 23%] Built target mdffformat -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/maeformat.dir/DependInfo.cmake --color= -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 maeformat -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[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 23%] Built target plugin_fingerprints -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/abinitformat.dir/DependInfo.cmake --color= -[ 24%] 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__ -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 -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". -Scanning dependencies of target abinitformat -make[4]: Leaving 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' -[ 25%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.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 -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/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 -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 -[ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/bgfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.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/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]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target bgfformat -[ 26%] Linking CXX shared module ../../lib/i386-linux-gnu/orcaformat.so -make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.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/xsfformat.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/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 -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". -Scanning dependencies of target xsfformat -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 -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -[ 26%] Built target orcaformat -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 -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' -[ 26%] 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 -[ 26%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.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__ -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 -/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' -[ 26%] Built target plugin_descriptors +[ 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' -[ 26%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +[ 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 -[ 26%] 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 -[ 26%] 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 -/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 -[ 26%] 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 -[ 26%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target abinitformat -[ 26%] 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' -[ 26%] Built target xsfformat +[ 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= @@ -3395,29 +3360,13 @@ 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' -[ 26%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +[ 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 -[ 26%] 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 -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)); - | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/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' -[ 26%] Built target boxformat +[ 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= @@ -3427,18 +3376,16 @@ 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' -[ 26%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o +[ 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 -[ 26%] 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 -[ 26%] 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 -[ 26%] 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 +[ 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' -[ 26%] Built target CSRformat +[ 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= @@ -3448,11 +3395,16 @@ 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' -[ 26%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o +[ 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' -[ 26%] Built target copyformat +[ 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". @@ -3460,76 +3412,81 @@ 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' -[ 26%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.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/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 -[ 27%] 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 -[ 27%] 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 -[ 27%] 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 -[ 27%] 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 -[ 27%] 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/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 -/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 +[ 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' -[ 28%] Built target maeformat +[ 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 /build/openbabel-3.1.1+dfsg/src/formats /build/openbabel-3.1.1+dfsg/builddir /build/openbabel-3.1.1+dfsg/builddir/src/formats 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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/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' -[ 28%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o +[ 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 -[ 28%] 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 -[ 28%] 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' -[ 28%] Built target vaspformat +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= -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 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-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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 30%] 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 -[ 30%] Built target siestaformat 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". -[ 30%] 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 +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' -[ 30%] 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 -[ 30%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -/usr/bin/c++ -fPIC -g -O2 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-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' -[ 30%] Built target dlpolyformat +[ 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= @@ -3539,15 +3496,13 @@ 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' -[ 30%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +[ 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 -[ 30%] 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 -[ 30%] Linking CXX shared module ../../lib/i386-linux-gnu/pwscfformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.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/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 +[ 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' -[ 30%] Built target pwscfformat +[ 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= @@ -3557,13 +3512,13 @@ 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' -[ 31%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +[ 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 -[ 32%] 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 +[ 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' -[ 32%] Built target zindoformat +[ 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= @@ -3573,76 +3528,73 @@ 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' -[ 32%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o +[ 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 -[ 32%] 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 -[ 32%] 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 -/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 -[ 32%] 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/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 +[ 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 -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/filters.cpp.o -c /build/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp +[ 25%] Linking CXX shared module ../../lib/i386-linux-gnu/lpmdformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.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/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' -[ 32%] Built target carformat +[ 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 ../../lib/i386-linux-gnu/pwscfformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.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 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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/hinformat.dir/depend.internal". 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' -[ 32%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +[ 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' -[ 32%] Built target reportformat -[ 32%] 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 -[ 32%] 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 -[ 32%] 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 +[ 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= -[ 33%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -[ 33%] 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 -cd /build/openbabel-3.1.1+dfsg/builddir/src && 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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/smileyformat.dir/depend.internal". +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target smileyformat make[4]: 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[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/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 -[ 33%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.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__ -Dsmileyformat_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/smileyformat.dir/smileyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target mopacformat +[ 25%] Built target pwscfformat make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.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/gulpformat.dir/DependInfo.cmake --color= +[ 25%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.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__ -Dsmileyformat_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/smileyformat.dir/smileyformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.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/gulpformat.dir/depend.internal". 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' -[ 33%] Building CXX object src/formats/CMakeFiles/gulpformat.dir/gulpformat.cpp.o +[ 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 -[ 33%] 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 -[ 33%] 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 -[ 33%] 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 +[ 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' -[ 33%] Built target hinformat +[ 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= @@ -3652,32 +3604,48 @@ 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' -[ 34%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o +[ 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' -[ 34%] Built target nwchemformat +[ 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' -[ 34%] 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 -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= 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' -[ 34%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +[ 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= @@ -3687,19 +3655,12 @@ 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' -[ 34%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o +[ 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 -[ 34%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_ops.so -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.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_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o 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/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' -/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 -[ 34%] Built target gulpformat +[ 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= @@ 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'/build/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target pngformat +[ 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= @@ -3725,215 +3688,309 @@ 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' -[ 36%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +[ 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 -[ 36%] Linking CXX shared module 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../../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' -[ 36%] Built target mpqcformat +[ 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' -[ 36%] Building CXX object src/formats/CMakeFiles/crkformat.dir/crkformat.cpp.o +[ 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 -[ 36%] 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 -/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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 36%] 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 -[ 36%] Built target smileyformat +[ 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= -/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 +[ 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' -[ 36%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.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/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' -[ 36%] Built target plugin_ops +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' 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' -[ 36%] Built target molreport 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= -[ 37%] 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 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' -[ 37%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +[ 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' -[ 37%] Built target outformat +[ 31%] Built target mopacformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.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/featformat.dir/DependInfo.cmake --color= -[ 37%] Built target plugin_forcefields -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend +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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+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[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' -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". -[ 37%] 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 -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 +[ 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' -[ 37%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.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__ -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 -[ 37%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.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/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 37%] 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 -[ 37%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 37%] Linking CXX shared module ../../lib/i386-linux-gnu/shelxformat.so -[ 37%] Built target fchkformat -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +cd /build/openbabel-3.1.1+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= -/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 +[ 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' -[ 38%] 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 -[ 38%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -[ 38%] Linking CXX shared module ../../lib/i386-linux-gnu/crkformat.so -/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 +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 -[ 38%] 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 -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/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 -/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 -[ 38%] 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/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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +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' -[ 38%] Built target shelxformat +[ 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= -[ 38%] 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 -[ 38%] Built target acrformat -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/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". -/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 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 -[ 38%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -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 -[ 38%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o +[ 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' -[ 38%] Built target featformat +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 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]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 38%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.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/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 -[ 38%] Built target crkformat +[ 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= -[ 38%] Built target tinkerformat +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". -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 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 -Scanning dependencies of target gausscubeformat -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/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o +[ 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 -[ 39%] 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 +[ 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' -[ 39%] Built target inchiformat +[ 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' -[ 39%] Building CXX object src/formats/CMakeFiles/adfformat.dir/adfformat.cpp.o +cd /build/openbabel-3.1.1+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 -[ 39%] Linking CXX shared module ../../lib/i386-linux-gnu/freefracformat.so +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*)': @@ -4003,111 +4060,8 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/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 ()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target freefracformat -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' -cd /build/openbabel-3.1.1+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= -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". -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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] 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 -[ 39%] 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 -make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.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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/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 -[ 39%] 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 -[ 39%] 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/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 -/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 -[ 39%] 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 -[ 39%] Linking CXX shared module ../../lib/i386-linux-gnu/qchemformat.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/qchemformat.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/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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target povrayformat -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= -[ 39%] Built target mol2format -[ 39%] Built target painterformat -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 -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= -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/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". -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". -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 nulformat -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build -Scanning dependencies of target pubchemjsonformat -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' -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' -[ 39%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -[ 39%] 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__ -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 -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 -[ 40%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 40%] Built target qchemformat +[ 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= @@ -4117,56 +4071,80 @@ 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' -[ 40%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +[ 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 -[ 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 -/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%] Linking CXX shared module ../../lib/i386-linux-gnu/nulformat.so +[ 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 -fPIC -std=gnu++11 -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp +[ 34%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.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/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' -[ 41%] 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 -[ 41%] Built target nulformat +[ 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 /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= -/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 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.