Ec/pyridazine/cc-pvdz/slurm-508181.out

+ INPUT=pyridazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 60792 -ocomm=
+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
+++ cd /users/p18005/veril/tmpdir/qp2
+++ pwd -P
++ export QP_ROOT=/tmpdir/veril/qp2
++ QP_ROOT=/tmpdir/veril/qp2
++ WD=/users/p18005/veril/tmpdir/Ec/pyridazine/cc-pvdz
++ cd /tmpdir/veril/qp2/etc
++ for SCRIPT in '*.rc'
++ source 00.qp_root.rc
+++ export QP_ROOT=/tmpdir/veril/qp2
+++ QP_ROOT=/tmpdir/veril/qp2
++ for SCRIPT in '*.rc'
++ source autocomplete.rc
++++ ps -p 60792 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 60792 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ complete -F _configure_Complete configure
++ for SCRIPT in '*.rc'
++ source ezfio.rc
+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 60792 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
++ for SCRIPT in '*.rc'
++ source irpf90.rc
+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
+++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 60792 -ocomm=
++++ [[ slurm_script == \z\s\h ]]
+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
++ for SCRIPT in '*.rc'
++ source libraries.rc
+++ QP_LIB=
++ for SCRIPT in '*.rc'
++ source local.rc
++ for SCRIPT in '*.rc'
++ source ninja.rc
+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
+++ NINJA=/tmpdir/veril/qp2/bin/ninja
++ for SCRIPT in '*.rc'
++ source ocaml.rc
+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
++ for SCRIPT in '*.rc'
++ source paths.rc
+++ QP_PYTHON=
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source irpf90.rc
++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ninja.rc
++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
++++ NINJA=/tmpdir/veril/qp2/bin/ninja
+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
+++ source ocaml.rc
++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python
+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile
++++ eval 'value_1=${PYTHONPATH}'
+++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]]
++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
+++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]]
++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
+++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64
++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include
++++ eval 'value_1=${C_INCLUDE_PATH}'
+++++ value_1=/tmpdir/veril/qp2/include:
++++ [[ -z /tmpdir/veril/qp2/include: ]]
++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 60792 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
+++ source /tmpdir/veril/qp2/etc/ezfio.rc
++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
++++++ ps -p 60792 -ocomm=
+++++ [[ slurm_script == \z\s\h ]]
++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
+++ complete -F _qp_Complete qp
++ cd /users/p18005/veril/tmpdir/Ec/pyridazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh pyridazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridazine

Orbital localization

Method : Boys_er
Separation type : Sigma/pi
Max number of iterations : 1000000
cc : 1e-05
epsilon : 1.
charge : 0
Rotation pre angle : 0.001

Criterion max_angle norm_angle average_angle

Orbital lists:
Core: [1,2,3,4,5,6,]
Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,]
Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
Pi occ: [19,20,21,]
Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,41,44,45,47,48,51,53,57,58,60,61,62,63,64,65,66,67,69,70,73,75,76,77,78,79,83,84,86,87,89,91,92,93,94,95,96,97,98,99,100,101,102,103,104,]
Pi vir: [22,23,24,39,40,42,43,46,49,50,52,54,55,56,59,68,71,72,74,80,81,82,85,88,90,]

