Ec/pyridine/cc-pvdz/slurm-508621.out

+ INPUT=pyridine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 53467 -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/pyridine/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 53467 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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 53467 -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/pyridine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh pyridine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyridine

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: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,]
Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
Pi occ: [19,20,21,]
Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,40,43,44,46,48,51,52,57,58,60,61,62,63,64,65,66,67,68,71,72,75,76,77,78,79,80,84,85,87,88,90,92,93,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,]
Pi vir: [22,23,24,39,41,42,45,47,49,50,53,54,55,56,59,69,70,73,74,81,82,83,86,89,91,94,]

0 30.166775 0.784608 1.112038 0.001612
1 40.310854 0.784595 0.079304 0.000115
2 40.328214 -0.035494 0.061434 0.000089
3 40.344503 0.034409 0.037578 0.000054
4 40.349287 -0.018611 0.026822 0.000039
5 40.354049 -0.018556 0.005542 0.000008
6 40.354354 -0.002405 0.004376 0.000006
7 40.354506 -0.001931 0.003421 0.000005
8 40.354534 -0.001475 0.002711 0.000004
9 40.354602 -0.001283 0.002014 0.000003
10 40.354672 -0.001116 0.001252 0.000002
11 40.354689 0.000644 0.000858 0.000001
12 40.354693 0.000338 0.000713 0.000001
13 40.354699 -0.000326 0.000544 0.000001
14 40.354700 0.000309 0.000325 0.000000
15 40.354702 -0.000219 0.000101 0.000000
16 40.354702 -0.000055 0.000065 0.000000
17 40.354702 0.000040 0.000031 0.000000
18 40.354702 -0.000022 0.000003 0.000000
19 40.354702 0.000002 0.000002 0.000000
0 5.821145 -0.785100 6.085399 0.004410
1 8.946591 0.784613 6.153455 0.004459
2 12.378606 0.785252 5.676366 0.004113
3 13.735326 -0.784855 5.602069 0.004059
4 26.716175 0.784545 4.554012 0.003300
5 28.057345 -0.784446 4.617365 0.003346
6 29.743300 0.784903 4.192570 0.003038
7 31.685406 0.784719 4.050459 0.002935
8 32.925291 0.784620 4.168583 0.003021
9 32.936094 0.750117 4.115638 0.002982
10 36.076988 -0.731381 4.152194 0.003009
11 43.117313 -0.767026 3.949407 0.002862
12 44.823701 -0.753953 3.656780 0.002650
13 50.294332 -0.746826 3.285042 0.002380
14 53.403809 -0.727685 3.073856 0.002227
15 60.435643 -0.765054 2.834868 0.002054
16 62.258439 0.749859 2.439864 0.001768
17 65.891379 -0.723194 2.337686 0.001694
18 74.428964 0.599653 2.131339 0.001544
19 77.222797 0.543907 2.207848 0.001600
20 78.361735 0.724373 2.036472 0.001476
21 80.818102 0.565437 1.940231 0.001406
22 84.263710 0.362106 1.846263 0.001338
23 84.974003 0.395649 1.751730 0.001269
24 88.137500 0.334951 1.671809 0.001211
25 90.240496 -0.326729 1.602777 0.001161
26 92.088449 0.326335 1.540224 0.001116
27 93.095563 -0.318031 1.529548 0.001108
28 94.178226 -0.349780 1.441716 0.001045
29 94.891823 0.275314 1.390614 0.001008
30 95.901538 -0.325856 1.316146 0.000954
31 97.330609 0.244246 1.314480 0.000953
32 98.006376 0.270112 1.276083 0.000925
33 98.649689 0.233757 1.240439 0.000899
34 99.054342 -0.255171 1.197448 0.000868
35 99.573784 -0.268491 1.163156 0.000843
36 100.975184 -0.238395 1.149560 0.000833
37 101.439514 -0.223848 1.106975 0.000802
38 101.656061 0.220199 1.055021 0.000765
39 101.970484 -0.219313 1.003965 0.000728
40 102.423382 -0.207834 0.968895 0.000702
41 105.585634 -0.205344 0.935035 0.000678
42 105.993217 0.209303 0.884888 0.000641
43 106.136637 -0.184622 0.843733 0.000611
44 107.079692 0.177416 0.801879 0.000581
45 107.309277 0.171934 0.761293 0.000552
46 109.865397 -0.174142 0.716439 0.000519
47 110.801122 0.168166 0.672817 0.000488
48 111.479290 0.163545 0.626518 0.000454
49 111.984966 -0.114780 0.613227 0.000444
50 112.508080 0.114171 0.588197 0.000426
51 112.900529 0.112969 0.570414 0.000413
52 113.408647 -0.112712 0.544668 0.000395
53 113.699663 -0.106803 0.526765 0.000382
54 114.469442 -0.105050 0.507394 0.000368
55 115.103175 -0.097482 0.483568 0.000350
56 115.713071 -0.094502 0.467608 0.000339
57 116.023938 0.086678 0.450489 0.000326
58 116.295186 0.084688 0.434335 0.000315
59 116.564649 -0.084179 0.422060 0.000306
60 117.005224 0.077450 0.407162 0.000295
61 117.190859 -0.076886 0.393137 0.000285
62 117.362552 0.076793 0.378020 0.000274
63 117.552206 0.077857 0.362248 0.000262
64 117.763776 -0.070332 0.348835 0.000253
65 118.018170 -0.060509 0.337596 0.000245
66 118.052517 0.057923 0.327787 0.000238