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/chemkinformat.dir/depend.internal". +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' Scanning dependencies of target chemkinformat make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.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__ -Dchemkinformat_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/chemkinformat.dir/chemkinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target gausscubeformat +[ 34%] Built target nulformat make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.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/smilesformat.dir/DependInfo.cmake --color= +[ 35%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.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__ -Dchemkinformat_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/chemkinformat.dir/chemkinformat.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.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/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' -[ 42%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o +[ 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 -[ 42%] 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 -[ 42%] 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 -[ 43%] Linking CXX shared module ../../lib/i386-linux-gnu/daltonformat.so -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/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 -/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 -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 +[ 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' -[ 43%] Built target pdbformat +[ 36%] Built target povrayformat make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.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/svgformat.dir/DependInfo.cmake --color= Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/depend.internal". @@ -4174,36 +4152,48 @@ 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 -[ 43%] Built target asciiformat 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 44%] 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 +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 -lcairo -linchi -lm ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.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/gamessformat.dir/depend.internal". -[ 44%] Built target adfformat Scanning dependencies of target gamessformat -make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend 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' -cd /build/openbabel-3.1.1+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= +[ 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". -[ 45%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.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__ -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 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' -[ 45%] Building CXX object src/formats/CMakeFiles/rxnformat.dir/rxnformat.cpp.o +[ 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' -[ 45%] Built target daltonformat +[ 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= @@ -4213,13 +4203,13 @@ 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' -[ 45%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +[ 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 -[ 45%] 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/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' -[ 45%] Built target MNAformat +[ 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= @@ -4229,16 +4219,19 @@ 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' -[ 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%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +[ 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 -/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 -[ 46%] Linking CXX shared module ../../lib/i386-linux-gnu/rxnformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.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/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 +[ 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' -[ 46%] Built target rxnformat +[ 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= @@ -4248,10 +4241,10 @@ 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' -[ 46%] 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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target MCDLformat +[ 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= @@ -4261,16 +4254,10 @@ 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' -[ 46%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.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__ -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 -[ 46%] 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 -[ 46%] 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' -[ 46%] Built target fhiaimsformat +[ 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= @@ -4280,10 +4267,16 @@ 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' -[ 46%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o +[ 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' -[ 46%] Built target textformat +/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= @@ -4293,120 +4286,79 @@ 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' -[ 46%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o +[ 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 -[ 46%] 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 -/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 -/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 ()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target titleformat +[ 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". -[ 46%] 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 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' -[ 46%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +[ 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 -[ 46%] 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 -/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 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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/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' -[ 47%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.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/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' -[ 47%] Built target jaguarformat +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 47%] Built target cccformat -make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend 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". -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= 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' -[ 48%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o +[ 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' -[ 49%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o +[ 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 -[ 49%] 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 +/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' -[ 49%] Built target turbomoleformat +[ 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= @@ -4416,16 +4368,10 @@ 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' -[ 49%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o +[ 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 -[ 50%] 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 -[ 51%] 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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target confabreport +[ 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= @@ -4435,13 +4381,13 @@ 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' -[ 51%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +[ 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 -[ 51%] 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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target gamessformat +[ 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= @@ -4451,10 +4397,13 @@ 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' -[ 51%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o +[ 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' -[ 51%] Built target pubchemjsonformat +[ 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= @@ -4464,19 +4413,13 @@ 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' -[ 52%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o +[ 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 -[ 52%] 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 -[ 52%] Linking CXX shared module ../../lib/i386-linux-gnu/crystal09format.so -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/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 -[ 52%] 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 -/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 +[ 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' -[ 52%] Built target crystal09format +[ 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= @@ -4486,39 +4429,48 @@ 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' -[ 52%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o +[ 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' -[ 52%] Built target chemkinformat -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 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"/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". -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 cacheformat -Scanning dependencies of target chemdrawct 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' -[ 52%] 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 -[ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o +[ 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 -[ 52%] 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 -/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 +[ 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' -[ 52%] Built target chemtoolformat +[ 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= @@ -4528,16 +4480,12 @@ 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' -[ 52%] Building CXX object src/formats/CMakeFiles/cifformat.dir/cifformat.cpp.o +[ 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 -[ 53%] 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 -/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 -[ 53%] 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_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' -[ 53%] Built target amberformat +[ 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= @@ -4547,29 +4495,74 @@ 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' -[ 53%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +[ 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' -[ 53%] 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 -[ 53%] Built target chemdoodlejsonformat +[ 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= -/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 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 -[ 53%] Linking CXX shared module ../../lib/i386-linux-gnu/chemdrawct.so 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 -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.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/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 -[ 53%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o +[ 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' -[ 53%] Built target cacheformat +[ 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= @@ -4579,82 +4572,67 @@ 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' -[ 53%] Built target chemdrawct +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= -[ 54%] 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 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' -[ 54%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o +[ 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 -[ 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 -/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 -/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 ()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 54%] Built target gamessukformat +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' -[ 54%] 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 -[ 54%] 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 -[ 55%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target viewmolformat -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= -[ 55%] 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 -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". -/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 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' -[ 56%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o +[ 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' -[ 56%] Built target cssrformat +[ 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= @@ -4664,312 +4642,331 @@ 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' -[ 56%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +[ 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 -[ 56%] 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 -/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 ()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cofformat +[ 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' -[ 56%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] 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 -[ 56%] Built target smilesformat +[ 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". -/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 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' -[ 56%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -[ 56%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_charges.so +[ 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 -cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 -[ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/fhformat.so +[ 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/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 /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' -[ 56%] Built target fastaformat +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 -[ 56%] Linking CXX shared module ../../lib/i386-linux-gnu/exyzformat.so +[ 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= -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 -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/fpsformat.dir/depend.internal". -Scanning dependencies of target fpsformat -make[4]: 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[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -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 -[ 56%] Built target fhformat 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' -[ 57%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o +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' -[ 57%] Built target exyzformat +[ 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' -[ 57%] 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 -[ 58%] 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' -[ 58%] Built target fingerprintformat +[ 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' -[ 58%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +[ 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 -[ 58%] 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 -/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 -[ 58%] 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 +[ 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' -[ 58%] Built target dmolformat -[ 58%] Linking CXX shared module ../../lib/i386-linux-gnu/ghemicalformat.so +[ 51%] Built target fastaformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.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/gromos96format.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/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 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' -[ 58%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o +[ 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' -[ 58%] Built target fpsformat -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= -[ 58%] 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 -[ 59%] 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 -[ 59%] Built target ghemicalformat -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= 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". -/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 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' -/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 +[ 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 -[ 59%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o 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' -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 -[ 59%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o +[ 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' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fastsearchformat +[ 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". -[ 59%] Built target mmodformat -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= +/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' -[ 60%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +[ 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' -[ 60%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o +[ 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 -[ 60%] 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 -[ 61%] 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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target plugin_charges +[ 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' -[ 62%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o +[ 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' -[ 62%] Built target msmsformat -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= -[ 62%] Built target gromos96format -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/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". -[ 62%] 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 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' -[ 62%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o +[ 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 -[ 63%] 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 -[ 64%] 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 +[ 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' -[ 64%] Built target pdbqtformat +[ 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' -[ 65%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target mdlformat +[ 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' -[ 65%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o +[ 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 -[ 65%] 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 -[ 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 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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' -[ 66%] Built target acesformat +[ 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= @@ -4979,74 +4976,86 @@ 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' -[ 66%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +[ 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 -[ 66%] 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' +[ 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' -[ 66%] Built target cifformat +[ 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= -[ 66%] Built target castepformat -make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend 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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/pcmodelformat.dir/depend.internal". 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". 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/posformat.dir/depend.internal". 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' -[ 67%] 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 -[ 68%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o +[ 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 -[ 68%] Linking CXX shared module ../../lib/i386-linux-gnu/xyzformat.so +[ 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 -[ 68%] 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 +[ 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' -[ 68%] Built target xyzformat +[ 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' -[ 68%] 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 -[ 68%] 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 -/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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target lmpdatformat -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= 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' -[ 68%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +[ 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' -[ 68%] Built target mpdformat +[ 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= @@ -5056,19 +5065,78 @@ 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' -[ 68%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o +[ 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 -[ 69%] 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 -[ 69%] Linking CXX shared module ../../lib/i386-linux-gnu/opendxformat.so +[ 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 -[ 69%] Linking CXX shared module ../../lib/i386-linux-gnu/moldenformat.so +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 -[ 69%] 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 +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); @@ -5112,371 +5180,324 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 68 | __bos (__s), __fmt, __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] 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= -[ 69%] Built target opendxformat -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend -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". -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= -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' -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' -[ 69%] 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 -[ 69%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] 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 -[ 69%] Built target moldenformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.