0 24.029173 0.784613 1.570134 0.002379
1 27.214944 0.784610 1.110897 0.001683
2 39.614035 0.784604 0.096154 0.000146
3 39.647370 -0.049054 0.066588 0.000101
4 39.677807 0.046895 0.005963 0.000009
5 39.677871 -0.002243 0.005049 0.000008
6 39.678050 -0.002125 0.004057 0.000006
7 39.678229 0.002118 0.002737 0.000004
8 39.678380 -0.001907 0.000464 0.000001
9 39.678380 0.000154 0.000410 0.000001
10 39.678381 -0.000154 0.000347 0.000001
11 39.678383 0.000149 0.000275 0.000000
12 39.678384 -0.000139 0.000193 0.000000
13 39.678384 -0.000136 0.000013 0.000000
14 39.678384 0.000007 0.000009 0.000000
0 10.509744 0.785320 5.494084 0.004162
1 17.467745 0.784876 4.445166 0.003368
2 19.720489 -0.784380 4.253912 0.003223
3 21.954074 0.783940 4.193702 0.003177
4 28.304312 0.783883 4.189394 0.003174
5 32.841361 0.712082 3.979259 0.003015
6 37.402441 0.711733 3.731930 0.002827
7 42.362068 -0.707645 3.571587 0.002706
8 43.918312 0.679652 3.405046 0.002580
9 45.467023 -0.674722 3.205492 0.002428
10 46.163541 0.644665 3.053374 0.002313
11 46.832758 -0.637500 2.864331 0.002170
12 48.970343 0.588818 2.906492 0.002202
13 49.986422 0.711175 2.786211 0.002111
14 51.059150 0.519071 2.834402 0.002147
15 51.622826 -0.768194 2.593693 0.001965
16 54.186269 -0.468792 2.637492 0.001998
17 55.038453 -0.719233 2.406979 0.001823
18 57.994933 0.435597 2.532923 0.001919
19 59.293054 0.624141 2.404793 0.001822
20 60.706885 0.584939 2.286451 0.001732
21 61.667202 -0.432166 2.210547 0.001675
22 62.878888 -0.408877 2.121164 0.001607
23 65.052712 0.425929 2.152007 0.001630
24 66.325593 -0.591321 1.979454 0.001500
25 67.959907 0.472321 1.877909 0.001423
26 68.259795 0.373759 1.826724 0.001384
27 70.462439 0.370104 1.828345 0.001385
28 71.565597 -0.356696 1.784444 0.001352
29 72.182707 0.335805 1.721515 0.001304
30 74.812185 0.401556 1.601698 0.001213
31 75.013323 0.307557 1.533818 0.001162
32 77.646395 0.304297 1.464259 0.001109
33 78.288558 0.298035 1.423438 0.001078
34 78.831957 0.292101 1.398467 0.001059
35 81.653188 0.299296 1.374176 0.001041
36 81.881102 -0.298180 1.312415 0.000994
37 82.579599 -0.285503 1.266758 0.000960
38 84.897802 -0.280490 1.344731 0.001019
39 85.236331 -0.464293 1.168786 0.000885
40 88.913220 -0.210693 1.123764 0.000851
41 89.829999 0.194687 1.079150 0.000818
42 92.138925 0.192183 1.044832 0.000792
43 92.393347 0.180936 1.014815 0.000769
44 94.119271 0.174529 0.982464 0.000744
45 94.866631 0.170477 0.947709 0.000718
46 95.595942 0.162653 0.928646 0.000704
47 96.978679 -0.160890 0.898503 0.000681
48 97.082554 -0.160806 0.871967 0.000661
49 97.914304 0.158494 0.856560 0.000649
50 99.445807 -0.148622 0.836962 0.000634
51 99.613007 -0.148078 0.809036 0.000613
52 100.344757 0.147164 0.778065 0.000589
53 100.557150 0.140126 0.748233 0.000567
54 101.065777 0.133695 0.726390 0.000550
55 102.267828 -0.138622 0.694064 0.000526
56 103.941634 0.132638 0.664592 0.000503
57 104.577817 0.127789 0.643379 0.000487
58 105.881267 0.120660 0.616355 0.000467
59 106.168748 -0.118497 0.592685 0.000449
60 107.002110 -0.116876 0.570508 0.000432
61 107.321714 0.103146 0.550826 0.000417
62 107.650040 -0.092528 0.538466 0.000408
63 107.698313 0.090167 0.522693 0.000396
64 107.925356 0.090044 0.508250 0.000385
65 108.226877 -0.085296 0.492773 0.000373
66 108.633760 -0.084604 0.472755 0.000358
67 108.885550 0.084518 0.462446 0.000350
68 109.182486 -0.086001 0.449607 0.000341
69 109.246700 0.080941 0.435389 0.000330
70 109.440551 -0.080258 0.421006 0.000319
71 109.472161 0.078057 0.406064 0.000308
72 109.911789 0.077436 0.389133 0.000295
73 110.137427 0.073462 0.377400 0.000286
74 110.499540 0.071790 0.361454 0.000274
75 110.944326 0.068619 0.347924 0.000264
76 111.059449 -0.068414 0.334843 0.000254
77 111.182723 -0.063493 0.326042 0.000247
78 111.290316 -0.062037 0.316534 0.000240
79 111.436930 0.059952 0.303027 0.000230
80 111.692162 0.060545 0.290542 0.000220
81 111.728092 0.058555 0.275953 0.000209
82 111.765372 0.057567 0.265885 0.000201
83 111.940156 0.055654 0.251870 0.000191
84 112.309167 0.055604 0.238899 0.000181
85 112.391240 -0.053851 0.227612 0.000172
86 112.406016 -0.053788 0.215314 0.000163
87 112.431049 0.049261 0.203813 0.000154