67 118.209353 -0.061455 0.316002 0.000229
68 118.337908 0.056071 0.307706 0.000223
69 118.693244 0.053691 0.298727 0.000216
70 118.778378 0.051807 0.288673 0.000209
71 118.804328 -0.051520 0.281478 0.000204
72 118.836166 0.055121 0.271064 0.000196
73 118.915335 0.049860 0.260815 0.000189
74 119.014597 -0.049704 0.249638 0.000181
75 119.039119 0.048828 0.239824 0.000174
76 119.063862 0.047425 0.228206 0.000165
77 119.085338 0.046300 0.217664 0.000158
78 119.138953 -0.046094 0.208967 0.000151
79 119.161704 0.044889 0.198692 0.000144
80 119.404121 -0.044231 0.188380 0.000137
81 119.495996 0.039422 0.180188 0.000131
82 119.561237 0.038592 0.172000 0.000125
83 119.706543 0.038917 0.163038 0.000118
84 119.722669 -0.039035 0.152263 0.000110
85 119.758975 -0.037642 0.143651 0.000104
86 119.868305 -0.034961 0.134739 0.000098
87 119.980620 -0.034125 0.125582 0.000091
88 120.015791 -0.032692 0.117783 0.000085
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1687 795.118062 0.075706 2.046134 0.000287
1688 795.118999 0.096598 2.041678 0.000286
1689 795.133713 -0.076194 2.038149 0.000286
1690 795.170731 0.074966 2.036510 0.000286
1691 795.615406 0.074780 2.032485 0.000285
1692 795.708899 -0.074649 2.029967 0.000285
1693 795.955174 0.074496 2.027110 0.000284
1694 796.080796 -0.075135 2.023208 0.000284
1695 796.111621 0.075120 2.020110 0.000283
1696 797.069177 0.074218 2.019373 0.000283
1697 797.119210 -0.073932 2.016715 0.000283
1698 797.326118 -0.073677 2.014083 0.000282
1699 797.482147 0.076929 2.009570 0.000282
1700 798.185424 0.073642 2.012665 0.000282
1701 798.187581 0.101240 2.008615 0.000282
1702 798.200454 -0.079507 2.005816 0.000281
1703 799.508357 -0.075762 2.011431 0.000282
1704 799.513707 0.140033 2.002027 0.000281
1705 799.568394 0.073617 1.999149 0.000280
1706 799.724207 0.073411 1.996373 0.000280
1707 799.872297 0.073359 1.996536 0.000280
1708 799.919021 0.074755 1.994471 0.000280
1709 800.652550 -0.073333 1.991655 0.000279
1710 800.947698 0.072880 1.988565 0.000279
1711 801.238385 0.074780 1.984000 0.000278
1712 801.247581 0.084449 1.980062 0.000278
1713 801.911900 0.073076 1.980037 0.000278
1714 801.923221 0.072865 1.975702 0.000277
1715 802.313923 -0.072735 1.972644 0.000277
1716 802.340109 -0.072721 1.971404 0.000276
1717 802.356066 0.079024 1.969658 0.000276
1718 802.468113 -0.073119 1.967327 0.000276
1719 803.534310 0.072691 1.966420 0.000276
1720 803.585487 0.084681 1.962938 0.000275
1721 803.630898 -0.071973 1.959649 0.000275
1722 803.675373 0.073584 1.955993 0.000274
1723 803.910341 0.074902 1.954811 0.000274
1724 803.986643 -0.075602 1.949873 0.000273
1725 804.868162 -0.073052 1.974231 0.000277
1726 804.872028 0.180750 1.958172 0.000275
1727 804.874640 -0.137811 1.948883 0.000273
1728 805.023380 -0.075719 1.950071 0.000274
1729 805.024432 0.085091 1.946927 0.000273
1730 805.049896 0.082879 1.943522 0.000273
1731 805.374307 -0.076006 1.945796 0.000273
1732 805.376080 -0.102204 1.940011 0.000272
1733 805.544131 -0.071823 1.938452 0.000272
1734 805.681772 -0.071750 1.935781 0.000271
1735 806.553965 0.071310 1.936415 0.000272
1736 806.557017 0.101839 1.931226 0.000271
1737 806.765494 0.071085 1.929040 0.000271
1738 807.039890 -0.070899 1.926930 0.000270
1739 807.357790 -0.070785 1.925365 0.000270
1740 807.374773 0.074749 1.921629 0.000270
1741 807.726163 0.070299 1.920730 0.000269
1742 807.975381 -0.070261 1.919665 0.000269
1743 808.191157 0.071595 1.917828 0.000269
1744 808.206820 0.078500 1.914180 0.000268
1745 808.304666 -0.070190 1.911488 0.000268
1746 808.538938 -0.070149 1.910560 0.000268
1747 808.539806 0.087934 1.906445 0.000267
1748 808.702233 0.071345 1.906080 0.000267
1749 808.718741 0.072597 1.904568 0.000267
1750 810.149406 -0.070132 1.900498 0.000267
1751 810.427876 0.070807 1.899272 0.000266
1752 810.618604 0.070013 1.899268 0.000266
1753 810.887856 -0.069770 1.897675 0.000266
1754 810.916913 0.069740 1.895983 0.000266
1755 811.165643 -0.069676 1.894940 0.000266
1756 811.572296 0.069664 1.893601 0.000266
1757 811.793333 0.069490 1.892313 0.000265
1758 811.932742 0.069508 1.889899 0.000265
1759 812.192307 -0.068917 1.890543 0.000265
1760 812.234107 -0.075798 1.887958 0.000265
1761 812.606780 -0.068890 1.885449 0.000264
1762 813.033265 0.069885 1.881062 0.000264
1763 813.074200 0.070080 1.878488 0.000263
1764 813.150690 -0.068849 1.877737 0.000263
1765 813.193123 -0.068848 1.874775 0.000263
1766 813.270701 0.068819 1.872357 0.000263
1767 813.542056 -0.068476 1.873495 0.000263
1768 813.542582 -0.085112 1.869729 0.000262
1769 813.864672 -0.068305 1.867003 0.000262