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/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 -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' -[ 69%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target posformat +[ 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' -[ 69%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.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__ -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 -[ 69%] 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 -[ 69%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target mmcifformat -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= +cd /build/openbabel-3.1.1+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' -[ 69%] 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 -[ 70%] 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 -/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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target cdxmlformat -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' -cd /build/openbabel-3.1.1+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/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". 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' -[ 70%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o +[ 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 -[ 70%] 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 -/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 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target molproformat +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= -[ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/pqrformat.so +[ 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". -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 Scanning dependencies of target xedformat -[ 71%] 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 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' -/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 -/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 -[ 71%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target stlformat -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/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' -[ 71%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +[ 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 -[ 71%] Linking CXX shared module ../../lib/i386-linux-gnu/unichemformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.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/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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target groformat +[ 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' -[ 71%] Built target pqrformat +[ 65%] Built target stlformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend -[ 71%] 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/yasaraformat.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/rinchiformat.dir/DependInfo.cmake --color= -[ 71%] 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 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". -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". 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 -Scanning dependencies of target rinchiformat +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' -[ 71%] 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 -[ 71%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o +[ 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 -[ 71%] 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 -/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 -[ 71%] 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 -[ 71%] 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' -[ 71%] Built target alchemyformat +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' -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' -[ 71%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target xedformat -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= 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' -[ 71%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +[ 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 -/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 ()); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 72%] 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 -/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 +[ 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' -[ 72%] Built target msiformat +[ 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= -[ 72%] 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/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 -/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' 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 -[ 72%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o +[ 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= -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 +/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' -[ 72%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o +[ 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' -[ 72%] Built target yasaraformat +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' -[ 72%] 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 -[ 72%] 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' -[ 72%] Built target rinchiformat -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.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/png2format.dir/DependInfo.cmake --color= 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". -[ 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 +[ 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' -[ 72%] Linking CXX shared module ../../lib/i386-linux-gnu/PQSformat.so make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.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/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 -/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 -[ 72%] 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 -[ 72%] Linking CXX shared module ../../lib/i386-linux-gnu/cmlformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlformat.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/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -[ 72%] Built target PQSformat +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' 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". -[ 72%] Built target chemdrawcdx -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= 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". -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' 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' -[ 72%] 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 -[ 72%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +[ 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 -[ 72%] 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 -[ 72%] 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 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' -[ 72%] Built target rsmiformat +[ 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= -[ 72%] Built target cmlformat -make -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend -[ 72%] 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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+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/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 -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". 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 -[ 73%] 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 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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' -[ 74%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o +[ 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 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/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= @@ -5485,24 +5506,36 @@ 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 -[ 74%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -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' -[ 75%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o +[ 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 -[ 75%] Built target wlnformat +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 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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/obabel.dir/depend.internal". +[ 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]: 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is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/depend.internal". +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; | ^~~~~~~~ @@ -5515,30 +5548,15 @@ /build/openbabel-3.1.1+dfsg/tools/obabel.cpp:418:11: warning: macro "__TIME__" might prevent reproducible builds [-Wdate-time] 418 | << __TIME__ << endl; | ^~~~~~~~ -[ 75%] 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 -/usr/bin/c++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. 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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 && 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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= @@ -5548,19 +5566,16 @@ 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' -[ 76%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o +[ 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 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+/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' -/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 -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++ -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 -/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 -[ 77%] Built target png2format +[ 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= @@ -5570,13 +5585,13 @@ 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' -[ 77%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o +[ 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 -[ 77%] 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 +/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' -[ 77%] Built target obabel +[ 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= @@ -5586,183 +5601,193 @@ 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' -[ 77%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o +[ 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 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/build/openbabel-3.1.1+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 -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend -[ 77%] Linking CXX executable ../bin/obspectrophore -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= 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". 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/obfit.dir/depend.internal". Scanning dependencies of target obfit -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 -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". -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/obprobe.dir/depend.internal". 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". +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/obprobe.dir/depend.internal". Scanning dependencies of target obprobe -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". make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build -Scanning dependencies of target obfitall 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++ -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -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 -[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.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/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' -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 -[ 78%] 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 -[ 78%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o +[ 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' -[ 78%] Built target obspectrophore +[ 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' -[ 78%] 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 -[ 78%] Linking CXX executable ../bin/obthermo -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.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/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -[ 78%] 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 -[ 78%] Linking CXX shared module ../../lib/i386-linux-gnu/gaussformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.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/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' make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 78%] Built target obthermo +[ 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= -[ 78%] Built target obsym -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 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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". -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 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' -[ 78%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o +[ 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' -[ 78%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o +[ 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 -[ 78%] 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 -[ 79%] 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 -/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 -[ 80%] 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 -[ 80%] 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 +[ 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' -/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 -[ 80%] Built target obenergy +[ 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= -[ 80%] Built target obconformer +[ 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build 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' -[ 80%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o +[ 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 -[ 80%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +[ 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' -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obprobe +[ 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= -[ 80%] Built target gaussformat 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". -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend Scanning dependencies of target obprop -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= 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". -[ 80%] 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 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' -[ 80%] 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 -[ 80%] 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 -[ 80%] 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/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -[ 81%] 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 -/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 -/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 -[ 81%] 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' -[ 81%] Built target obfitall +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obgen -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend 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". @@ -5771,173 +5796,210 @@ 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' -[ 81%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o +[ 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 -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' -[ 81%] 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 -make[4]: Leaving 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/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' -[ 81%] Built target obfit +[ 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= -[ 81%] Built target obminimize -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_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 -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". -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_runner.dir/depend.internal". make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 81%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o +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 -[ 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 -/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/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -[ 81%] Linking CXX shared module ../../lib/i386-linux-gnu/cmlreactformat.so -cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script 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 +[ 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". +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_runner.dir/depend.internal". +[ 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' -[ 82%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o +[ 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 -[ 83%] Linking CXX executable ../bin/obrotate -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 +[ 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' -/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/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -[ 83%] Built target obdistgen +[ 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 --color= -[ 84%] Linking CXX executable ../bin/roundtrip -cd /build/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.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/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Dependee "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake" is newer than depender "/build/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.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_perl.dir/depend.internal". -[ 84%] Linking CXX executable ../bin/obprop -cd /build/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 -[ 84%] 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 -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/aligntest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aligntest.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/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 -Scanning dependencies of target bindings_perl -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.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_perl_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_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' -[ 84%] 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 -[ 84%] Built target obrotate +[ 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= -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 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 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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_python.dir/depend.internal". -/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 -[ 84%] Built target roundtrip -[ 84%] 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 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test/CMakeFiles/test_runner.dir/automorphismtest.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/automorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +[ 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 -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/aligntest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/aligntest.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/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 Scanning dependencies of target bindings_python -[ 84%] 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 make[4]: 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[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o +[ 82%] Building CXX 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 /build/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp +Scanning dependencies of target bindings_perl make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target obrotamer -[ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -[ 85%] 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 -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/__/src/formats/getinchi.cpp.o -c /build/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -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/buildertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/buildertest.cpp -[ 86%] Linking CXX executable ../bin/obmm +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build +make[4]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.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_perl_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_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 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-Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 83%] Built target obrotate +[ 83%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.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/automorphismtest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 84%] Linking CXX 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 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CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/buildertest.cpp +make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obmm +[ 85%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.