88 112.452693 -0.045109 0.193674 0.000147
89 112.506646 0.043174 0.183860 0.000139
90 112.523884 -0.040079 0.175236 0.000133
91 112.631670 -0.038766 0.166547 0.000126
92 112.640129 0.037324 0.157024 0.000119
93 112.655025 0.036393 0.147693 0.000112
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1673 753.007428 0.049083 1.272969 0.000200
1674 753.041015 -0.048387 1.271191 0.000199
1675 753.270932 -0.048356 1.269010 0.000199
1676 753.441999 0.048319 1.266760 0.000199
1677 753.460844 0.049618 1.264713 0.000198
1678 753.530755 0.048313 1.262967 0.000198
1679 753.710279 -0.048871 1.260416 0.000198
1680 753.755433 -0.048280 1.258824 0.000197
1681 753.958793 -0.047828 1.257624 0.000197
1682 753.959553 0.048230 1.256212 0.000197
1683 754.008129 0.047413 1.254833 0.000197
1684 754.180175 -0.047509 1.253727 0.000197
1685 754.353501 0.047243 1.251964 0.000196
1686 754.434580 -0.048171 1.250266 0.000196
1687 754.784823 -0.047233 1.248473 0.000196
1688 754.880318 0.047228 1.245903 0.000195
1689 755.094734 -0.047084 1.246254 0.000195
1690 755.110363 -0.054339 1.243660 0.000195
1691 755.113245 -0.048970 1.241644 0.000195
1692 755.418410 -0.046986 1.239753 0.000194
1693 755.447800 0.047623 1.238047 0.000194
1694 755.497340 0.047645 1.237132 0.000194
1695 755.614744 -0.047187 1.235888 0.000194
1696 755.658103 -0.046907 1.234086 0.000193
1697 755.801645 0.047388 1.232949 0.000193
1698 755.906727 0.046859 1.231161 0.000193
1699 755.911490 0.046848 1.229568 0.000193
1700 755.951198 0.047146 1.228259 0.000193
1701 755.974747 0.046754 1.226484 0.000192
1702 756.051479 0.046489 1.226179 0.000192
1703 756.251934 -0.046333 1.223130 0.000192
1704 756.417447 0.046176 1.221602 0.000191
1705 756.419703 0.046049 1.219750 0.000191
1706 756.484763 0.045880 1.216775 0.000191
1707 756.603275 -0.045826 1.215497 0.000191
1708 756.636310 -0.045806 1.213874 0.000190
1709 756.885804 0.045765 1.212585 0.000190
1710 756.920711 0.045400 1.210671 0.000190
1711 756.941094 -0.045922 1.208866 0.000189
1712 757.157664 0.045336 1.208119 0.000189
1713 757.397995 -0.045315 1.206995 0.000189
1714 757.443456 -0.045279 1.205444 0.000189
1715 757.767931 -0.045977 1.204521 0.000189
1716 757.806443 -0.045199 1.203369 0.000189
1717 757.878275 -0.045555 1.201693 0.000188
1718 757.916384 0.045131 1.200029 0.000188
1719 757.932842 -0.045077 1.198547 0.000188
1720 757.972324 0.044982 1.196711 0.000188
1721 758.000451 0.044931 1.194505 0.000187
1722 758.140432 -0.044888 1.195903 0.000187
1723 758.141199 0.067435 1.192146 0.000187
1724 758.192494 -0.045293 1.191151 0.000187
1725 758.264662 0.045722 1.190877 0.000187
1726 758.265188 -0.054319 1.188385 0.000186
1727 758.493450 -0.045908 1.187241 0.000186
1728 758.571924 -0.044850 1.186466 0.000186
1729 758.747012 0.044817 1.189563 0.000186
1730 758.747324 -0.057652 1.186875 0.000186
1731 758.757069 -0.054013 1.184486 0.000186
1732 758.824973 -0.044774 1.183110 0.000185
1733 758.997320 0.044746 1.180392 0.000185
1734 759.035472 0.044701 1.178217 0.000185
1735 759.082417 0.045074 1.179224 0.000185
1736 759.082765 -0.052017 1.176924 0.000184
1737 759.219929 0.044686 1.177479 0.000185
1738 759.331163 -0.044254 1.175399 0.000184
1739 759.425867 0.044630 1.173693 0.000184
1740 759.429804 0.043988 1.172629 0.000184
1741 759.639414 -0.043942 1.172489 0.000184
1742 759.739968 0.043871 1.171990 0.000184
1743 759.777627 0.043826 1.169740 0.000183
1744 759.884374 0.043768 1.167419 0.000183
1745 760.166698 -0.043728 1.166321 0.000183
1746 760.224014 -0.043661 1.164580 0.000183
1747 760.244382 -0.046681 1.164279 0.000182
1748 760.286065 0.045557 1.163238 0.000182
1749 760.287013 -0.045071 1.161146 0.000182
1750 760.328312 0.044581 1.159264 0.000182
1751 760.332931 0.043658 1.158337 0.000182
1752 760.333453 -0.051415 1.156108 0.000181
1753 760.424737 0.043546 1.154582 0.000181
1754 760.476256 -0.043932 1.153225 0.000181
1755 760.502111 -0.043505 1.153133 0.000181
1756 760.563457 -0.043475 1.151801 0.000181
1757 760.563718 0.043380 1.149909 0.000180
1758 760.726560 -0.044755 1.149253 0.000180
1759 760.885477 0.043266 1.146531 0.000180
1760 761.194495 -0.043244 1.145125 0.000179
1761 761.298088 -0.043741 1.144067 0.000179
1762 761.305631 -0.043108 1.141635 0.000179