1770 813.944149 -0.070717 1.864279 0.000261
1771 814.155294 0.067945 1.859793 0.000261
1772 814.327821 0.068496 1.858400 0.000261
1773 814.698455 -0.067913 1.859372 0.000261
1774 814.699244 0.076502 1.856086 0.000260
1775 814.720996 0.076969 1.852523 0.000260
1776 815.018131 -0.069840 1.855062 0.000260
1777 815.019165 0.093151 1.850193 0.000259
1778 815.412046 -0.067724 1.847965 0.000259
1779 815.502312 0.067530 1.846589 0.000259
1780 815.646825 -0.067293 1.844163 0.000259
1781 815.857149 -0.067212 1.841322 0.000258
1782 815.899010 0.074828 1.840991 0.000258
1783 815.899928 0.067617 1.838397 0.000258
1784 816.520242 -0.066963 1.837866 0.000258
1785 816.534191 0.067890 1.843276 0.000259
1786 816.537661 0.122546 1.835028 0.000257
1787 816.750518 0.068363 1.831922 0.000257
1788 816.796514 0.069538 1.830031 0.000257
1789 817.265551 -0.067266 1.834177 0.000257
1790 817.290423 -0.087218 1.829161 0.000257
1791 817.292219 0.084640 1.825327 0.000256
1792 817.321483 -0.068917 1.823585 0.000256
1793 817.767995 -0.068099 1.824377 0.000256
1794 818.384368 -0.067986 1.821822 0.000256
1795 818.385580 0.067926 1.819517 0.000255
1796 818.868285 -0.066704 1.816362 0.000255
1797 819.072994 -0.066486 1.815969 0.000255
1798 819.213662 -0.066355 1.814241 0.000254
1799 819.437326 -0.067390 1.813801 0.000254
1800 819.974953 0.065961 1.814509 0.000254
1801 819.988721 -0.077607 1.810615 0.000254
1802 819.989900 0.067754 1.807971 0.000254
1803 820.115307 0.065614 1.804757 0.000253
1804 820.116088 -0.065437 1.802284 0.000253
1805 820.659096 -0.065417 1.799833 0.000252
1806 820.698141 0.066929 1.798160 0.000252
1807 821.081100 0.065472 1.796157 0.000252
1808 821.153787 0.065116 1.793693 0.000252
1809 821.161335 -0.071302 1.791129 0.000251
1810 821.194427 -0.068610 1.787520 0.000251
1811 821.306797 0.066759 1.785272 0.000250
1812 821.312303 0.066838 1.782628 0.000250
1813 821.327156 -0.064954 1.779592 0.000250
1814 821.512742 0.064934 1.777955 0.000249
1815 821.548505 -0.064793 1.776264 0.000249
1816 822.102784 -0.066979 1.774771 0.000249
1817 822.185459 -0.068984 1.770797 0.000248
1818 822.801231 -0.064610 1.767490 0.000248
1819 823.394427 -0.064604 1.765939 0.000248
1820 823.398603 0.069435 1.763388 0.000247
1821 824.107662 0.064297 1.760590 0.000247
1822 824.563629 -0.065183 1.759706 0.000247
1823 824.696857 0.064634 1.758248 0.000247
1824 824.700836 0.064289 1.755426 0.000246
1825 824.732603 0.064095 1.753904 0.000246
1826 824.980352 -0.063923 1.751305 0.000246
1827 824.985708 0.064814 1.749071 0.000245
1828 825.287351 0.064729 1.748538 0.000245
1829 825.590138 -0.063827 1.749380 0.000245
1830 825.627266 -0.063814 1.747252 0.000245
1831 825.695464 -0.069106 1.745516 0.000245
1832 825.704224 -0.063614 1.743035 0.000244
1833 826.003467 0.063612 1.742871 0.000244
1834 826.551593 -0.063254 1.741848 0.000244
1835 826.552465 -0.067217 1.739347 0.000244
1836 826.861959 0.063189 1.738219 0.000244
1837 826.864271 -0.064432 1.736168 0.000244
1838 827.179614 -0.065216 1.737268 0.000244
1839 827.179872 0.065790 1.734913 0.000243
1840 827.436961 -0.066370 1.732916 0.000243
1841 827.541776 0.065813 1.728887 0.000242
1842 827.670428 -0.063218 1.728600 0.000242
1843 827.673015 -0.063456 1.726013 0.000242
1844 828.034479 -0.063017 1.727764 0.000242
1845 828.035931 0.092871 1.723205 0.000242
1846 828.110584 0.062762 1.720105 0.000241
1847 828.228930 -0.062667 1.718926 0.000241
1848 828.528349 0.062626 1.716923 0.000241
1849 828.539776 -0.068838 1.731652 0.000243
1850 828.541986 -0.175716 1.713721 0.000240
1851 828.966535 0.062543 1.710515 0.000240
1852 829.153609 -0.061833 1.707515 0.000239
1853 829.403239 0.061546 1.706712 0.000239
1854 830.045145 -0.061468 1.709021 0.000240
1855 830.046886 0.097718 1.703633 0.000239
1856 830.532364 0.062044 1.712965 0.000240
1857 830.534933 0.129348 1.703024 0.000239
1858 831.287077 -0.061766 1.701067 0.000239
1859 831.440486 0.061360 1.701848 0.000239
1860 831.442047 -0.081603 1.697796 0.000238
1861 831.561318 0.062383 1.696677 0.000238
1862 832.082312 0.063095 1.697593 0.000238
1863 832.129108 0.071965 1.696360 0.000238
1864 832.134417 0.074077 1.695080 0.000238
1865 832.177147 0.064540 1.694588 0.000238
1866 832.184608 0.069965 1.692018 0.000237
1867 832.201208 0.064483 1.690363 0.000237
1868 832.249607 0.061643 1.688791 0.000237
1869 832.303476 0.061401 1.686529 0.000237
1870 832.493776 0.062071 1.685176 0.000236
1871 832.535145 0.065439 1.683220 0.000236
1872 832.546266 0.065720 1.680549 0.000236
1873 832.559453 -0.061346 1.677509 0.000235
1874 832.670770 -0.061142 1.675962 0.000235