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/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/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 obmm +[ 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 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-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 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-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 CMakeFiles/test_inchiwrite.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_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/i386-linux-gnu/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' [ 87%] Built target test_inchiwrite -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.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 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/usr/lib/i386-linux-gnu/wx/include/gtk3-unicode-3.0 -isystem /usr/include/wx-3.0 -g -O2 -fdebug-prefix-map=/build/openbabel-3.1.1+dfsg=. -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/canonstabletest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/canonstabletest.cpp -[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o +[ 87%] Linking CXX shared module ../../lib/i386-linux-gnu/cmlreactformat.so +cd /build/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script 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 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-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/cifspacegrouptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/cifspacegrouptest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o +[ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.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 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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/conversiontest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/conversiontest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o +[ 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 -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o +[ 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 -fopenmp -fPIE -std=gnu++11 -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/gziptest.cpp -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o +[ 88%] Linking CXX shared module ../lib/i386-linux-gnu/plugin_ops.so +cd /build/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.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_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o 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 -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o +[ 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 -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o +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 -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o +[ 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 -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o +[ 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 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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/periodictest.cpp.o -c /build/openbabel-3.1.1+dfsg/test/periodictest.cpp -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o +[ 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 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o +[ 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 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o +[ 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 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o +[ 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 -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/spectrophoretest.cpp.o +[ 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 -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o +[ 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 -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o +[ 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 -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o +[ 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%] 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 -/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 [ 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 @@ -5946,8 +6008,6 @@ 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 -make[4]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 94%] Built target obgui [ 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 @@ -5974,18 +6034,6 @@ 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 -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; - | ~~~~~~^~~~~~ [ 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 @@ -5996,8 +6044,11 @@ 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 @@ -6010,6 +6061,8 @@ 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 -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/smartsparse.cpp.o -c /build/openbabel-3.1.1+dfsg/test/smartsparse.cpp [ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o @@ -6025,6 +6078,23 @@ /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 CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../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 @@ -6106,10 +6176,10 @@ 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 -j10 test ARGS\+=-j10 + 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 -j10 +/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 @@ -6121,439 +6191,433 @@ Start 8: test_automorphism_2 Start 9: test_automorphism_3 Start 10: test_automorphism_4 - 1/229 Test #1: test_align_1 ..................... Passed 0.04 sec Start 11: test_automorphism_5 - 2/229 Test #2: test_align_2 ..................... Passed 0.04 sec Start 12: test_automorphism_6 - 3/229 Test #3: test_align_3 ..................... Passed 0.04 sec Start 13: test_automorphism_7 - 4/229 Test #13: test_automorphism_7 .............. Passed 0.27 sec Start 14: test_automorphism_8 - 5/229 Test #6: test_alias_1 ..................... Passed 0.35 sec Start 15: test_automorphism_9 - 6/229 Test #7: test_automorphism_1 .............. Passed 0.36 sec Start 16: test_automorphism_10 - 7/229 Test #8: test_automorphism_2 .............. Passed 0.36 sec Start 17: test_builder_1 - 8/229 Test #9: test_automorphism_3 .............. Passed 0.38 sec Start 18: test_builder_2 - 9/229 Test #10: test_automorphism_4 .............. Passed 0.50 sec + 1/229 Test #1: test_align_1 ..................... Passed 0.04 sec Start 19: test_builder_3 - 10/229 Test #11: test_automorphism_5 .............. Passed 0.61 sec + 2/229 Test #2: test_align_2 ..................... Passed 0.04 sec Start 20: test_builder_4 - 11/229 Test #12: test_automorphism_6 .............. Passed 0.74 sec + 3/229 Test #3: test_align_3 ..................... Passed 0.04 sec Start 21: test_builder_5 - 12/229 Test #4: test_align_4 ..................... Passed 0.91 sec + 4/229 Test #7: test_automorphism_1 .............. Passed 0.05 sec Start 22: test_builder_6 - 13/229 Test #5: test_align_5 ..................... Passed 0.93 sec + 5/229 Test #9: test_automorphism_3 .............. Passed 0.05 sec Start 23: test_canonconsistent_1 - 14/229 Test #14: test_automorphism_8 .............. Passed 0.73 sec + 6/229 Test #11: test_automorphism_5 .............. Passed 0.05 sec Start 24: test_canonconsistent_2 - 15/229 Test #15: test_automorphism_9 .............. Passed 0.87 sec + 7/229 Test #12: test_automorphism_6 .............. Passed 0.05 sec Start 25: test_canonconsistent_3 - 16/229 Test #16: test_automorphism_10 ............. Passed 0.90 sec + 8/229 Test #8: test_automorphism_2 .............. Passed 0.06 sec Start 26: test_canonfragment_1 - 17/229 Test #19: test_builder_3 ................... Passed 0.73 sec + 9/229 Test #10: test_automorphism_4 .............. Passed 0.06 sec Start 27: test_canonstable_1 - 18/229 Test #20: test_builder_4 ................... Passed 0.65 sec + 10/229 Test #6: test_alias_1 ..................... Passed 0.07 sec Start 28: test_carspacegroup_1 - 19/229 Test #24: test_canonconsistent_2 ........... Passed 0.28 sec + 11/229 Test #13: test_automorphism_7 .............. Passed 0.06 sec Start 29: test_carspacegroup_2 - 20/229 Test #25: test_canonconsistent_3 ........... Passed 0.30 sec + 12/229 Test #15: test_automorphism_9 .............. Passed 0.06 sec Start 30: test_carspacegroup_3 - 21/229 Test #21: test_builder_5 ................... Passed 0.68 sec + 13/229 Test #14: test_automorphism_8 .............. Passed 0.06 sec Start 31: test_carspacegroup_4 - 22/229 Test #22: test_builder_6 ................... Passed 0.70 sec + 14/229 Test #16: test_automorphism_10 ............. Passed 0.06 sec Start 32: test_cifspacegroup_1 - 23/229 Test #26: test_canonfragment_1 ............. Passed 0.29 sec + 15/229 Test #24: test_canonconsistent_2 ........... Passed 0.06 sec Start 33: test_cifspacegroup_2 - 24/229 Test #28: test_carspacegroup_1 ............. Passed 0.31 sec + 16/229 Test #26: test_canonfragment_1 ............. Passed 0.05 sec Start 34: test_cifspacegroup_3 - 25/229 Test #34: test_cifspacegroup_3 ............. Passed 0.06 sec + 17/229 Test #28: test_carspacegroup_1 ............. Passed 0.05 sec Start 35: test_cifspacegroup_4 - 26/229 Test #23: test_canonconsistent_1 ........... Passed 1.35 sec + 18/229 Test #34: test_cifspacegroup_3 ............. Passed 0.01 sec Start 36: test_cifspacegroup_5 - 27/229 Test #30: test_carspacegroup_3 ............. Passed 2.41 sec + 19/229 Test #25: test_canonconsistent_3 ........... Passed 0.09 sec Start 37: test_cifspacegroup_6 - 28/229 Test #31: test_carspacegroup_4 ............. Passed 2.80 sec + 20/229 Test #4: test_align_4 ..................... Passed 0.16 sec Start 38: test_cifspacegroup_7 - 29/229 Test #33: test_cifspacegroup_2 ............. Passed 2.95 sec + 21/229 Test #5: test_align_5 ..................... Passed 0.16 sec Start 39: test_cifspacegroup_8 - 30/229 Test #32: test_cifspacegroup_1 ............. Passed 3.20 sec + 22/229 Test #19: test_builder_3 ................... Passed 0.17 sec Start 40: test_cifspacegroup_9 - 31/229 Test #35: test_cifspacegroup_4 ............. Passed 3.34 sec + 23/229 Test #21: test_builder_5 ................... Passed 0.19 sec Start 41: test_cifspacegroup_10 - 32/229 Test #36: test_cifspacegroup_5 ............. Passed 2.80 sec + 24/229 Test #20: test_builder_4 ................... Passed 0.21 sec Start 42: test_cifspacegroup_11 - 33/229 Test #29: test_carspacegroup_2 ............. Passed 3.99 sec + 25/229 Test #22: test_builder_6 ................... Passed 0.21 sec Start 43: test_cifspacegroup_12 - 34/229 Test #37: test_cifspacegroup_6 ............. Passed 2.30 sec + 26/229 Test #23: test_canonconsistent_1 ........... Passed 0.44 sec Start 44: test_cifspacegroup_13 - 35/229 Test #44: test_cifspacegroup_13 ............ Passed 0.45 sec + 27/229 Test #44: test_cifspacegroup_13 ............ Passed 0.33 sec Start 45: test_cistrans_1 - 36/229 Test #45: test_cistrans_1 .................. Passed 0.04 sec + 28/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec Start 46: test_cistrans_2 - 37/229 Test #46: test_cistrans_2 .................. Passed 0.04 sec + 29/229 Test #46: test_cistrans_2 .................. Passed 0.02 sec Start 47: test_cistrans_3 - 38/229 Test #38: test_cifspacegroup_7 ............. Passed 2.64 sec + 30/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec Start 48: test_cistrans_4 - 39/229 Test #47: test_cistrans_3 .................. Passed 0.10 sec + 31/229 Test #48: test_cistrans_4 .................. Passed 0.02 sec Start 49: test_cistrans_5 - 40/229 Test #48: test_cistrans_4 .................. Passed 0.15 sec + 32/229 Test #49: test_cistrans_5 .................. Passed 0.02 sec Start 50: test_cistrans_6 - 41/229 Test #49: test_cistrans_5 .................. Passed 0.05 sec + 33/229 Test #36: test_cifspacegroup_5 ............. Passed 0.86 sec Start 51: test_cistrans_7 - 42/229 Test #40: test_cifspacegroup_9 ............. Passed 2.64 sec + 34/229 Test #38: test_cifspacegroup_7 ............. Passed 0.84 sec Start 52: test_cistrans_8 - 43/229 Test #50: test_cistrans_6 .................. Passed 0.22 sec + 35/229 Test #50: test_cistrans_6 .................. Passed 0.10 sec Start 53: test_cistrans_9 - 44/229 Test #39: test_cifspacegroup_8 ............. Passed 3.07 sec + 36/229 Test #52: test_cistrans_8 .................. Passed 0.05 sec Start 54: test_conversion_1 - 45/229 Test #41: test_cifspacegroup_10 ............ Passed 2.53 sec + 37/229 Test #51: test_cistrans_7 .................. Passed 0.08 sec Start 55: test_graphsym_1 - 46/229 Test #51: test_cistrans_7 .................. Passed 0.52 sec + 38/229 Test #53: test_cistrans_9 .................. Passed 0.05 sec Start 56: test_graphsym_2 - 47/229 Test #42: test_cifspacegroup_11 ............***Failed Error regular expression found in output. Regex=[FAIL] 2.60 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) - + 39/229 Test #56: test_graphsym_2 .................. Passed 0.05 sec Start 57: test_graphsym_3 - 48/229 Test #52: test_cistrans_8 .................. Passed 0.56 sec + 40/229 Test #54: test_conversion_1 ................ Passed 0.10 sec Start 58: test_graphsym_4 - 49/229 Test #53: test_cistrans_9 .................. Passed 0.50 sec + 41/229 Test #55: test_graphsym_1 .................. Passed 0.11 sec Start 59: test_graphsym_5 - 50/229 Test #54: test_conversion_1 ................ Passed 0.56 sec + 42/229 Test #37: test_cifspacegroup_6 ............. Passed 1.05 sec Start 60: test_gzip_1 - 51/229 Test #55: test_graphsym_1 .................. Passed 0.53 sec + 43/229 Test #57: test_graphsym_3 .................. Passed 0.12 sec Start 61: test_addh_1 - 52/229 Test #56: test_graphsym_2 .................. Passed 0.64 sec + 44/229 Test #58: test_graphsym_4 .................. Passed 0.12 sec Start 62: test_implicitH_1 - 53/229 Test #43: test_cifspacegroup_12 ............ Passed 3.16 sec + 45/229 Test #31: test_carspacegroup_4 ............. Passed 1.21 sec Start 63: test_lssr_1 - 54/229 Test #57: test_graphsym_3 .................. Passed 0.65 sec + 46/229 Test #59: test_graphsym_5 .................. Passed 0.14 sec Start 64: test_lssr_2 - 55/229 Test #58: test_graphsym_4 .................. Passed 0.70 sec + 47/229 Test #32: test_cifspacegroup_1 ............. Passed 1.28 sec Start 65: test_lssr_3 - 56/229 Test #59: test_graphsym_5 .................. Passed 0.75 sec + 48/229 Test #39: test_cifspacegroup_8 ............. Passed 1.21 sec Start 66: test_lssr_4 - 57/229 Test #62: test_implicitH_1 ................. Passed 0.59 sec + 49/229 Test #35: test_cifspacegroup_4 ............. Passed 1.27 sec Start 67: test_lssr_5 - 58/229 Test #63: test_lssr_1 ...................... Passed 0.68 sec + 50/229 Test #62: test_implicitH_1 ................. Passed 0.12 sec Start 68: test_isomorphism_1 - 59/229 Test #60: test_gzip_1 ...................... Passed 1.15 sec + 51/229 Test #43: test_cifspacegroup_12 ............ Passed 1.15 sec Start 69: test_isomorphism_2 - 60/229 Test #67: test_lssr_5 ...................... Passed 0.36 sec + 52/229 Test #40: test_cifspacegroup_9 ............. Passed 1.21 sec Start 70: test_isomorphism_3 - 61/229 Test #68: test_isomorphism_1 ............... Passed 0.36 sec + 53/229 Test #29: test_carspacegroup_2 ............. Passed 1.38 sec Start 71: test_isomorphism_4 - 62/229 Test #69: test_isomorphism_2 ............... Passed 0.30 sec + 54/229 Test #68: test_isomorphism_1 ............... Passed 0.08 sec Start 72: test_isomorphism_5 - 63/229 Test #70: test_isomorphism_3 ............... Passed 0.30 sec + 55/229 Test #69: test_isomorphism_2 ............... Passed 0.09 sec Start 73: test_isomorphism_6 - 64/229 Test #71: test_isomorphism_4 ............... Passed 0.32 sec + 56/229 Test #30: test_carspacegroup_3 ............. Passed 1.44 sec Start 74: test_isomorphism_7 - 65/229 Test #72: test_isomorphism_5 ............... Passed 0.32 sec + 57/229 Test #33: test_cifspacegroup_2 ............. Passed 1.42 sec Start 75: test_isomorphism_8 - 66/229 Test #73: test_isomorphism_6 ............... Passed 0.30 sec + 58/229 Test #70: test_isomorphism_3 ............... Passed 0.13 sec Start 76: test_isomorphism_9 - 67/229 Test #74: test_isomorphism_7 ............... Passed 0.31 sec + 59/229 Test #67: test_lssr_5 ...................... Passed 0.17 sec Start 77: test_multicml_1 - 68/229 Test #75: test_isomorphism_8 ............... Passed 0.31 sec + 60/229 Test #71: test_isomorphism_4 ............... Passed 0.13 sec Start 78: test_periodic_1 - 69/229 Test #76: test_isomorphism_9 ............... Passed 0.31 sec + 61/229 Test #63: test_lssr_1 ...................... Passed 0.31 sec Start 79: test_periodic_2 - 70/229 Test #77: test_multicml_1 .................. Passed 0.31 sec + 62/229 Test #72: test_isomorphism_5 ............... Passed 0.13 sec Start 80: test_periodic_3 - 71/229 Test #78: test_periodic_1 .................. Passed 0.23 sec + 63/229 Test #73: test_isomorphism_6 ............... Passed 0.12 sec Start 81: test_periodic_4 - 72/229 Test #79: test_periodic_2 .................. Passed 0.15 sec + 64/229 Test #74: test_isomorphism_7 ............... Passed 0.12 sec Start 82: test_regressions_1 - 73/229 Test #81: test_periodic_4 .................. Passed 0.16 sec + 65/229 Test #75: test_isomorphism_8 ............... Passed 0.11 sec Start 83: test_regressions_221 - 74/229 Test #80: test_periodic_3 .................. Passed 0.29 sec + 66/229 Test #60: test_gzip_1 ...................... Passed 0.46 sec Start 84: test_regressions_222 - 75/229 Test #82: test_regressions_1 ............... Passed 0.23 sec + 67/229 Test #41: test_cifspacegroup_10 ............ Passed 1.43 sec Start 85: test_regressions_223 - 76/229 Test #83: test_regressions_221 ............. Passed 0.22 sec + 68/229 Test #78: test_periodic_1 .................. Passed 0.09 sec Start 86: test_regressions_224 - 77/229 Test #84: test_regressions_222 ............. Passed 0.22 sec + 69/229 Test #79: test_periodic_2 .................. Passed 0.10 sec Start 87: test_regressions_225 - 78/229 Test #85: test_regressions_223 ............. Passed 0.20 sec + 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 - 79/229 Test #86: test_regressions_224 ............. Passed 0.22 sec + 71/229 Test #76: test_isomorphism_9 ............... Passed 0.18 sec Start 89: test_regressions_227 - 80/229 Test #87: test_regressions_225 ............. Passed 0.33 sec + 72/229 Test #77: test_multicml_1 .................. Passed 0.17 sec Start 90: test_regressions_228 - 81/229 Test #88: test_regressions_226 ............. Passed 0.40 sec + 73/229 Test #81: test_periodic_4 .................. Passed 0.12 sec Start 91: test_regressions_240 - 82/229 Test #89: test_regressions_227 ............. Passed 0.29 sec + 74/229 Test #80: test_periodic_3 .................. Passed 0.15 sec Start 92: test_regressions_241 - 83/229 Test #90: test_regressions_228 ............. Passed 0.24 sec + 75/229 Test #83: test_regressions_221 ............. Passed 0.11 sec Start 93: test_regressions_242 - 84/229 Test #91: test_regressions_240 ............. Passed 0.20 sec + 76/229 Test #82: test_regressions_1 ............... Passed 0.13 sec Start 94: test_regressions_1794 - 85/229 Test #92: test_regressions_241 ............. Passed 0.24 sec + 77/229 Test #86: test_regressions_224 ............. Passed 0.11 sec Start 95: test_regressions_2111 - 86/229 Test #93: test_regressions_242 ............. Passed 0.22 sec + 78/229 Test #84: test_regressions_222 ............. Passed 0.13 sec Start 96: test_rotor_1 - 87/229 Test #96: test_rotor_1 ..................... Passed 0.04 sec + 79/229 Test #87: test_regressions_225 ............. Passed 0.10 sec Start 97: test_rotor_2 - 88/229 Test #94: test_regressions_1794 ............ Passed 0.24 sec + 80/229 Test #85: test_regressions_223 ............. Passed 0.13 sec Start 98: test_rotor_3 - 89/229 Test #95: test_regressions_2111 ............ Passed 0.28 sec + 81/229 Test #88: test_regressions_226 ............. Passed 0.10 sec Start 99: test_rotor_4 - 90/229 Test #98: test_rotor_3 ..................... Passed 0.16 sec + 82/229 Test #89: test_regressions_227 ............. Passed 0.10 sec Start 100: test_shuffle_1 - 91/229 Test #97: test_rotor_2 ..................... Passed 0.24 sec + 83/229 Test #90: test_regressions_228 ............. Passed 0.09 sec Start 101: test_shuffle_2 - 92/229 Test #65: test_lssr_3 ...................... Passed 4.29 sec + 84/229 Test #91: test_regressions_240 ............. Passed 0.10 sec Start 102: test_shuffle_3 - 93/229 Test #99: test_rotor_4 ..................... Passed 0.33 sec + 85/229 Test #96: test_rotor_1 ..................... Passed 0.07 sec Start 103: test_shuffle_4 - 94/229 Test #103: test_shuffle_4 ................... Passed 0.41 sec + 86/229 Test #94: test_regressions_1794 ............ Passed 0.10 sec Start 104: test_shuffle_5 - 95/229 Test #66: test_lssr_4 ...................... Passed 4.96 sec + 87/229 Test #93: test_regressions_242 ............. Passed 0.12 sec Start 105: test_smiles_1 - 96/229 Test #102: test_shuffle_3 ................... Passed 0.84 sec + 88/229 Test #92: test_regressions_241 ............. Passed 0.14 sec Start 106: test_smiles_2 - 97/229 Test #105: test_smiles_1 .................... Passed 0.25 sec + 89/229 Test #95: test_regressions_2111 ............ Passed 0.12 sec Start 107: test_smiles_3 - 98/229 Test #104: test_shuffle_5 ................... Passed 0.77 sec + 90/229 Test #99: test_rotor_4 ..................... Passed 0.11 sec Start 108: test_spectrophore_1 - 99/229 Test #106: test_smiles_2 .................... Passed 0.30 sec + 91/229 Test #97: test_rotor_2 ..................... Passed 0.13 sec Start 109: test_spectrophore_2 -100/229 Test #100: test_shuffle_1 ................... Passed 1.57 sec + 92/229 Test #98: test_rotor_3 ..................... Passed 0.14 sec Start 110: test_spectrophore_3 -101/229 Test #107: test_smiles_3 .................... Passed 0.34 sec + 93/229 Test #105: test_smiles_1 .................... Passed 0.07 sec Start 111: test_spectrophore_4 -102/229 Test #109: test_spectrophore_2 .............. Passed 0.22 sec + 94/229 Test #106: test_smiles_2 .................... Passed 0.10 sec Start 112: test_spectrophore_5 -103/229 Test #110: test_spectrophore_3 .............. Passed 0.19 sec + 95/229 Test #109: test_spectrophore_2 .............. Passed 0.07 sec Start 113: test_squareplanar_1 -104/229 Test #113: test_squareplanar_1 .............. Passed 0.04 sec + 96/229 Test #103: test_shuffle_4 ................... Passed 0.15 sec Start 114: test_squareplanar_2 -105/229 Test #114: test_squareplanar_2 .............. Passed 0.04 sec + 97/229 Test #110: test_spectrophore_3 .............. Passed 0.08 sec Start 115: test_squareplanar_3 -106/229 Test #111: test_spectrophore_4 .............. Passed 0.22 sec + 98/229 Test #112: test_spectrophore_5 .............. Passed 0.04 sec Start 116: test_squareplanar_4 -107/229 Test #112: test_spectrophore_5 .............. Passed 0.14 sec + 99/229 Test #113: test_squareplanar_1 .............. Passed 0.04 sec Start 117: test_squareplanar_5 -108/229 Test #115: test_squareplanar_3 .............. Passed 0.04 sec +100/229 Test #107: test_smiles_3 .................... Passed 0.15 sec Start 118: test_stereo_1 -109/229 Test #116: test_squareplanar_4 .............. Passed 0.05 sec +101/229 Test #111: test_spectrophore_4 .............. Passed 0.09 sec Start 119: test_stereo_2 -110/229 Test #117: test_squareplanar_5 .............. Passed 0.05 sec +102/229 Test #114: test_squareplanar_2 .............. Passed 0.05 sec Start 120: test_stereo_3 -111/229 Test #118: test_stereo_1 .................... Passed 0.05 sec +103/229 Test #115: test_squareplanar_3 .............. Passed 0.05 sec Start 121: test_stereo_4 -112/229 Test #119: test_stereo_2 .................... Passed 0.05 sec +104/229 Test #116: test_squareplanar_4 .............. Passed 0.05 sec Start 122: test_stereo_5 -113/229 Test #120: test_stereo_3 .................... Passed 0.05 sec +105/229 Test #117: test_squareplanar_5 .............. Passed 0.06 sec Start 123: test_stereo_6 -114/229 Test #121: test_stereo_4 .................... Passed 0.05 sec +106/229 Test #118: test_stereo_1 .................... Passed 0.06 sec Start 124: test_stereoperception_1 -115/229 Test #122: test_stereo_5 .................... Passed 0.05 sec +107/229 Test #119: test_stereo_2 .................... Passed 0.08 sec Start 125: test_stereoperception_2 -116/229 Test #101: test_shuffle_2 ................... Passed 2.10 sec +108/229 Test #120: test_stereo_3 .................... Passed 0.08 sec Start 126: test_stereoperception_3 -117/229 Test #124: test_stereoperception_1 .......... Passed 0.27 sec +109/229 Test #121: test_stereo_4 .................... Passed 0.08 sec Start 127: test_stereoperception_4 -118/229 Test #125: test_stereoperception_2 .......... Passed 0.32 sec +110/229 Test #102: test_shuffle_3 ................... Passed 0.32 sec Start 128: test_tautomer_1 -119/229 Test #126: test_stereoperception_3 .......... Passed 0.24 sec +111/229 Test #104: test_shuffle_5 ................... Passed 0.31 sec Start 129: test_tautomer_2 -120/229 Test #127: test_stereoperception_4 .......... Passed 0.22 sec +112/229 Test #122: test_stereo_5 .................... Passed 0.12 sec Start 130: test_tautomer_3 -121/229 Test #128: test_tautomer_1 .................. Passed 0.26 sec +113/229 Test #124: test_stereoperception_1 .......... Passed 0.12 sec Start 131: test_tautomer_4 -122/229 Test #129: test_tautomer_2 .................. Passed 0.33 sec +114/229 Test #125: test_stereoperception_2 .......... Passed 0.11 sec Start 132: test_tautomer_5 -123/229 Test #131: test_tautomer_4 .................. Passed 0.16 sec +115/229 Test #127: test_stereoperception_4 .......... Passed 0.09 sec Start 133: test_tautomer_6 -124/229 Test #123: test_stereo_6 .................... Passed 0.99 sec +116/229 Test #126: test_stereoperception_3 .......... Passed 0.12 sec Start 134: test_tautomer_7 -125/229 Test #130: test_tautomer_3 .................. Passed 0.49 sec +117/229 Test #128: test_tautomer_1 .................. Passed 0.10 sec Start 135: test_tautomer_8 -126/229 Test #132: test_tautomer_5 .................. Passed 0.20 sec +118/229 Test #131: test_tautomer_4 .................. Passed 0.08 sec Start 136: test_tautomer_9 -127/229 Test #133: test_tautomer_6 .................. Passed 0.27 sec +119/229 Test #132: test_tautomer_5 .................. Passed 0.09 sec Start 137: test_tautomer_10 -128/229 Test #134: test_tautomer_7 .................. Passed 0.16 sec +120/229 Test #133: test_tautomer_6 .................. Passed 0.10 sec Start 138: test_tautomer_11 -129/229 Test #135: test_tautomer_8 .................. Passed 0.23 sec +121/229 Test #134: test_tautomer_7 .................. Passed 0.10 sec Start 139: test_tautomer_12 -130/229 Test #136: test_tautomer_9 .................. Passed 0.36 sec +122/229 Test #135: test_tautomer_8 .................. Passed 0.10 sec Start 140: test_tautomer_13 -131/229 Test #137: test_tautomer_10 ................. Passed 0.28 sec +123/229 Test #123: test_stereo_6 .................... Passed 0.29 sec Start 141: test_tautomer_14 -132/229 Test #138: test_tautomer_11 ................. Passed 0.31 sec +124/229 Test #129: test_tautomer_2 .................. Passed 0.20 sec Start 142: test_tautomer_15 -133/229 Test #140: test_tautomer_13 ................. Passed 0.20 sec +125/229 Test #130: test_tautomer_3 .................. Passed 0.21 sec Start 143: test_tautomer_16 -134/229 Test #139: test_tautomer_12 ................. Passed 0.27 sec +126/229 Test #136: test_tautomer_9 .................. Passed 0.13 sec Start 144: test_tautomer_17 -135/229 Test #141: test_tautomer_14 ................. Passed 0.22 sec +127/229 Test #138: test_tautomer_11 ................. Passed 0.10 sec Start 145: test_tautomer_18 -136/229 Test #142: test_tautomer_15 ................. Passed 0.21 sec +128/229 Test #137: test_tautomer_10 ................. Passed 0.14 sec Start 146: test_tautomer_19 -137/229 Test #143: test_tautomer_16 ................. Passed 0.28 sec +129/229 Test #139: test_tautomer_12 ................. Passed 0.12 sec Start 147: test_tautomer_20 -138/229 Test #144: test_tautomer_17 ................. Passed 0.27 sec +130/229 Test #140: test_tautomer_13 ................. Passed 0.11 sec Start 148: test_tautomer_21 -139/229 Test #145: test_tautomer_18 ................. Passed 0.25 sec +131/229 Test #100: test_shuffle_1 ................... Passed 0.69 sec Start 149: test_tautomer_22 -140/229 Test #146: test_tautomer_19 ................. Passed 0.25 sec +132/229 Test #143: test_tautomer_16 ................. Passed 0.11 sec Start 150: test_tautomer_23 -141/229 Test #147: test_tautomer_20 ................. Passed 0.20 sec +133/229 Test #145: test_tautomer_18 ................. Passed 0.09 sec Start 151: test_tautomer_24 -142/229 Test #148: test_tautomer_21 ................. Passed 0.24 sec +134/229 Test #141: test_tautomer_14 ................. Passed 0.15 sec Start 152: test_tautomer_25 -143/229 Test #151: test_tautomer_24 ................. Passed 0.16 sec +135/229 Test #142: test_tautomer_15 ................. Passed 0.15 sec Start 153: test_tautomer_26 -144/229 Test #149: test_tautomer_22 .................Child aborted***Exception: 0.31 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. - +136/229 Test #144: test_tautomer_17 ................. Passed 0.13 sec Start 154: test_tautomer_27 -145/229 Test #150: test_tautomer_23 ................. Passed 0.36 sec +137/229 Test #101: test_shuffle_2 ................... Passed 0.76 sec Start 155: test_tautomer_28 -146/229 Test #108: test_spectrophore_1 .............. Passed 3.00 sec +138/229 Test #146: test_tautomer_19 ................. Passed 0.14 sec Start 156: test_tetrahedral_1 -147/229 Test #152: test_tautomer_25 ................. Passed 0.32 sec +139/229 Test #147: test_tautomer_20 ................. Passed 0.13 sec Start 157: test_tetrahedral_2 -148/229 Test #153: test_tautomer_26 ................. Passed 0.30 sec +140/229 Test #148: test_tautomer_21 ................. Passed 0.13 sec Start 158: test_tetrahedral_3 -149/229 Test #154: test_tautomer_27 .................Child aborted***Exception: 0.30 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. - +141/229 Test #151: test_tautomer_24 ................. Passed 0.09 sec Start 159: test_tetrahedral_4 -150/229 Test #156: test_tetrahedral_1 ............... Passed 0.09 sec +142/229 Test #152: test_tautomer_25 ................. Passed 0.10 sec Start 160: test_tetrahedral_5 -151/229 Test #157: test_tetrahedral_2 ............... Passed 0.07 sec +143/229 Test #156: test_tetrahedral_1 ............... Passed 0.05 sec Start 161: test_tetranonplanar_1 -152/229 Test #158: test_tetrahedral_3 ............... Passed 0.06 sec +144/229 Test #157: test_tetrahedral_2 ............... Passed 0.05 sec Start 162: test_tetraplanar_1 -153/229 Test #159: test_tetrahedral_4 ............... Passed 0.07 sec +145/229 Test #158: test_tetrahedral_3 ............... Passed 0.04 sec Start 163: test_uniqueid_1 -154/229 Test #160: test_tetrahedral_5 ............... Passed 0.06 sec +146/229 Test #153: test_tautomer_26 ................. Passed 0.12 sec Start 164: test_uniqueid_2 -155/229 Test #155: test_tautomer_28 ................. Passed 0.30 sec +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 -156/229 Test #161: test_tetranonplanar_1 ............ Passed 0.09 sec +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 -157/229 Test #162: test_tetraplanar_1 ............... Passed 0.10 sec +149/229 Test #108: test_spectrophore_1 .............. Passed 0.78 sec Start 167: test_aromatest_1 -158/229 Test #163: test_uniqueid_1 .................. Passed 0.09 sec +150/229 Test #155: test_tautomer_28 ................. Passed 0.12 sec Start 168: test_atom_1 -159/229 Test #164: test_uniqueid_2 .................. Passed 0.10 sec +151/229 Test #150: test_tautomer_23 ................. Passed 0.19 sec Start 169: test_atom_2 -160/229 Test #168: test_atom_1 ...................... Passed 0.06 sec +152/229 Test #159: test_tetrahedral_4 ............... Passed 0.10 sec Start 170: test_atom_3 -161/229 Test #169: test_atom_2 ...................... Passed 0.08 sec +153/229 Test #160: test_tetrahedral_5 ............... Passed 0.09 sec Start 171: test_atom_4 -162/229 Test #170: test_atom_3 ...................... Passed 0.03 sec +154/229 Test #161: test_tetranonplanar_1 ............ Passed 0.10 sec Start 172: test_bond_1 -163/229 Test #165: test_maereader_1 ................. Passed 0.19 sec +155/229 Test #162: test_tetraplanar_1 ............... Passed 0.11 sec Start 173: test_cansmi_1 -164/229 Test #171: test_atom_4 ...................... Passed 0.06 sec +156/229 Test #163: test_uniqueid_1 .................. Passed 0.11 sec Start 174: test_charge_mmff94_1 -165/229 Test #172: test_bond_1 ...................... Passed 0.04 sec +157/229 Test #164: test_uniqueid_2 .................. Passed 0.11 sec Start 175: test_charge_gasteiger_1 -166/229 Test #167: test_aromatest_1 ................. Passed 0.27 sec +158/229 Test #165: test_maereader_1 ................. Passed 0.12 sec Start 176: test_datatest_1 -167/229 Test #166: test_maereader_2 ................. Passed 0.31 sec +159/229 Test #168: test_atom_1 ...................... Passed 0.10 sec Start 177: test_ffgaff_1 -168/229 Test #176: test_datatest_1 .................. Passed 0.04 sec +160/229 Test #169: test_atom_2 ...................... Passed 0.11 sec Start 178: test_ffghemical_1 -169/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.55 sec +161/229 Test #170: test_atom_3 ...................... Passed 0.11 sec Start 179: test_ffmmff94_1 -170/229 Test #174: test_charge_mmff94_1 ............. Passed 1.17 sec +162/229 Test #171: test_atom_4 ...................... Passed 0.11 sec Start 180: test_ffmmff94_2 -171/229 Test #173: test_cansmi_1 .................... Passed 2.95 sec +163/229 Test #172: test_bond_1 ...................... Passed 0.10 sec Start 181: test_ffmmff94_3 -172/229 Test #64: test_lssr_2 ...................... Passed 17.22 sec +164/229 Test #65: test_lssr_3 ...................... Passed 1.50 sec Start 182: test_ffmmff94_4 -173/229 Test #177: test_ffgaff_1 .................... Passed 9.88 sec +165/229 Test #166: test_maereader_2 ................. Passed 0.19 sec Start 183: test_ffmmff94_5 -174/229 Test #178: test_ffghemical_1 ................ Passed 16.49 sec +166/229 Test #167: test_aromatest_1 ................. Passed 0.20 sec Start 184: test_ffmmff94_6 -175/229 Test #184: test_ffmmff94_6 .................. Passed 0.08 sec +167/229 Test #176: test_datatest_1 .................. Passed 0.12 sec Start 185: test_ffuff_1 -176/229 Test #185: test_ffuff_1 ..................... Passed 13.61 sec +168/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.15 sec Start 186: test_formalcharge_1 -177/229 Test #186: test_formalcharge_1 .............. Passed 0.62 sec +169/229 Test #184: test_ffmmff94_6 .................. Passed 0.06 sec Start 187: test_format_1 -178/229 Test #187: test_format_1 .................... Passed 0.42 sec +170/229 Test #187: test_format_1 .................... Passed 0.12 sec Start 188: test_formula_1 -179/229 Test #188: test_formula_1 ................... Passed 0.82 sec +171/229 Test #186: test_formalcharge_1 .............. Passed 0.18 sec Start 189: test_internalcoord_1 -180/229 Test #189: test_internalcoord_1 ............. Passed 0.08 sec +172/229 Test #189: test_internalcoord_1 ............. Passed 0.04 sec Start 190: test_invalidsmarts_1 -181/229 Test #190: test_invalidsmarts_1 ............. Passed 0.10 sec +173/229 Test #190: test_invalidsmarts_1 ............. Passed 0.04 sec Start 191: test_invalidsmiles_1 -182/229 Test #191: test_invalidsmiles_1 ............. Passed 0.05 sec +174/229 Test #174: test_charge_mmff94_1 ............. Passed 0.43 sec Start 192: test_iterators_1 -183/229 Test #192: test_iterators_1 ................. Passed 0.63 sec +175/229 Test #191: test_invalidsmiles_1 ............. Passed 0.03 sec Start 193: test_logp_psa_1 -184/229 Test #193: test_logp_psa_1 .................. Passed 0.47 sec +176/229 Test #192: test_iterators_1 ................. Passed 0.13 sec Start 194: test_math_1 -185/229 Test #194: test_math_1 ...................... Passed 0.55 sec +177/229 Test #188: test_formula_1 ................... Passed 0.29 sec Start 195: test_math_2 -186/229 Test #195: test_math_2 ...................... Passed 0.31 sec +178/229 Test #193: test_logp_psa_1 .................. Passed 0.16 sec Start 196: test_math_3 -187/229 Test #196: test_math_3 ...................... Passed 0.10 sec +179/229 Test #66: test_lssr_4 ...................... Passed 2.27 sec Start 197: test_math_4 -188/229 Test #197: test_math_4 ...................... Passed 0.25 sec +180/229 Test #194: test_math_1 ...................... Passed 0.33 sec Start 198: test_mol_1 -189/229 Test #198: test_mol_1 ....................... Passed 0.56 sec +181/229 Test #195: test_math_2 ...................... Passed 0.31 sec Start 199: test_pdbreadfile_1 -190/229 Test #199: test_pdbreadfile_1 ............... Passed 0.51 sec +182/229 Test #196: test_math_3 ...................... Passed 0.31 sec Start 200: test_pdbreadfile_2 -191/229 Test #200: test_pdbreadfile_2 ............... Passed 0.54 sec +183/229 Test #197: test_math_4 ...................... Passed 0.12 sec Start 201: test_pdbreadfile_3 -192/229 Test #201: test_pdbreadfile_3 ............... Passed 0.47 sec +184/229 Test #198: test_mol_1 ....................... Passed 0.16 sec Start 202: test_pdbreadfile_4 -193/229 Test #202: test_pdbreadfile_4 ............... Passed 0.51 sec +185/229 Test #200: test_pdbreadfile_2 ............... Passed 0.16 sec Start 203: test_phmodel_1 -194/229 Test #203: test_phmodel_1 ................... Passed 0.59 sec +186/229 Test #199: test_pdbreadfile_1 ............... Passed 0.19 sec Start 204: test_residue_1 -195/229 Test #204: test_residue_1 ................... Passed 0.50 sec +187/229 Test #201: test_pdbreadfile_3 ............... Passed 0.15 sec Start 205: test_ringtest_1 -196/229 Test #205: test_ringtest_1 .................. Passed 0.74 sec +188/229 Test #202: test_pdbreadfile_4 ............... Passed 0.13 sec Start 206: test_smartstest_1 -197/229 Test #206: test_smartstest_1 ................ Passed 1.65 sec +189/229 Test #204: test_residue_1 ................... Passed 0.14 sec Start 207: test_smartsparse_1 -198/229 Test #207: test_smartsparse_1 ............... Passed 0.10 sec +190/229 Test #207: test_smartsparse_1 ............... Passed 0.02 sec Start 208: test_smilesmatch_1 -199/229 Test #208: test_smilesmatch_1 ............... Passed 6.18 sec +191/229 Test #173: test_cansmi_1 .................... Passed 1.28 sec Start 209: test_unitcell_1 -200/229 Test #209: test_unitcell_1 .................. Passed 0.06 sec +192/229 Test #203: test_phmodel_1 ................... Passed 0.25 sec Start 210: test_cmlreadfile_1 -201/229 Test #210: test_cmlreadfile_1 ............... Passed 0.43 sec +193/229 Test #209: test_unitcell_1 .................. Passed 0.08 sec Start 211: inchiSamples.sdf_Test -202/229 Test #211: inchiSamples.sdf_Test ............ Passed 2.16 sec +194/229 Test #206: test_smartstest_1 ................ Passed 0.23 sec Start 212: inchiSamplesTechMan.sdf_Test -203/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 1.04 sec +195/229 Test #205: test_ringtest_1 .................. Passed 0.30 sec Start 213: inchiSteffen_PubChem.smi_Test -204/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.80 sec +196/229 Test #210: test_cmlreadfile_1 ............... Passed 0.15 sec Start 214: pytest_babel -205/229 Test #27: test_canonstable_1 ............... Passed 78.12 sec +197/229 Test #213: inchiSteffen_PubChem.smi_Test .... Passed 0.21 sec Start 215: pytest_sym -206/229 Test #61: test_addh_1 ...................... Passed 108.14 sec +198/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.26 sec Start 216: pytest_smartssym -207/229 Test #214: pytest_babel ..................... Passed 64.71 sec +199/229 Test #185: test_ffuff_1 ..................... Passed 1.80 sec Start 217: pytest_fastsearch -208/229 Test #217: pytest_fastsearch ................ Passed 2.38 sec +200/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.66 sec Start 218: pytest_distgeom -209/229 Test #216: pytest_smartssym ................. Passed 23.56 sec +201/229 Test #217: pytest_fastsearch ................ Passed 0.55 sec Start 219: pytest_unique -210/229 Test #219: pytest_unique .................... Passed 6.56 sec +202/229 Test #177: test_ffgaff_1 .................... Passed 2.61 sec Start 220: pytest_kekule -211/229 Test #220: pytest_kekule .................... Passed 13.36 sec +203/229 Test #208: test_smilesmatch_1 ............... Passed 1.46 sec Start 221: pytest_pdbformat -212/229 Test #221: pytest_pdbformat ................. Passed 1.36 sec +204/229 Test #221: pytest_pdbformat ................. Passed 0.26 sec Start 222: pytest_RInChI -213/229 Test #222: pytest_RInChI .................... Passed 26.23 sec +205/229 Test #178: test_ffghemical_1 ................ Passed 3.37 sec Start 223: pybindtest_bindings -214/229 Test #223: pybindtest_bindings ..............***Failed Error regular expression found in output. Regex=[FAIL] 9.92 sec +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 @@ -6710,7 +6774,7 @@ Diff is 737 characters long. Set self.maxDiff to None to see it. ---------------------------------------------------------------------- -Ran 62 tests in 6.613s +Ran 62 tests in 1.319s FAILED (failures=1) @@ -6719,16 +6783,18 @@ - Start 224: pybindtest__pybel -215/229 Test #182: test_ffmmff94_4 .................. Passed 873.92 sec Start 225: pybindtest_example -216/229 Test #225: pybindtest_example ............... Passed 2.29 sec +208/229 Test #220: pytest_kekule .................... Passed 2.52 sec Start 226: pybindtest_obconv_writers -217/229 Test #180: test_ffmmff94_2 .................. Passed 883.19 sec +209/229 Test #225: pybindtest_example ............... Passed 0.38 sec Start 227: pybindtest_cdjsonformat -218/229 Test #227: pybindtest_cdjsonformat .......... Passed 1.69 sec +210/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.35 sec Start 228: pybindtest_pcjsonformat -219/229 Test #226: pybindtest_obconv_writers ........***Failed Error regular expression found in output. Regex=[FAIL] 3.47 sec +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. ====================================================================== @@ -6930,7 +6996,7 @@ 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 1.601s +Ran 141 tests in 1.198s FAILED (failures=2) @@ -6939,21 +7005,31 @@ - Start 229: pybindtest_roundtrip -220/229 Test #228: pybindtest_pcjsonformat .......... Passed 1.92 sec -221/229 Test #17: test_builder_1 ...................***Timeout 1500.04 sec +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 -222/229 Test #18: test_builder_2 ...................***Timeout 1500.08 sec +224/229 Test #18: test_builder_2 ...................***Timeout 1500.03 sec Starting filterset.sdf 56 137 135 +134 +133 -223/229 Test #179: test_ffmmff94_1 ..................***Timeout 1500.02 sec +225/229 Test #179: test_ffmmff94_1 ..................