1763 761.308284 0.043103 1.141014 0.000179
1764 761.459936 0.043049 1.139306 0.000179
1765 761.624360 -0.043073 1.137688 0.000178
1766 761.730950 -0.042993 1.135413 0.000178
1767 762.170587 -0.043160 1.133125 0.000178
1768 762.175942 -0.042929 1.130727 0.000177
1769 762.206484 -0.042768 1.129813 0.000177
1770 762.238150 0.043987 1.127732 0.000177
1771 762.496635 -0.042738 1.130074 0.000177
1772 762.497046 0.063782 1.126238 0.000177
1773 762.659287 0.043999 1.128706 0.000177
1774 762.659748 -0.060804 1.125669 0.000176
1775 762.768147 -0.042376 1.126270 0.000177
1776 762.772423 0.051599 1.125523 0.000176
1777 762.773641 -0.064997 1.121891 0.000176
1778 762.882378 0.043344 1.120578 0.000176
1779 762.992996 -0.042282 1.119263 0.000175
1780 763.060541 -0.042254 1.117536 0.000175
1781 763.328374 -0.042162 1.115495 0.000175
1782 763.656452 0.042139 1.114081 0.000175
1783 763.759806 -0.041699 1.112698 0.000174
1784 763.848698 0.041735 1.110760 0.000174
1785 764.100267 0.041611 1.108740 0.000174
1786 764.117134 0.041456 1.107601 0.000174
1787 764.269488 -0.041370 1.106743 0.000173
1788 764.321591 0.041362 1.105042 0.000173
1789 764.338188 0.041791 1.103363 0.000173
1790 764.412781 -0.041302 1.102947 0.000173
1791 764.413450 0.048847 1.100852 0.000173
1792 764.453186 -0.042601 1.099764 0.000172
1793 764.491530 0.041300 1.097877 0.000172
1794 764.543331 -0.041126 1.096034 0.000172
1795 764.588308 0.041090 1.094355 0.000172
1796 764.802660 0.041088 1.092780 0.000171
1797 764.904554 -0.040901 1.090880 0.000171
1798 764.987426 0.041044 1.089753 0.000171
1799 765.042032 -0.041040 1.088351 0.000171
1800 765.162129 -0.040881 1.086771 0.000170
1801 765.177909 0.040849 1.085500 0.000170
1802 765.192410 -0.041627 1.085375 0.000170
1803 765.193839 -0.047023 1.083976 0.000170
1804 765.194529 0.045167 1.082490 0.000170
1805 765.211506 0.041996 1.081098 0.000169
1806 765.260261 -0.041713 1.079379 0.000169
1807 765.292823 0.040754 1.077776 0.000169
1808 765.294897 -0.041207 1.075563 0.000169
1809 765.514104 0.040736 1.074736 0.000168
1810 765.582460 0.040735 1.073962 0.000168
1811 765.582800 -0.050860 1.071531 0.000168
1812 765.608760 0.040730 1.070773 0.000168
1813 765.742137 -0.041131 1.070135 0.000168
1814 765.898810 0.040430 1.068812 0.000168
1815 766.036201 -0.041219 1.067131 0.000167
1816 766.073486 -0.041146 1.065352 0.000167
1817 766.197315 0.040622 1.063747 0.000167
1818 766.313381 0.040284 1.062376 0.000167
1819 766.418639 -0.040257 1.060859 0.000166
1820 766.435331 -0.040234 1.059003 0.000166
1821 766.446932 0.040135 1.057848 0.000166
1822 766.463863 -0.040063 1.057142 0.000166
1823 766.676748 -0.040046 1.055247 0.000165
1824 766.700026 -0.040042 1.055793 0.000165
1825 766.700246 0.047949 1.053345 0.000165
1826 766.841991 0.039900 1.051532 0.000165
1827 766.920304 -0.039881 1.051829 0.000165
1828 766.920799 -0.047445 1.049617 0.000165
1829 766.966584 -0.039806 1.048107 0.000164
1830 767.033041 -0.039794 1.046228 0.000164
1831 767.175777 -0.039769 1.046127 0.000164
1832 767.176120 0.054014 1.043771 0.000164
1833 767.272028 -0.040096 1.043090 0.000163
1834 767.276610 -0.039579 1.047681 0.000164
1835 767.277639 -0.084919 1.040871 0.000163
1836 767.572434 -0.039938 1.038980 0.000163
1837 767.612201 -0.039506 1.037015 0.000163
1838 767.640225 0.039495 1.035072 0.000162
1839 767.806236 -0.039463 1.034169 0.000162
1840 767.946502 -0.039517 1.033075 0.000162
1841 768.110707 -0.039210 1.034724 0.000162
1842 768.111081 -0.054124 1.032219 0.000162
1843 768.279709 0.039112 1.032278 0.000162
1844 768.354638 0.039187 1.032213 0.000162
1845 768.354939 -0.047927 1.030088 0.000161
1846 768.411811 0.039110 1.028542 0.000161
1847 768.599304 -0.039055 1.026882 0.000161
1848 768.796741 0.039019 1.026929 0.000161
1849 768.796913 0.041922 1.025246 0.000161
1850 768.830703 -0.038941 1.023815 0.000160
1851 768.921032 0.038961 1.022646 0.000160
1852 769.098526 -0.038864 1.021054 0.000160
1853 769.137904 0.039560 1.021364 0.000160
1854 769.240315 0.039000 1.019640 0.000160
1855 769.273750 0.038847 1.018413 0.000160
1856 769.346166 0.039355 1.017240 0.000159
1857 769.416309 0.039318 1.015539 0.000159
1858 769.475342 0.038790 1.014395 0.000159