1875 832.671169 -0.060926 1.673725 0.000235
1876 832.747394 -0.062728 1.671716 0.000234
1877 832.774267 0.062934 1.672159 0.000235
1878 832.774976 -0.064679 1.670060 0.000234
1879 833.240928 -0.060566 1.665128 0.000234
1880 834.095077 -0.060526 1.664100 0.000233
1881 834.239175 0.060293 1.664330 0.000233
1882 834.242565 -0.068138 1.662470 0.000233
1883 834.273882 0.060230 1.660418 0.000233
1884 834.360753 0.062725 1.659013 0.000233
1885 834.400197 -0.060332 1.659066 0.000233
1886 834.565120 -0.061226 1.660565 0.000233
1887 834.567269 0.090899 1.656320 0.000232
1888 834.570145 0.061247 1.653493 0.000232
1889 834.573403 0.059834 1.651312 0.000232
1890 834.724249 -0.059650 1.651619 0.000232
1891 835.529889 0.059638 1.655492 0.000232
1892 835.530637 -0.083576 1.650591 0.000231
1893 835.539796 -0.063276 1.648341 0.000231
1894 835.719637 -0.059718 1.647584 0.000231
1895 835.818458 -0.060778 1.646587 0.000231
1896 835.974408 -0.060453 1.644318 0.000231
1897 836.140918 0.059562 1.644911 0.000231
1898 836.141726 0.072825 1.641663 0.000230
1899 836.464549 0.059284 1.639092 0.000230
1900 836.879610 -0.059202 1.862032 0.000261
1901 836.888672 -0.625745 1.642701 0.000230
1902 836.899214 0.073638 1.655786 0.000232
1903 836.902171 -0.160974 1.639360 0.000230
1904 837.247545 0.068459 1.640351 0.000230
1905 837.248266 -0.082270 1.635861 0.000229
1906 837.311507 0.060853 1.635436 0.000229
1907 837.435851 0.059082 1.634540 0.000229
1908 837.752819 -0.059073 1.677622 0.000235
1909 837.755797 0.272863 1.632866 0.000229
1910 837.965252 -0.058958 1.630738 0.000229
1911 838.100085 0.062765 1.628137 0.000228
1912 838.784232 -0.058941 1.624905 0.000228
1913 839.060426 -0.058682 1.622456 0.000228
1914 839.146278 -0.059574 1.622352 0.000228
1915 839.158607 0.072921 1.620156 0.000227
1916 839.174142 0.066485 1.616912 0.000227
1917 839.209544 -0.059209 1.615400 0.000227
1918 839.363652 0.059231 1.614895 0.000226
1919 839.367712 0.059557 1.611876 0.000226
1920 839.503721 0.058659 1.609957 0.000226
1921 839.991139 0.058531 1.605857 0.000225
1922 840.442926 -0.058192 1.604685 0.000225
1923 840.557850 0.058085 1.602323 0.000225
1924 840.720644 -0.057797 1.600369 0.000224
1925 841.199683 0.057180 1.598391 0.000224
1926 841.646932 -0.057100 1.596817 0.000224
1927 841.744780 -0.056990 1.595202 0.000224
1928 841.855977 -0.057415 1.594562 0.000224
1929 841.856669 -0.060611 1.592199 0.000223
1930 842.056758 -0.056838 1.591463 0.000223
1931 842.335768 0.056823 1.587612 0.000223
1932 842.454190 0.056778 1.584559 0.000222
1933 842.604958 -0.057505 1.584061 0.000222
1934 842.651172 0.057791 1.581438 0.000222
1935 842.772176 -0.056487 1.579942 0.000222
1936 843.056400 -0.056325 1.581109 0.000222
1937 843.057107 -0.065417 1.578439 0.000221
1938 843.351267 0.058427 1.578233 0.000221
1939 843.352010 0.064095 1.575697 0.000221
1940 843.604037 -0.057447 1.573883 0.000221
1941 844.081189 0.056988 1.578903 0.000221
1942 844.083012 0.099896 1.572545 0.000221
1943 844.146710 -0.058252 1.573153 0.000221
1944 844.160512 -0.061227 1.571465 0.000220
1945 844.286149 0.056041 1.570379 0.000220
1946 844.295286 0.065387 1.567827 0.000220
1947 844.501815 -0.056804 1.567483 0.000220
1948 844.611395 0.055954 1.566102 0.000220
1949 844.656941 0.060332 1.563810 0.000219
1950 844.953632 -0.055627 1.561267 0.000219
1951 845.078905 -0.055583 1.559591 0.000219
1952 845.144993 -0.055316 1.557751 0.000218
1953 845.475985 0.057108 1.554817 0.000218
1954 845.683736 0.055192 1.554856 0.000218
1955 845.684602 0.061083 1.552488 0.000218
1956 845.827233 -0.055155 1.552343 0.000218
1957 845.831590 -0.062619 1.550261 0.000217
1958 845.919971 0.055071 1.547863 0.000217
1959 845.980836 0.056520 1.547425 0.000217
1960 846.129487 -0.054740 1.545503 0.000217
1961 846.216321 -0.058141 1.542926 0.000216
1962 846.339395 -0.055548 1.540425 0.000216
1963 846.555296 0.054882 1.539654 0.000216
1964 846.556469 0.070983 1.535736 0.000215
1965 846.713006 0.056419 1.534615 0.000215
1966 846.720698 0.058705 1.533076 0.000215
1967 846.741026 0.056835 1.530677 0.000215
1968 846.844036 0.054503 1.529268 0.000214
1969 846.851059 0.055001 1.528685 0.000214
1970 846.852780 -0.068645 1.525584 0.000214
1971 846.967715 -0.054494 1.524639 0.000214
1972 847.434404 0.054382 1.525813 0.000214
1973 847.435278 0.074559 1.522086 0.000213
1974 848.138711 0.054696 1.525476 0.000214
1975 848.139502 -0.089361 1.520349 0.000213
1976 848.193129 0.054209 1.518256 0.000213
1977 848.241535 0.054129 1.516337 0.000213
1978 848.348771 -0.054512 1.514796 0.000212