***Timeout 1499.97 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -7032,7 +7108,7 @@ 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) + 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) @@ -7136,7 +7212,7 @@ 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) + 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) @@ -7152,15 +7228,15 @@ 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) + 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) + 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) + 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) @@ -7168,9 +7244,9 @@ 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) + 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) + 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) @@ -7178,61 +7254,61 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -7299,7 +7375,7 @@ 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) + 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) @@ -7335,9 +7411,9 @@ 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) + 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) + 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 @@ -7509,7 +7585,7 @@ 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) + 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) @@ -7539,7 +7615,7 @@ 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) + 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) @@ -7561,9 +7637,9 @@ 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) + 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) + 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) @@ -7668,7 +7744,7 @@ 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) + 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) @@ -7902,17 +7978,17 @@ 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) + 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) + 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) + 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) + 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) @@ -7926,15 +8002,15 @@ 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) + 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) + 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) + 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) @@ -7942,7 +8018,7 @@ 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) + 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) @@ -7950,7 +8026,7 @@ 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) + 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) @@ -7998,7 +8074,7 @@ 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) + 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) @@ -8102,47 +8178,47 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -8158,7 +8234,7 @@ 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) + 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) @@ -8174,25 +8250,25 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -8206,7 +8282,7 @@ 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) + 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) @@ -8214,31 +8290,31 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -8246,7 +8322,7 @@ 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) + 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 @@ -8406,50 +8482,50 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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 ---------------------------------------------------------------------------------------- @@ -9073,31 +9149,31 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -9107,37 +9183,37 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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 @@ -9164,15 +9240,15 @@ 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) + 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) + 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) + 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) @@ -9212,13 +9288,13 @@ 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) + 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) + 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) @@ -9226,9 +9302,9 @@ 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) + 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) + 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) @@ -9236,7 +9312,7 @@ 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) + 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) @@ -9244,7 +9320,7 @@ 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) + 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) @@ -9252,7 +9328,7 @@ 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) + 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) @@ -9260,7 +9336,7 @@ 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) + 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) @@ -9268,7 +9344,7 @@ 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) + 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) @@ -9276,23 +9352,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -9306,17 +9382,17 @@ 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) + 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) + 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) + 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) + 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) @@ -9324,15 +9400,15 @@ 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) + 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) + 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) + 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) @@ -9348,7 +9424,7 @@ 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) + 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) @@ -9362,9 +9438,9 @@ 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) + 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) + 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) @@ -9380,7 +9456,7 @@ 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) + 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) @@ -9388,13 +9464,13 @@ 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) + 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) + 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) @@ -9404,13 +9480,13 @@ 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) + 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) + 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) @@ -9418,25 +9494,25 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -9444,7 +9520,7 @@ 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) + 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) @@ -9452,7 +9528,7 @@ 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) + 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) @@ -9461,13 +9537,941 @@ 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) - -224/229 Test #181: test_ffmmff94_3 ..................***Timeout 1500.04 sec -# Testing MMFF94 Force Field... -ok 1 # energy +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 : + 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 (%) @@ -9541,7 +10545,7 @@ 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) + 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) @@ -9661,31 +10665,31 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -9693,9 +10697,9 @@ 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) + 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) + 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) @@ -9709,17 +10713,17 @@ 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) + 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) + 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) + 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) + 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) @@ -9733,17 +10737,1461 @@ 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) + 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) + 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) + 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) @@ -9807,8 +12255,8 @@ 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) + 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) @@ -9844,9 +12292,9 @@ 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) + 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) + 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 @@ -9911,7 +12359,7 @@ 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) + 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) @@ -9919,7 +12367,7 @@ 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) + 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) @@ -9927,7 +12375,7 @@ 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) + 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 @@ -10018,13 +12466,13 @@ 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) + 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) + 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) @@ -10056,7 +12504,7 @@ 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) + 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) @@ -10131,13 +12579,13 @@ 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) + 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) + 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) @@ -10161,7 +12609,7 @@ 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) + 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) @@ -10169,7 +12617,7 @@ 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) + 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) @@ -10177,15 +12625,15 @@ 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) + 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) + 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) + 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) @@ -10411,7 +12859,7 @@ 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) + 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) @@ -10419,7 +12867,7 @@ 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) + 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) @@ -10435,7 +12883,7 @@ 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) + 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) @@ -10443,7 +12891,7 @@ 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) + 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) @@ -10451,7 +12899,7 @@ 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) + 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) @@ -10499,7 +12947,7 @@ 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) + 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) @@ -10507,7 +12955,7 @@ 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) + 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) @@ -10611,17 +13059,17 @@ 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) + 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) + 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) + 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) + 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) @@ -10629,29 +13077,29 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -10661,23 +13109,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -10685,21 +13133,21 @@ 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) + 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) + 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) + 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) + 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) @@ -10707,7 +13155,7 @@ 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) + 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) @@ -10715,39 +13163,39 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -10755,7 +13203,7 @@ 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) + 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 @@ -10916,49 +13364,49 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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 ---------------------------------------------------------------------------------------- @@ -11584,13 +14032,13 @@ 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) + 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) + 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) @@ -11598,7 +14046,7 @@ 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) + 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) @@ -11608,47 +14056,47 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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 ---------------------------------------------------------------------------------------- @@ -11673,15 +14121,15 @@ 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) + 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) + 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) + 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) @@ -11719,7 +14167,7 @@ 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) + 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) @@ -11727,9 +14175,9 @@ 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) + 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) + 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) @@ -11743,9 +14191,9 @@ 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) + 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) + 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) @@ -11753,23 +14201,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -11777,15 +14225,15 @@ 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) + 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) + 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) + 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) @@ -11793,15 +14241,15 @@ 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) + 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) + 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) + 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) @@ -11809,7 +14257,7 @@ 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) + 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) @@ -11817,7 +14265,7 @@ 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) + 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) @@ -11825,7 +14273,7 @@ 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) + 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) @@ -11833,15 +14281,15 @@ 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) + 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) + 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) + 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) @@ -11849,7 +14297,7 @@ 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) + 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) @@ -11857,7 +14305,7 @@ 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) + 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) @@ -11873,7 +14321,7 @@ 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) + 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) @@ -11889,7 +14337,7 @@ 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) + 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) @@ -11897,7 +14345,7 @@ 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) + 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) @@ -11905,23 +14353,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -11929,13 +14377,13 @@ 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) + 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) + 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) @@ -11953,7 +14401,7 @@ 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) + 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) @@ -11961,7 +14409,7 @@ 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) + 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) @@ -11977,15 +14425,15 @@ 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) + 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) + 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) + 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) @@ -11993,7 +14441,7 @@ 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) + 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) @@ -12001,7 +14449,7 @@ 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) + 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) @@ -12009,14 +14457,2341 @@ 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) + 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) -225/229 Test #183: test_ffmmff94_5 ..................***Timeout 1498.94 sec +227/229 Test #183: test_ffmmff94_5 ..................***Timeout 1500.01 sec # Testing MMFF94 Force Field... ok 1 # energy ---------------------------------------------------------------------------------------- @@ -12095,7 +16870,7 @@ 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) + 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) @@ -12199,7 +16974,7 @@ 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) + 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) @@ -12215,15 +16990,15 @@ 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) + 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) + 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) + 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) @@ -12239,63 +17014,63 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -12361,8 +17136,8 @@ 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) + 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) @@ -12398,7 +17173,7 @@ 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) + 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) @@ -12426,7 +17201,7 @@ 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) + 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) @@ -12465,7 +17240,7 @@ 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) + 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) @@ -12473,7 +17248,7 @@ 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) + 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) @@ -12481,7 +17256,7 @@ 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) + 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 @@ -12507,7 +17282,7 @@ 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) + 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) @@ -12578,7 +17353,7 @@ 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) + 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) @@ -12602,7 +17377,7 @@ 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) + 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) @@ -12626,7 +17401,7 @@ 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) + 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) @@ -12685,13 +17460,13 @@ 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) + 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) + 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) @@ -12715,7 +17490,7 @@ 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) + 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) @@ -12737,7 +17512,7 @@ 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) + 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) @@ -12965,17 +17740,17 @@ 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) + 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) + 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) + 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) + 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) @@ -12989,15 +17764,15 @@ 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) + 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) + 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) + 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) @@ -13005,15 +17780,15 @@ 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) + 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) + 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) + 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) @@ -13165,95 +17940,95 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -13261,23 +18036,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -13285,23 +18060,23 @@ 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) + 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) + 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) + 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) + 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) + 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) @@ -13309,7 +18084,7 @@ 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) + 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 @@ -13469,50 +18244,50 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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 ---------------------------------------------------------------------------------------- @@ -14136,63 +18911,63 @@ 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) + 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) @@ -14200,7 +18975,7 @@ 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) + 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 @@ -14217,7 +18992,7 @@ 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) + 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) @@ -14225,9 +19000,9 @@ 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) + 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) + 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) @@ -14235,7 +19010,7 @@ 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) + 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) @@ -14275,15 +19050,15 @@ 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) + 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) + 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) + 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) @@ -14291,7 +19066,7 @@ 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) + 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) @@ -14299,13 +19074,13 @@ 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) + 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) + 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) @@ -14323,15 +19098,15 @@ 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) + 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) + 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) + 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) @@ -14339,7 +19114,7 @@ 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) + 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) @@ -14347,13 +19122,13 @@ 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) + 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) + 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) @@ -14363,7 +19138,7 @@ 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) + 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) @@ -14371,15 +19146,15 @@ 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) + 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) + 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) + 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) @@ -14403,7 +19178,7 @@ 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) + 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) @@ -14441,9 +19216,9 @@ 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) + 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) + 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) @@ -14451,15 +19226,15 @@ 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) + 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) + 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) + 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) @@ -14467,7 +19242,7 @@ 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) + 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) @@ -14475,24 +19250,2438 @@ 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) + 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) -226/229 Test #215: pytest_sym .......................