1859 769.633310 0.038578 1.012416 0.000159
1860 769.637488 0.039210 1.011064 0.000158
1861 769.682608 0.038552 1.009328 0.000158
1862 769.690228 0.038516 1.007795 0.000158
1863 769.695115 -0.039467 1.006164 0.000158
1864 769.756081 -0.038495 1.004494 0.000157
1865 769.916294 -0.038403 1.002655 0.000157
1866 769.922879 0.039654 1.001217 0.000157
1867 770.012857 -0.038675 1.000184 0.000157
1868 770.042637 -0.038374 0.998915 0.000157
1869 770.079394 0.038332 0.998005 0.000156
1870 770.182851 -0.038256 0.996619 0.000156
1871 770.361827 0.038060 0.994394 0.000156
1872 770.578923 -0.038052 0.993527 0.000156
1873 770.773630 0.038032 0.992421 0.000156
1874 770.826572 0.038018 0.991047 0.000155
1875 770.858683 -0.038969 0.988511 0.000155
1876 770.861198 -0.037811 0.987629 0.000155
1877 770.998489 -0.038510 0.985845 0.000155
1878 771.055347 0.037742 0.984746 0.000154
1879 771.056557 -0.037717 0.984095 0.000154
1880 771.082878 0.037658 0.982343 0.000154
1881 771.085578 0.037609 0.980980 0.000154
1882 771.135417 -0.037517 0.979374 0.000154
1883 771.185026 0.037492 0.977274 0.000153
1884 771.229624 0.037439 0.976622 0.000153
1885 771.339563 0.037330 0.975637 0.000153
1886 771.364002 -0.040454 0.973962 0.000153
1887 771.408388 -0.037259 0.971411 0.000152
1888 771.436881 -0.037222 0.969904 0.000152
1889 771.523799 0.037164 0.967938 0.000152
1890 771.599155 -0.037040 0.967466 0.000152
1891 771.626175 -0.037019 0.966092 0.000151
1892 771.674035 0.036956 0.964517 0.000151
1893 771.882392 0.037469 0.962893 0.000151
1894 771.896928 -0.036877 0.961904 0.000151
1895 772.005622 0.036854 0.960445 0.000151
1896 772.024964 0.036779 0.959515 0.000150
1897 772.137266 0.036921 0.957581 0.000150
1898 772.177653 0.038257 0.956327 0.000150
1899 772.239343 0.038123 0.954779 0.000150
1900 772.262517 0.037757 0.952805 0.000149
1901 772.266358 0.036763 0.951057 0.000149
1902 772.371371 0.037010 0.949280 0.000149
1903 772.570110 -0.036759 0.947570 0.000149
1904 772.582326 -0.036737 0.946172 0.000148
1905 772.673708 -0.036673 0.945438 0.000148
1906 772.756795 -0.036641 0.944577 0.000148
1907 772.877640 0.036564 0.943653 0.000148
1908 772.931174 -0.036496 0.942677 0.000148
1909 772.950101 -0.036604 0.944153 0.000148
1910 772.950529 -0.048395 0.941623 0.000148
1911 773.188974 0.036271 0.944735 0.000148
1912 773.189333 0.055233 0.941199 0.000148
1913 773.189675 0.039536 0.939644 0.000147
1914 773.292985 -0.035981 0.938209 0.000147
1915 773.333219 -0.035966 0.937246 0.000147
1916 773.373430 -0.035957 0.936459 0.000147
1917 773.389165 -0.036368 0.935254 0.000147
1918 773.396796 -0.035917 0.933939 0.000146
1919 773.542271 0.036099 0.932950 0.000146
1920 773.657716 0.035864 0.931899 0.000146
1921 773.850766 -0.035712 0.932894 0.000146
1922 773.851228 0.057592 0.929177 0.000146
1923 773.895454 0.035677 0.927782 0.000145
1924 773.929964 0.035479 0.926775 0.000145
1925 773.955669 0.035764 0.925277 0.000145
1926 773.979546 0.035473 0.924230 0.000145
1927 774.052468 -0.035406 0.923002 0.000145
1928 774.092455 0.037580 0.921002 0.000144
1929 774.161210 0.035397 0.920082 0.000144
1930 774.276652 -0.035392 0.920946 0.000144
1931 774.276918 0.044724 0.918932 0.000144
1932 774.349142 0.035210 0.916762 0.000144
1933 774.437387 0.035080 0.915468 0.000143
1934 774.609055 -0.035062 0.914159 0.000143
1935 774.630178 -0.034883 0.912712 0.000143
1936 774.632130 -0.038290 0.911137 0.000143
1937 774.808134 -0.034840 0.910043 0.000143
1938 774.831012 -0.034828 0.908893 0.000142
1939 774.839453 -0.034693 0.907463 0.000142
1940 774.946757 0.034629 0.906442 0.000142
1941 775.035675 0.034584 0.905204 0.000142
1942 775.067680 0.034517 0.904085 0.000142
1943 775.070884 -0.034514 0.903050 0.000142
1944 775.154099 0.034470 0.902585 0.000141
1945 775.307524 0.034455 0.901651 0.000141
1946 775.341042 0.034446 0.901055 0.000141
1947 775.366143 0.035818 0.899573 0.000141
1948 775.403751 -0.034488 0.898508 0.000141
1949 775.541498 0.034360 0.896570 0.000141
1950 775.712090 -0.034785 0.895272 0.000140
1951 775.734587 -0.034334 0.894218 0.000140
1952 775.751457 -0.034194 0.892911 0.000140
1953 775.796551 -0.034170 0.891182 0.000140
1954 775.815734 -0.035568 0.890084 0.000140
1955 775.889887 -0.034158 0.888331 0.000139