1979 848.349345 0.062881 1.512233 0.000212
1980 848.633640 0.053792 1.511150 0.000212
1981 848.639090 0.056148 1.509839 0.000212
1982 848.646818 0.054257 1.508583 0.000212
1983 848.869980 0.053792 1.513512 0.000212
1984 848.870736 0.091791 1.508168 0.000212
1985 848.906474 -0.053750 1.506168 0.000211
1986 848.939692 -0.053940 1.502866 0.000211
1987 849.089061 -0.053624 1.502490 0.000211
1988 849.184284 0.053401 1.501614 0.000211
1989 849.226038 0.053375 1.500969 0.000211
1990 849.416323 -0.053063 1.501297 0.000211
1991 849.417405 0.064426 1.498154 0.000210
1992 849.631820 0.053705 1.496887 0.000210
1993 849.636666 0.056511 1.495053 0.000210
1994 849.783157 0.054963 1.493186 0.000209
1995 849.795141 0.054407 1.493989 0.000210
1996 849.795843 0.071058 1.490979 0.000209
1997 849.813150 0.054534 1.488706 0.000209
1998 849.993304 0.054519 1.486884 0.000209
1999 850.117750 -0.054010 1.484648 0.000208
2000 850.368861 0.052892 1.490344 0.000209
2001 850.370380 -0.105958 1.482735 0.000208
2002 850.735464 0.054766 1.483022 0.000208
2003 850.978966 0.052735 1.482388 0.000208
2004 851.056269 0.053569 1.480430 0.000208
2005 851.065895 0.052620 1.480602 0.000208
2006 851.113436 -0.052553 1.479887 0.000208
2007 851.113733 0.056629 1.477588 0.000207
2008 851.473339 -0.054792 1.480254 0.000208
2009 851.473934 -0.088068 1.475213 0.000207
2010 851.478201 0.054652 1.472934 0.000207
2011 851.503482 0.053439 1.470142 0.000206
2012 851.915795 0.052517 1.473501 0.000207
2013 851.916971 0.088856 1.467760 0.000206
2014 851.922349 -0.052594 1.466366 0.000206
2015 852.145262 0.052481 1.467545 0.000206
2016 852.146567 0.054374 1.466090 0.000206
2017 852.148707 -0.057778 1.463755 0.000205
2018 852.338425 0.052466 1.463507 0.000205
2019 852.341434 -0.057618 1.462056 0.000205
2020 852.362686 0.052380 1.459242 0.000205
2021 852.393313 -0.052276 1.457514 0.000204
2022 852.398107 0.052025 1.455672 0.000204
2023 852.557862 0.051691 1.453608 0.000204
2024 852.729004 -0.051349 1.450974 0.000204
2025 852.746303 0.051278 1.448974 0.000203
2026 852.784970 0.051148 1.447020 0.000203
2027 853.050441 0.051212 1.445965 0.000203
2028 853.060379 0.051122 1.444700 0.000203
2029 853.194902 0.050965 1.445163 0.000203
2030 853.195215 0.057719 1.442722 0.000202
2031 853.218525 0.050910 1.441723 0.000202
2032 853.224541 0.050790 1.442049 0.000202
2033 853.224861 0.050653 1.440196 0.000202
2034 853.273383 -0.051618 1.439280 0.000202
2035 853.454586 0.050490 1.438150 0.000202
2036 853.540560 -0.050402 1.435834 0.000201
2037 853.601135 0.051284 1.434701 0.000201
2038 853.630115 0.053384 1.432893 0.000201
2039 853.750756 0.050395 1.433307 0.000201
2040 853.751736 0.071227 1.429343 0.000200
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7576 913.160041 0.000013 0.000301 0.000000
7577 913.160041 0.000013 0.000300 0.000000
7578 913.160041 0.000013 0.000300 0.000000
7579 913.160041 0.000013 0.000299 0.000000
7580 913.160041 0.000013 0.000299 0.000000
7581 913.160041 0.000013 0.000298 0.000000
7582 913.160041 0.000013 0.000298 0.000000
7583 913.160041 0.000013 0.000297 0.000000
7584 913.160041 -0.000013 0.000297 0.000000
7585 913.160041 0.000013 0.000296 0.000000
7586 913.160041 0.000013 0.000296 0.000000
7587 913.160041 -0.000013 0.000295 0.000000
7588 913.160041 0.000013 0.000295 0.000000
7589 913.160041 0.000013 0.000294 0.000000
7590 913.160041 0.000013 0.000294 0.000000
7591 913.160041 0.000013 0.000294 0.000000
7592 913.160041 0.000014 0.000293 0.000000
7593 913.160041 -0.000012 0.000293 0.000000
7594 913.160041 0.000012 0.000292 0.000000
7595 913.160041 0.000012 0.000292 0.000000
7596 913.160041 0.000012 0.000291 0.000000
7597 913.160041 0.000012 0.000291 0.000000
7598 913.160041 0.000012 0.000291 0.000000
7599 913.160041 -0.000012 0.000290 0.000000
7600 913.160041 0.000012 0.000290 0.000000
7601 913.160041 0.000012 0.000289 0.000000
7602 913.160041 -0.000012 0.000289 0.000000
7603 913.160041 0.000012 0.000288 0.000000
7604 913.160041 -0.000012 0.000288 0.000000
7605 913.160041 -0.000013 0.000288 0.000000
7606 913.160041 -0.000012 0.000287 0.000000
7607 913.160041 0.000012 0.000287 0.000000
7608 913.160041 -0.000012 0.000286 0.000000
7609 913.160041 -0.000012 0.000286 0.000000
7610 913.160041 0.000012 0.000286 0.000000
7611 913.160041 -0.000013 0.000286 0.000000
7612 913.160041 -0.000013 0.000286 0.000000
7613 913.160041 0.000012 0.000286 0.000000
7614 913.160041 -0.000012 0.000285 0.000000
7615 913.160041 0.000012 0.000285 0.000000
7616 913.160041 0.000012 0.000285 0.000000
7617 913.160041 0.000012 0.000284 0.000000
7618 913.160041 0.000012 0.000284 0.000000