***Timeout 1500.03 sec +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 -227/229 Test #218: pytest_distgeom ..................***Timeout 1500.14 sec +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 -228/229 Test #224: pybindtest__pybel ................ Passed 1441.25 sec -229/229 Test #229: pybindtest_roundtrip ............. Passed 1049.63 sec 95% tests passed, 12 tests failed out of 229 -Total Test time (real) = 1955.68 sec +Total Test time (real) = 1504.81 sec The following tests FAILED: 17 - test_builder_1 (Timeout) @@ -14510,14 +21699,14 @@ 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 -j10 test ARGS\+=-j10 returned exit code 2 +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 -j10 install DESTDIR=/build/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + 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 @@ -14534,381 +21723,411 @@ [ 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[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 -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/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend +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/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend +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/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 -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 -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend -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/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 -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.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/chem3dformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +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_ops.dir/DependInfo.cmake --color= -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 /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 -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/CMakeFiles/plugin_charges.dir/build'. +cd /build/openbabel-3.1.1+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 -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[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_forcefields.dir/build'. +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]: 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' -[ 16%] Built target plugin_charges make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build -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[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/formats/CMakeFiles/balstformat.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]: Nothing to be done for 'src/CMakeFiles/plugin_forcefields.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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[3]: Nothing to be done for 'src/CMakeFiles/plugin_ops.dir/build'. +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/formats/CMakeFiles/thermoformat.dir/build'. +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 -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/build -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/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build 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]: Nothing to be done for 'src/formats/CMakeFiles/thermoformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 17%] Built target plugin_forcefields -[ 18%] Built target plugin_fingerprints -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.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/mdffformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend -[ 21%] Built target cacaoformat -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/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[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= -[ 20%] Built target plugin_descriptors -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/orcaformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.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/bgfformat.dir/DependInfo.cmake --color= -[ 21%] Built target balstformat -[ 23%] Built target chem3dformat -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.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/maeformat.dir/DependInfo.cmake --color= -[ 23%] Built target lpmdformat -[ 24%] Built target thermoformat -make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend -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/abinitformat.dir/DependInfo.cmake --color= -[ 27%] Built target plugin_ops 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 -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.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= -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/boxformat.dir/DependInfo.cmake --color= +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/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build +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 -f src/formats/CMakeFiles/abinitformat.dir/build.make 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/abinitformat.dir/build'. +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 -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build -[ 27%] Built target mdffformat +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/formats/CMakeFiles/APIInterface.dir/build'. +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 -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build 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[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 -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/build -[ 28%] Built target abinitformat -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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/xsfformat.dir/build'. +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/vaspformat.dir/build'. +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/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/boxformat.dir/build'. -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target pointcloudformat -[ 28%] Built target APIInterface -[ 28%] Built target orcaformat +cd /build/openbabel-3.1.1+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 -[ 29%] Built target bgfformat 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= -[ 30%] Built target maeformat +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= -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend +[ 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= -[ 30%] Built target xsfformat -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend -[ 31%] Built target vaspformat -[ 31%] Built target boxformat +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/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend +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/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.dir/depend +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 -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/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/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend -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' -cd /build/openbabel-3.1.1+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[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 -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build 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 -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.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/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build +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/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.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/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 -f src/formats/CMakeFiles/nwchemformat.dir/build.make src/formats/CMakeFiles/nwchemformat.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 -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.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/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/reportformat.dir/build'. +make[3]: Nothing to be done for 'src/formats/CMakeFiles/carformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 31%] Built target CSRformat -[ 31%] Built target copyformat -[ 31%] Built target dlpolyformat -[ 31%] Built target siestaformat -[ 31%] Built target pwscfformat -[ 32%] Built target nwchemformat -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend -[ 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/carformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend -[ 33%] Built target zindoformat -[ 34%] Built target reportformat -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 -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/smileyformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend +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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+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 -f src/formats/CMakeFiles/carformat.dir/build.make 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/carformat.dir/build'. 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[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/smileyformat.dir/build'. +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 -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.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]: Nothing to be done for 'src/formats/CMakeFiles/fchkformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target carformat -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.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/inchiformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend -[ 34%] Built target hinformat +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' -cd /build/openbabel-3.1.1+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 -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend -[ 34%] Built target gulpformat -[ 34%] Built target smileyformat +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[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 -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 -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.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/outformat.dir/DependInfo.cmake --color= make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend -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/molreport.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.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' +[ 31%] Built target dlpolyformat +[ 31%] Built target siestaformat make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend -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 +[ 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/crkformat.dir/DependInfo.cmake --color= +cd /build/openbabel-3.1.1+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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/pngformat.dir/build'. -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/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/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend 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= -[ 35%] Built target inchiformat -make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend +[ 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= -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 +[ 33%] Built target carformat 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' +cd /build/openbabel-3.1.1+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]: 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]: 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' -[ 35%] Built target pngformat +cd /build/openbabel-3.1.1+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 -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/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 -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/build 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]: 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 -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 -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/build -[ 35%] Built target fchkformat -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/shelxformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' @@ -14917,998 +22136,968 @@ 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]: 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' -[ 36%] Built target outformat -[ 36%] Built target mpqcformat -[ 36%] Built target molreport -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend -[ 36%] Built target crkformat -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.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/acrformat.dir/DependInfo.cmake --color= -[ 36%] Built target tinkerformat -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/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend -[ 37%] Built target shelxformat -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= -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/qchemformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.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 -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend -[ 38%] Built target MCDLformat -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/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend -[ 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/adfformat.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/painterformat.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/asciiformat.dir/DependInfo.cmake --color= 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/acrformat.dir/build'. +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/pdbformat.dir/build'. +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 -f src/formats/CMakeFiles/povrayformat.dir/build.make 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/povrayformat.dir/build'. +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]: 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[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 -f src/formats/CMakeFiles/gausscubeformat.dir/build.make src/formats/CMakeFiles/gausscubeformat.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]: 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 -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build -[ 39%] Built target acrformat -[ 39%] Built target pdbformat -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 -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 -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build 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 -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/asciiformat.dir/build'. +make[3]: Nothing to be done for 'src/formats/CMakeFiles/gausscubeformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target povrayformat -[ 39%] Built target freefracformat make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend -[ 40%] Built target mol2format -[ 40%] Built target qchemformat -make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.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= -[ 41%] Built target gausscubeformat +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/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend +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 -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend -[ 41%] Built target adfformat -[ 41%] Built target painterformat -[ 42%] 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/MNAformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend +[ 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/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend +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= -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend +[ 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/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend +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 -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.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/rxnformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.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/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build +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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/daltonformat.dir/build'. +cd /build/openbabel-3.1.1+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/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build +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/MNAformat.dir/build'. +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]: 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/nulformat.dir/build'. 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[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[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 -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/svgformat.dir/build'. +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 -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/gamessformat.dir/build'. 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/fhiaimsformat.dir/build'. +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[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/rxnformat.dir/build'. +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' -[ 43%] Built target daltonformat -[ 43%] Built target MNAformat -[ 43%] Built target nulformat -[ 44%] Built target pubchemjsonformat -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/textformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend -[ 45%] Built target chemkinformat -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= -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/titleformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend -[ 46%] Built target gamessformat -[ 47%] Built target smilesformat -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 -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend -[ 48%] Built target svgformat -[ 48%] Built target fhiaimsformat -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 -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' -cd /build/openbabel-3.1.1+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 -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend -[ 48%] Built target rxnformat 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/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +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' -cd /build/openbabel-3.1.1+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 -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend +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 -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.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/crystal09format.dir/DependInfo.cmake --color= +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 -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/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 -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build -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[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[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/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.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 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' -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 nulformat 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]: 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/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build -[ 48%] Built target textformat -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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/turbomoleformat.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/build +cd /build/openbabel-3.1.1+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/crystal09format.dir/build'. +make[3]: Nothing to be done for 'src/formats/CMakeFiles/confabreport.