1956 775.966315 0.034157 0.886086 0.000139
1957 775.972016 0.034135 0.885928 0.000139
1958 775.972179 0.034908 0.884470 0.000139
1959 776.157950 0.034102 0.883266 0.000138
1960 776.242634 0.034100 0.881963 0.000138
1961 776.252432 -0.034123 0.880813 0.000138
1962 776.294165 -0.034402 0.879857 0.000138
1963 776.453822 0.034070 0.878918 0.000138
1964 776.480581 0.034517 0.877968 0.000138
1965 776.496313 0.035679 0.876449 0.000137
1966 776.553884 -0.034816 0.875579 0.000137
1967 776.646558 -0.034125 0.874306 0.000137
1968 776.753748 -0.034032 0.873531 0.000137
1969 776.763050 0.034008 0.873242 0.000137
1970 776.797648 0.033971 0.871705 0.000137
1971 776.961488 0.034300 0.870524 0.000136
1972 777.067764 0.033944 0.868724 0.000136
1973 777.086513 -0.033926 0.867596 0.000136
1974 777.107205 -0.033903 0.866392 0.000136
1975 777.220849 -0.033832 0.864304 0.000135
1976 777.368169 -0.033733 0.862609 0.000135
1977 777.371663 -0.033732 0.860802 0.000135
1978 777.381486 -0.033721 0.859830 0.000135
1979 777.434126 -0.033702 0.858395 0.000135
1980 777.454847 -0.034148 0.857272 0.000134
1981 777.490022 0.033683 0.856805 0.000134
1982 777.534607 0.033649 0.855582 0.000134
1983 777.643331 -0.033389 0.854543 0.000134
1984 777.655199 -0.033208 0.854048 0.000134
1985 777.656199 0.036035 0.852875 0.000134
1986 777.681434 0.033179 0.851522 0.000133
1987 777.760712 0.033134 0.850798 0.000133
1988 777.763696 -0.033355 0.850240 0.000133
1989 777.793470 0.033110 0.849185 0.000133
1990 777.949325 0.033378 0.848139 0.000133
1991 777.964014 0.033590 0.847525 0.000133
1992 777.989499 -0.033081 0.846423 0.000133
1993 778.016517 -0.033071 0.845185 0.000132
1994 778.092623 0.032933 0.843268 0.000132
1995 778.198130 0.032787 0.842144 0.000132
1996 778.252352 0.032776 0.841309 0.000132
1997 778.257359 -0.033749 0.840003 0.000132
1998 778.287234 0.032693 0.839192 0.000132
1999 778.321905 -0.033780 0.838068 0.000131
2000 778.477196 -0.033286 0.836333 0.000131
2001 778.483918 -0.033259 0.835686 0.000131
2002 778.486869 0.034589 0.833636 0.000131
2003 778.526212 -0.032670 0.832949 0.000131
2004 778.537817 0.037153 0.832300 0.000130
2005 778.555577 -0.032684 0.831089 0.000130
2006 778.571805 -0.032651 0.829235 0.000130
2007 778.587142 0.032647 0.828545 0.000130
2008 778.588752 -0.038193 0.826432 0.000130
2009 778.655260 -0.032852 0.825494 0.000129
2010 778.703129 -0.032340 0.824467 0.000129
2011 778.780122 -0.032305 0.823335 0.000129
2012 778.875917 -0.032467 0.822126 0.000129
2013 778.970813 -0.032302 0.820373 0.000129
2014 779.062891 0.032230 0.819571 0.000128
2015 779.076173 0.032044 0.817747 0.000128
2016 779.097790 -0.032017 0.816590 0.000128
2017 779.125152 0.032084 0.816065 0.000128
2018 779.163925 0.031992 0.814462 0.000128
2019 779.207896 -0.031784 0.813440 0.000127
2020 779.264573 -0.031763 0.812719 0.000127
2021 779.264941 -0.034921 0.811455 0.000127
2022 779.345461 0.031729 0.811138 0.000127
2023 779.365256 0.031556 0.810083 0.000127
2024 779.397915 -0.031486 0.808329 0.000127
2025 779.429990 -0.031684 0.807122 0.000127
2026 779.515572 0.031436 0.806370 0.000126
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6315 796.863858 -0.000010 0.000226 0.000000
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6317 796.863858 -0.000010 0.000225 0.000000
6318 796.863858 -0.000010 0.000225 0.000000
6319 796.863858 -0.000010 0.000225 0.000000
6320 796.863858 0.000010 0.000224 0.000000
6321 796.863858 0.000010 0.000224 0.000000
6322 796.863858 0.000010 0.000223 0.000000
6323 796.863858 -0.000010 0.000223 0.000000
6324 796.863858 -0.000010 0.000223 0.000000
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6327 796.863858 0.000010 0.000221 0.000000
6328 796.863858 0.000010 0.000221 0.000000
6329 796.863858 0.000010 0.000220 0.000000
6330 796.863858 -0.000010 0.000220 0.000000
6331 796.863858 0.000010 0.000220 0.000000
6332 796.863858 0.000011 0.000220 0.000000
6333 796.863858 0.000012 0.000219 0.000000
6334 796.863858 -0.000010 0.000219 0.000000
6335 796.863858 -0.000010 0.000218 0.000000
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6337 796.863858 0.000010 0.000218 0.000000
6338 796.863858 -0.000010 0.000217 0.000000