7619 913.160041 0.000012 0.000284 0.000000
7620 913.160041 0.000013 0.000284 0.000000
7621 913.160041 -0.000015 0.000284 0.000000
7622 913.160041 -0.000018 0.000283 0.000000
7623 913.160041 0.000014 0.000283 0.000000
7624 913.160041 -0.000012 0.000282 0.000000
7625 913.160041 -0.000012 0.000282 0.000000
7626 913.160041 -0.000012 0.000281 0.000000
7627 913.160041 0.000012 0.000281 0.000000
7628 913.160041 -0.000012 0.000280 0.000000
7629 913.160041 -0.000012 0.000280 0.000000
7630 913.160041 0.000012 0.000279 0.000000
7631 913.160041 0.000012 0.000279 0.000000
7632 913.160041 0.000012 0.000278 0.000000
7633 913.160041 0.000012 0.000278 0.000000
7634 913.160041 -0.000012 0.000277 0.000000
7635 913.160041 0.000012 0.000277 0.000000
7636 913.160041 0.000012 0.000277 0.000000
7637 913.160041 0.000012 0.000276 0.000000
7638 913.160041 0.000014 0.000276 0.000000
7639 913.160041 0.000012 0.000275 0.000000
7640 913.160041 -0.000012 0.000275 0.000000
7641 913.160041 0.000012 0.000274 0.000000
7642 913.160041 0.000012 0.000274 0.000000
7643 913.160041 0.000012 0.000273 0.000000
7644 913.160041 -0.000012 0.000273 0.000000
7645 913.160041 0.000011 0.000272 0.000000
7646 913.160041 0.000011 0.000272 0.000000
7647 913.160041 -0.000011 0.000271 0.000000
7648 913.160041 -0.000011 0.000271 0.000000
7649 913.160041 -0.000011 0.000271 0.000000
7650 913.160041 0.000012 0.000270 0.000000
7651 913.160041 -0.000011 0.000270 0.000000
7652 913.160041 0.000011 0.000269 0.000000
7653 913.160041 -0.000011 0.000269 0.000000
7654 913.160041 -0.000011 0.000269 0.000000
7655 913.160041 0.000011 0.000268 0.000000
7656 913.160041 0.000011 0.000268 0.000000
7657 913.160041 -0.000011 0.000267 0.000000
7658 913.160041 -0.000011 0.000267 0.000000
7659 913.160041 0.000011 0.000266 0.000000
7660 913.160041 -0.000011 0.000266 0.000000
7661 913.160041 -0.000011 0.000266 0.000000
7662 913.160041 0.000011 0.000265 0.000000
7663 913.160041 0.000011 0.000265 0.000000
7664 913.160041 -0.000011 0.000265 0.000000
7665 913.160041 0.000011 0.000264 0.000000
7666 913.160041 -0.000011 0.000263 0.000000
7667 913.160041 -0.000011 0.000263 0.000000
7668 913.160041 0.000011 0.000262 0.000000
7669 913.160041 -0.000011 0.000262 0.000000
7670 913.160041 0.000011 0.000262 0.000000
7671 913.160042 -0.000011 0.000261 0.000000
7672 913.160042 0.000011 0.000261 0.000000
7673 913.160042 0.000011 0.000260 0.000000
7674 913.160042 -0.000011 0.000260 0.000000
7675 913.160042 -0.000011 0.000260 0.000000
7676 913.160042 0.000011 0.000259 0.000000
7677 913.160042 0.000011 0.000259 0.000000
7678 913.160042 -0.000011 0.000258 0.000000
7679 913.160042 -0.000011 0.000258 0.000000
7680 913.160042 -0.000011 0.000258 0.000000
7681 913.160042 0.000011 0.000257 0.000000
7682 913.160042 0.000011 0.000257 0.000000
7683 913.160042 0.000011 0.000256 0.000000
7684 913.160042 0.000011 0.000256 0.000000
7685 913.160042 -0.000011 0.000256 0.000000
7686 913.160042 -0.000011 0.000256 0.000000
7687 913.160042 0.000011 0.000258 0.000000
7688 913.160042 -0.000025 0.000256 0.000000
7689 913.160042 -0.000011 0.000255 0.000000
7690 913.160042 0.000011 0.000255 0.000000
7691 913.160042 0.000011 0.000255 0.000000
7692 913.160042 -0.000011 0.000254 0.000000
7693 913.160042 0.000011 0.000254 0.000000
7694 913.160042 0.000011 0.000253 0.000000
7695 913.160042 0.000011 0.000253 0.000000
7696 913.160042 0.000011 0.000253 0.000000
7697 913.160042 0.000011 0.000252 0.000000
7698 913.160042 -0.000011 0.000252 0.000000
7699 913.160042 -0.000010 0.000251 0.000000
7700 913.160042 0.000010 0.000251 0.000000
7701 913.160042 -0.000010 0.000251 0.000000
7702 913.160042 0.000010 0.000251 0.000000
7703 913.160042 -0.000010 0.000250 0.000000
7704 913.160042 -0.000010 0.000250 0.000000
7705 913.160042 0.000010 0.000249 0.000000
7706 913.160042 -0.000010 0.000249 0.000000
7707 913.160042 -0.000010 0.000249 0.000000
7708 913.160042 0.000010 0.000248 0.000000
7709 913.160042 0.000010 0.000248 0.000000
7710 913.160042 -0.000010 0.000248 0.000000
7711 913.160042 0.000010 0.000247 0.000000
7712 913.160042 -0.000010 0.000247 0.000000
7713 913.160042 0.000010 0.000248 0.000000
7714 913.160042 0.000011 0.000247 0.000000
7715 913.160042 0.000010 0.000246 0.000000
7716 913.160042 -0.000010 0.000246 0.000000
7717 913.160042 -0.000010 0.000246 0.000000
7718 913.160042 0.000010 0.000245 0.000000
7719 913.160042 0.000010 0.000245 0.000000
7720 913.160042 -0.000010 0.000245 0.000000
7721 913.160042 0.000011 0.000244 0.000000
7722 913.160042 -0.000010 0.000244 0.000000