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 49%] Built target jaguarformat -[ 49%] Built target cccformat -[ 49%] Built target titleformat -[ 50%] Built target chemdoodlejsonformat -make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend +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 -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/chemtoolformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend -[ 51%] Built target confabreport 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 -[ 51%] Built target gamessukformat +[ 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/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend +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/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/depend -[ 52%] Built target crystal09format +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= -[ 53%] Built target turbomoleformat -make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 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/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/build -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 -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend +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/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend +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/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build +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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/chemtoolformat.dir/build'. +cd /build/openbabel-3.1.1+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 -[ 53%] Built target gausszmatformat -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/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/cofformat.dir/build'. +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/cacheformat.dir/build.make src/formats/CMakeFiles/cacheformat.dir/build +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 -f src/formats/CMakeFiles/chemdrawct.dir/build.make 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/chemdrawct.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/cifformat.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[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 -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build 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' -[ 53%] Built target cofformat -[ 53%] Built target chemtoolformat -[ 54%] Built target mdlformat -[ 54%] Built target chemdrawct -[ 54%] Built target cacheformat -[ 55%] Built target amberformat -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/exyzformat.dir/DependInfo.cmake --color= -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/fastaformat.dir/DependInfo.cmake --color= -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/pdbqtformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.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/fhformat.dir/DependInfo.cmake --color= +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 -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' -cd /build/openbabel-3.1.1+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= -[ 55%] Built target cssrformat -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 -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.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/dmolformat.dir/DependInfo.cmake --color= -[ 56%] Built target cifformat +cd /build/openbabel-3.1.1+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 -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend -[ 56%] Built target viewmolformat -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= -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.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/ghemicalformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.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[3]: 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[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 -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build -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]: Leaving 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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/fingerprintformat.dir/build'. -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/fingerprintformat.dir/DependInfo.cmake --color= make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/build -[ 57%] Built target exyzformat -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' +[ 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/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.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/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/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.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' -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/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build +cd /build/openbabel-3.1.1+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' -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 -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build +cd /build/openbabel-3.1.1+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' -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/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build +cd /build/openbabel-3.1.1+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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/mmodformat.dir/build'. -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target fastsearchformat -[ 59%] Built target fingerprintformat -[ 59%] Built target fastaformat -[ 60%] Built target pdbqtformat -[ 61%] Built target fhformat -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend +cd /build/openbabel-3.1.1+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= -[ 61%] Built target dmolformat -make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend -[ 61%] Built target fpsformat +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= -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +[ 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 -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.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/lmpdatformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend +[ 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/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend -[ 62%] Built target ghemicalformat -make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend +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 -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend -make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.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/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' -cd /build/openbabel-3.1.1+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[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 +cd /build/openbabel-3.1.1+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/lmpdatformat.dir/build'. +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' -[ 62%] Built target mmodformat +[ 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/acesformat.dir/build'. +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/castepformat.dir/build'. +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 -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/build -[ 62%] Built target lmpdatformat +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 -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/xyzformat.dir/build'. +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 -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/moldenformat.dir/build'. +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' -[ 62%] Built target msmsformat -[ 63%] Built target gromos96format -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend -[ 63%] Built target moldenformat -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]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -cd /build/openbabel-3.1.1+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/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend +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= -[ 64%] Built target castepformat +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/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend -[ 65%] Built target xyzformat -[ 65%] Built target mmcifformat 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= -[ 64%] Built target acesformat +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' -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build +[ 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[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/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend +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= -[ 65%] Built target cmlformat -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +[ 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= -make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend +[ 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= -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build +[ 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' -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]: 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/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 -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/build -[ 66%] Built target mpdformat +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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/opendxformat.dir/build'. +cd /build/openbabel-3.1.1+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/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/build +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[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/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 -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build -[ 67%] Built target molproformat -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/groformat.dir/build'. 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/pqrformat.dir/build'. +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 -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/chemdrawcdx.dir/build'. +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 -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build 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' -[ 68%] Built target cdxmlformat -[ 68%] Built target opendxformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend -[ 69%] Built target pcmodelformat -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 -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.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/alchemyformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend -[ 69%] Built target groformat -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= -[ 70%] Built target posformat -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.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 -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend -[ 71%] Built target pqrformat 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 -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/msiformat.dir/DependInfo.cmake --color= -make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend -[ 71%] Built target chemdrawcdx -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= -make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.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/rinchiformat.dir/DependInfo.cmake --color= -[ 71%] Built target stlformat -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend +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' -cd /build/openbabel-3.1.1+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/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build -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]: 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]: 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/PQSformat.dir/DependInfo.cmake --color= -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/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]: 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/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 -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build 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]: Leaving 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]: 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/yasaraformat.dir/build'. +make[3]: Nothing to be done for 'src/formats/CMakeFiles/rinchiformat.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 -[ 71%] Built target alchemyformat +[ 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/rinchiformat.dir/build'. +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 -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build 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' -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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/PQSformat.dir/build'. -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target unichemformat -[ 71%] Built target gaussformat -[ 72%] Built target wlnformat -[ 73%] Built target msiformat -make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend -[ 73%] Built target xedformat +[ 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= -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend -[ 73%] Built target yasaraformat +[ 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/xtcformat.dir/build.make src/formats/CMakeFiles/xtcformat.dir/depend -[ 73%] Built target PQSformat -[ 73%] Built target rinchiformat +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/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend -[ 73%] Built target rsmiformat +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 src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend +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 src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.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/cmlreactformat.dir/DependInfo.cmake --color= -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +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 -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.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 -f tools/CMakeFiles/obspectrophore.dir/build.make tools/CMakeFiles/obspectrophore.dir/depend +cd /build/openbabel-3.1.1+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 -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend 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= -make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/build +[ 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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/pubchem.dir/build'. +cd /build/openbabel-3.1.1+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' -make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/build +[ 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' -make[3]: Nothing to be done for 'src/formats/CMakeFiles/png2format.dir/build'. -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/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/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build -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/cmlreactformat.dir/build'. +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 -[ 73%] Built target aoforceformat 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' -[ 73%] Built target pubchem -[ 74%] Built target png2format -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/obtautomer.dir/DependInfo.cmake --color= -make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.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/obabel.dir/DependInfo.cmake --color= -make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.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 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/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= -[ 77%] Built target obrms -[ 77%] Built target obspectrophore -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/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' -cd /build/openbabel-3.1.1+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 tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend +make[3]: Nothing to be done for 'src/formats/CMakeFiles/cmlreactformat.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target obgrep -make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.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/obprobe.dir/DependInfo.cmake --color= +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 -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.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/obconformer.dir/build'. -make[3]: Leaving 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 -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/build -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 -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]: 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/obenergy.dir/build'. +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 -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +[ 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/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/build -[ 78%] Built target obtautomer -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 -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.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/obfitall.dir/DependInfo.cmake --color= 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= -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend +[ 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= -[ 79%] Built target obconformer -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend -[ 79%] Built target obabel -[ 79%] Built target obprobe 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= -[ 79%] Built target obenergy -[ 79%] Built target obthermo +[ 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= -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend -[ 80%] Built target obsym +[ 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/obprop.dir/build.make tools/CMakeFiles/obprop.dir/depend -[ 80%] Built target obfit -make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' +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= -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build +[ 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' -make[3]: Nothing to be done for 'tools/CMakeFiles/obgen.dir/build'. +cd /build/openbabel-3.1.1+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' -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 -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.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/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/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.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 'tools/CMakeFiles/obmm.dir/build'. +cd /build/openbabel-3.1.1+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]: 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]: 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[3]: Entering directory '/build/openbabel-3.1.1+dfsg/builddir' -make[3]: Nothing to be done for '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' -[ 81%] Built target obfitall -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.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/obrotamer.dir/DependInfo.cmake --color= -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend -[ 81%] Built target obminimize -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend -[ 82%] Built target obmm -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_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.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/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= -[ 83%] Built target obrotate -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= -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend -[ 83%] Built target obdistgen -[ 83%] Built target obprop -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend +[ 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' -cd /build/openbabel-3.1.1+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 -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend +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' -cd /build/openbabel-3.1.1+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]: 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' -cd /build/openbabel-3.1.1+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]: Nothing to be done for 'tools/CMakeFiles/obrotamer.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -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/obdistgen.dir/build'. make[3]: Leaving directory '/build/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/build 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 'tools/CMakeFiles/obrotamer.dir/build'. +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 -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 +[ 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 test/CMakeFiles/test_inchiwrite.dir/build.make test/CMakeFiles/test_inchiwrite.dir/build -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 test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build -[ 84%] Built target roundtrip -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' 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' -[ 84%] Built target obrotamer +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 -[ 98%] Built target test_runner -[ 98%] Built target test_inchiwrite -[ 99%] Built target obgui -[100%] Built target bindings_python +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 @@ -16336,30 +23525,32 @@ 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 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-6_i386.deb'. -dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_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-dev' in '../libopenbabel-dev_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 'openbabel-dbgsym' in '../openbabel-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 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_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 '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/20258 and its subdirectories -I: Current time: Wed Jun 16 17:19:58 -12 2021 -I: pbuilder-time-stamp: 1623907198 +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