Number of molecular orbitals : 104
Number of pi orbitals :  28
Number of occupied pi orbitals :  3
Number of virtual pi orbitals :  25
Number of sigma orbitals :  76
Number of occupied sigma orbitals :  12
Number of virtual sigma orbitals :  58

All MOs before the localization Average : 13.3344386382; Median : 12.6541230051; Variance : 39.0387957439; Standard deviation : 6.24810337174
All MOs after the localization Average : 3.67511191823; Median : 2.93302285906; Variance : 5.85437401775; Standard deviation : 2.41958137242

Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =



          -- 1 -- -- 2 --   -- 3 --   -- 4 --
        1   1.66319 1.66319 0.0723815 0.0683928
        2   1.66334 1.66334 0.0683928 0.0723815
        3   6.31299  1.8119  0.099704  0.095338
        4   6.31347 1.81571 0.0959568 0.0959568
        5   1.81571 3.60207 0.0996003 0.0996003
        6    1.8119 6.31299  0.095338  0.099704
        7   7.29122 6.31347   2.20205   1.46087
        8   10.1804 6.60657   2.05256   1.46088
        9    10.951 6.69027   1.74739   1.47631
       10   12.8079 6.85675   2.04055   1.47631
       11   14.4886 7.29122   1.76106   1.58184
       12   11.8778  7.2964   2.24569   1.58186
       13   16.0107 7.64619   2.20205   1.60196
       14   10.6703 8.00622   2.24569   1.60199
       15   10.0663  8.2596   2.03934   1.61337
       16   8.00622 8.93907   2.04056    1.6134
       17   9.12942 9.12942   2.03932   1.63713
       18   6.60657 9.40774   1.74739   1.63715
       19   8.93907 9.43128   6.17081   1.74739
       20   9.82347 9.46037    6.1709   1.74739
       21    9.8882 9.56509   6.84767   1.76106
       22   9.66582 9.56556   2.42616   1.83231
       23   9.65087 9.65087   8.67126   1.83233
       24   9.46037 9.66582   5.13204   1.83415
       25   3.60207 9.73365   2.29463   1.83417
       26   6.85675 9.82347   3.40838   2.03932
       27   7.64619  9.8882   5.32096   2.03934
       28    8.2596 9.99517   2.42608   2.04055
       29   6.69027 10.0663   4.79596   2.04056
       30   14.7309 10.0927   2.29475   2.05256
       31   11.7978  10.134   3.40816   2.10445
       32   12.2169 10.1804   3.21094   2.10447
       33   14.0766 10.2462   8.88399   2.12446
       34   12.6327 10.2648   3.21088   2.12446
       35   12.7696 10.6335   3.19746   2.12651
       36   9.56509  10.649   3.44079   2.14836
       37   10.7729 10.6703   5.32085   2.16423
       38   13.1353 10.7729   8.67109   2.16432
       39   9.43128 10.8655   4.79585    2.1895
       40    10.134 10.8886   3.19749   2.18951
       41   10.2462  10.951   1.83415   2.20205
       42   12.0096 11.2391   8.88384   2.20205
       43   12.8917  11.404   1.83417   2.20228
       44   12.6695 11.7978   1.83231   2.20229
       45   13.3535 11.8778    3.4405   2.24569
       46   10.0927 12.0096   1.83233   2.24569
       47   10.8886 12.1521   2.12446   2.29463
       48    7.2964 12.2169   7.64315   2.29475
       49   9.99517 12.4152   2.16423   2.42608
       50   9.56556 12.6247   4.25643   2.42616
       51   9.73365 12.6327   1.61337   2.92932
       52   10.6335 12.6387   1.47631   2.92933
       53   10.8655 12.6695   2.93677   2.93671
       54   12.7698 12.6866   1.47631   2.93677
       55   12.6247 12.7435   1.46087   2.94052
       56   13.1479 12.7696    1.6134   2.94052
       57   16.0734 12.7698    4.2564   2.97639
       58   14.1877 12.8079   4.22006    2.9764
       59   13.3838 12.8552   8.36163   3.19746
       60   12.6387 12.8917   7.10418   3.19749
       61   12.8552 13.1353   6.79118   3.21088
       62    16.051 13.1479   1.46088   3.21094
       63    10.649 13.3535   2.92933   3.40816
       64   12.6866 13.3838   7.64304   3.40838
       65   12.7435 13.4261   2.20229    3.4405
       66   13.5568 13.5568   5.47646   3.44079
       67   13.4261 14.0323   2.12446   4.21994
       68   9.40774 14.0583   1.63713   4.22006
       69   12.4152 14.0618   6.71042    4.2564
       70   16.6246 14.0766   6.71044   4.25643
       71   14.8606 14.1195   2.97639   4.37014
       72   11.2391 14.1877   1.58184   4.37031
       73   14.0323 14.3696   2.12651   4.79585
       74   16.5221 14.4886   4.21994   4.79596
       75   14.1195 14.6857    4.9567   4.95665
       76   10.2648 14.7309    8.3617    4.9567
       77   12.1521 14.8606   2.94052   5.13204
       78   14.0618 15.0965   2.10445   5.32085
       79   14.3696 15.1405    2.9764   5.32096
       80   14.0583 16.0107   2.93671   5.47643
       81    11.404 16.0503   4.37031   5.47646
       82   19.1741  16.051   5.47643   6.17081
       83   17.9216 16.0734   4.95665    6.1709
       84   15.1405 16.5221   2.18951   6.71042
       85   18.8903 16.6246   4.37014   6.71044
       86   14.6857 17.1879   2.92932   6.79118
       87   15.0965 17.3153   2.20228   6.79118
       88   19.1978 17.9216   1.60199   6.84767
       89   21.1326 18.3945   6.79118   7.10418
       90   16.0503 18.8903   1.58186   7.10418
       91   20.9439 19.1741   1.63715   7.14748
       92   17.1879 19.1978   2.14836   7.14749
       93   22.0001 19.8313   7.10418   7.64304
       94   17.3153 20.9439   2.16432   7.64315
       95   18.3945 21.1326   2.10447    8.0088
       96   23.9134 22.0001   7.14749   8.00888
       97   25.4547 23.2642   7.14748   8.05748
       98   27.6918 23.7762   2.94052   8.05753
       99   36.4107 23.9134   8.00888   8.36163
      100   19.8313 25.4547   8.05753    8.3617
      101   23.2642 27.6918   8.05748   8.67109
      102   36.1644 35.1638    8.0088   8.67126
      103   35.1638 36.1644   1.60196   8.88384
      104   23.7762 36.4107    2.1895   8.88399