7723 913.160042 0.000010 0.000244 0.000000
7724 913.160042 0.000010 0.000243 0.000000
7725 913.160042 -0.000010 0.000243 0.000000
7726 913.160042 0.000010 0.000243 0.000000

Number of molecular orbitals : 109
Number of pi orbitals :  29
Number of occupied pi orbitals :  3
Number of virtual pi orbitals :  26
Number of sigma orbitals :  80
Number of occupied sigma orbitals :  12
Number of virtual sigma orbitals :  62

All MOs before the localization Average : 14.920920039; Median : 13.5448744679; Variance : 48.4003187222; Standard deviation : 6.95703375888
All MOs after the localization Average : 3.78820565693; Median : 2.9426103771; Variance : 6.1583604684; Standard deviation : 2.48160441416

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



            -- 1 --   -- 2 --   -- 3 --   -- 4 --
        1   0.0704169 0.0704169 0.0695361 0.0695361
        2     4.73959  0.113747 0.0956472 0.0956307
        3     4.73939   4.73939  0.099482 0.0956472
        4    0.113747   4.73959 0.0984732 0.0984732
        5     5.18472   5.17692 0.0999593  0.099482
        6     5.17692   5.18472 0.0956307 0.0999593
        7     7.81549   6.22576   1.80845   1.46111
        8     10.8997   6.35799   2.07525   1.46132
        9     11.9148    7.4455   2.03334   1.46374
       10      13.889   7.81549   2.03334   1.48712
       11     15.4734    8.2979   2.26754   1.48744
       12     12.4876   8.85401   2.18353   1.57877
       13     17.2135   9.28523   2.26755   1.58257
       14       11.86   9.54327    2.2026    1.6044
       15     10.4646    9.7488   2.25627   1.60647
       16     8.85401   9.77915   2.07526    1.6067
       17      10.093   9.94433   1.80846   1.60757
       18     10.3587   10.0315    2.2026   1.61382
       19     9.28523    10.092   7.10439   1.61439
       20     10.5196    10.093   7.10443    1.6395
       21     10.2118    10.112   5.72467   1.64045
       22      10.092   10.1708   3.28026   1.80845
       23      10.112   10.2118   3.25553   1.80846
       24      9.7488   10.2661   3.61334   1.83933
       25     6.22576   10.3587   1.84066   1.84066
       26     6.35799   10.3606   8.56688   1.84067
       27     9.94433   10.4456   8.56688   1.84264
       28      7.4455   10.4646   5.29251   1.84265
       29     10.3606   10.5196   4.69722   2.03334
       30      13.403   10.5467   2.31333   2.03334
       31     16.3602   10.5721   3.49522   2.07525
       32      14.274   10.7245   8.65193   2.07526
       33     10.2661   10.8997    3.6132   2.11016
       34     16.3644   10.9621   3.25543    2.1103
       35      13.595   11.2195   3.49518   2.14568
       36     10.1708    11.284   1.84067   2.14571
       37     10.9621   11.5386   4.92369   2.14706
       38     13.5449     11.86   3.28017   2.14765
       39     9.54327   11.9148   3.57397   2.15734
       40     12.2146   12.2146   4.69732   2.15763
       41     9.77915   12.3153   1.83933   2.16002
       42     13.5431   12.4876   8.80014   2.18353
       43     13.8525   12.5483   1.84265    2.2026
       44     13.3759   12.5745   1.84264    2.2026
       45     10.0315   12.8654   8.80017   2.25627
       46     12.5745   13.0644   3.57396   2.26754
       47     10.5721   13.3394   2.31331   2.26755
       48      8.2979   13.3759   2.14706   2.31331
       49     10.5467    13.403   2.15734   2.31333
       50      11.284   13.4162   1.46132   2.93267
       51     10.4456    13.457   6.89957   2.93272
       52     11.2195   13.4609   2.14765   2.93387
       53     12.8654   13.5379   7.37936   2.93397
       54     13.3394   13.5431   5.17541   2.94238
       55     12.5483   13.5449   6.80826   2.94261
       56     13.4609    13.595   2.94635   2.94635
       57     17.7729   13.8525   8.08873   2.94663
       58     15.7045   13.8847   6.74199   2.95901
       59     14.5939    13.889   7.34522   2.95906
       60     15.6739    14.274   2.94238   3.25543
       61     14.7866   14.5939   4.55743   3.25553
       62     18.3915   14.6746   6.74266   3.28017
       63     14.8344   14.7298   2.93387   3.28026
       64     12.3153   14.7866   2.93272   3.49518
       65     13.8847   14.8344    1.6395   3.49522
       66      13.457   15.1351   2.95901   3.57396
       67     13.4162   15.1865   2.93267   3.57397
       68     18.8683   15.4734   1.48744    3.6132
       69     10.7245   15.5681   1.64045   3.61334
       70     13.5379   15.6469   2.14571   4.06499
       71     16.2103   15.6739   2.14568    4.0653
       72     17.4709   15.7045   4.76822   4.44016
       73     13.0644   15.7808   7.38038    4.4403