Occupied orbitals :  Number of molecular orbitals : 15
Occupied orbitals before localization Average : 10.4491467046; Median : 10.0662587805; Variance : 6.48619209525; Standard deviation : 2.54680036423
Occupied orbitals after localization Average : 2.90353732074; Median : 2.05255869918; Variance : 3.31732574505; Standard deviation : 1.82135272395


Core orbitals :  Number of molecular orbitals : 6
Core orbitalses before localization :  Average : 11.2661580603; Median : 11.4144115169; Variance : 6.04275743074; Standard deviation : 2.4582020728
Core orbitals after localization :  Average : 2.00821785974; Median : 2.04655665136; Variance : 0.0452191879933; Standard deviation : 0.212648037831


Valence orbitals :  Number of molecular orbitals : 9
Valence orbitals before localization :  Average : 9.90447246738; Median : 9.82346854735; Variance : 6.73972832815; Standard deviation : 2.59609867458
Valence rbitals after localization :  Average : 3.5004169614; Median : 2.2020540815; Variance : 4.77506188978; Standard deviation : 2.18519149957


Virtual orbitals :  Number of molecular orbitals : 89
Virtual orbitals before localization :  Average : 13.8207237956; Median : 12.7697625332; Variance : 43.0030626082; Standard deviation : 6.55767204183
Virtual orbitals after localization :  Average : 3.80515258073; Median : 2.97639269231; Variance : 6.20594331736; Standard deviation : 2.49117308057

+ qp set_file pyridazine.localized
+ case $1 in
+ [[ -d pyridazine.localized ]]
+ ezfio set_file pyridazine.localized
+ case $1 in
+ shift
+ _ezfio_set_file pyridazine.localized
+ _require_first_argument pyridazine.localized
+ [[ -z pyridazine.localized ]]
+ return 0
+ [[ ! -d pyridazine.localized ]]
+ export EZFIO_FILE=pyridazine.localized
+ EZFIO_FILE=pyridazine.localized
+ _ezfio_info 'Set file pyridazine.localized'
+ :
+ return 0
+ qp set determinants n_states 1
+ case $1 in
+ ezfio set determinants n_states 1
+ case $1 in
+ shift
+ _ezfio_set determinants n_states 1
+ _require_ezfio_file
+ [[ -z pyridazine.localized ]]
+ [[ ! -d pyridazine.localized ]]
+ _require_first_argument determinants n_states 1
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_states 1
+ [[ -z n_states ]]
+ [[ -z 1 ]]
+ echo 1
+ _ezfio_py set determinants n_states
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states
+ return 0
+ qp set determinants read_wf False
+ case $1 in
+ ezfio set determinants read_wf False
+ case $1 in
+ shift
+ _ezfio_set determinants read_wf False
+ _require_ezfio_file
+ [[ -z pyridazine.localized ]]
+ [[ ! -d pyridazine.localized ]]
+ _require_first_argument determinants read_wf False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf False
+ [[ -z read_wf ]]
+ [[ -z False ]]
+ _ezfio_py set determinants read_wf
+ echo False
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf
+ return 0
+ qp set determinants s2_eig False
+ case $1 in
+ ezfio set determinants s2_eig False
+ case $1 in
+ shift
+ _ezfio_set determinants s2_eig False
+ _require_ezfio_file
+ [[ -z pyridazine.localized ]]
+ [[ ! -d pyridazine.localized ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants s2_eig
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig
+ return 0
+ qp set determinants n_det_max 1e8
+ case $1 in
+ ezfio set determinants n_det_max 1e8
+ case $1 in
+ shift
+ _ezfio_set determinants n_det_max 1e8
+ _require_ezfio_file
+ [[ -z pyridazine.localized ]]
+ [[ ! -d pyridazine.localized ]]
+ _require_first_argument determinants n_det_max 1e8
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants n_det_max 1e8
+ [[ -z n_det_max ]]
+ [[ -z 1e8 ]]
+ echo 1e8
+ _ezfio_py set determinants n_det_max
+ python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max
+ return 0
+ qp run fci
+ case $1 in
+ which qp_run
+ [[ 0 -eq 0 ]]
+ COMMAND='qp_$@'
+ eval 'qp_$@' pyridazine.localized
++ qp_run fci pyridazine.localized
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