       74     17.4758   16.2103    2.1103   4.55743
       75     15.6469   16.3602    4.4403   4.69722
       76     11.5386   16.3644   7.01202   4.69732
       77     15.5681   16.7799   6.89945   4.76807
       78     14.7298   17.0648   1.61439   4.76822
       79     14.6746   17.0721   2.15763   4.92369
       80     15.7808   17.2135   1.46374   5.17541
       81     16.7799   17.4709   7.87672   5.29251
       82     15.1351   17.4758   2.93397   5.72467
       83     17.5163   17.5163   1.46111   6.74199
       84     19.9905   17.7729   7.23792   6.74266
       85     17.0648     17.86   4.76807   6.80706
       86      19.824   17.9147   1.61382   6.80826
       87     15.1865   18.3915   4.44016   6.89945
       88     17.0721   18.8683   1.57877   6.89957
       89     19.3105   19.1633   2.94663    7.0117
       90     19.2425   19.2425   1.60757   7.01202
       91     19.3606   19.3105    1.6067   7.10439
       92      20.266   19.3606   1.60647   7.10443
       93     19.9435    19.824   4.06499   7.23792
       94     19.1633   19.9435    7.0117   7.23816
       95     21.9838   19.9905   1.48712   7.34522
       96     17.9147    20.266   6.80706   7.37936
       97     22.8126   21.8501   8.08909   7.38038
       98       17.86   21.9838    1.6044     7.873
       99     21.8501   22.8126    4.0653   7.87672
      100     28.7849    24.851   2.95906   8.01475
      101     30.2917   27.8092   2.94261   8.02479
      102     35.2164   28.7849   7.23816   8.02557
      103     34.7662   29.2587   8.02557   8.08873
      104      24.851   30.2917   8.01475   8.08909
      105     33.9286   33.9286   2.11016   8.56688
      106     34.2067   34.2067   1.58257   8.56688
      107     38.7818   34.7662   8.02479   8.65193
      108     29.2587   35.2164   2.16002   8.80014
      109     27.8092   38.7818     7.873   8.80017


Occupied orbitals :  Number of molecular orbitals : 15
Occupied orbitals before localization Average : 11.4226984152; Median : 10.5195885757; Variance : 6.2960319014; Standard deviation : 2.50918949093
Occupied orbitals after localization Average : 3.00984501912; Median : 2.20259691276; Variance : 3.64984712402; Standard deviation : 1.91045730756


Core orbitals :  Number of molecular orbitals : 6
Core orbitalses before localization :  Average : 12.0800072608; Median : 12.2012113444; Variance : 6.91202816122; Standard deviation : 2.62907363176
Core orbitals after localization :  Average : 2.06690869614; Median : 2.05429755112; Variance : 0.0245962717487; Standard deviation : 0.156831985732


Valence orbitals :  Number of molecular orbitals : 9
Valence orbitals before localization :  Average : 10.9844925182; Median : 10.3586893823; Variance : 6.15796957854; Standard deviation : 2.48152565543
Valence rbitals after localization :  Average : 3.63846923444; Median : 2.25627303643; Variance : 5.26044866071; Standard deviation : 2.29356679883


Virtual orbitals :  Number of molecular orbitals : 94
Virtual orbitals before localization :  Average : 15.4791468938; Median : 14.4339242164; Variance : 52.9702649315; Standard deviation : 7.27806738987
Virtual orbitals after localization :  Average : 3.91241214168; Median : 3.10724389302; Variance : 6.4888949466; Standard deviation : 2.54733094564

+ qp set_file pyridine.localized
+ case $1 in
+ [[ -d pyridine.localized ]]
+ ezfio set_file pyridine.localized
+ case $1 in
+ shift
+ _ezfio_set_file pyridine.localized
+ _require_first_argument pyridine.localized
+ [[ -z pyridine.localized ]]
+ return 0
+ [[ ! -d pyridine.localized ]]
+ export EZFIO_FILE=pyridine.localized
+ EZFIO_FILE=pyridine.localized
+ _ezfio_info 'Set file pyridine.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 pyridine.localized ]]
+ [[ ! -d pyridine.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 pyridine.localized ]]
+ [[ ! -d pyridine.localized ]]
+ _require_first_argument determinants read_wf False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf False
+ [[ -z read_wf ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants read_wf
+ 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 pyridine.localized ]]
+ [[ ! -d pyridine.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 pyridine.localized ]]
+ [[ ! -d pyridine.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 ]]
+ _ezfio_py set determinants n_det_max
+ echo 1e8
+ 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_$@' pyridine.localized
++ qp_run fci pyridine.localized
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