Ec/pyrazine/cc-pvdz/slurm-504433.out

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+ INPUT=pyrazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 2473 -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/pyrazine/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 2473 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 2473 -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 2473 -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=/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
+++ PATH=/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
+++ 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 2473 -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 '' ]]
+++ export OPAMROOT=/tmpdir/veril/qp2/external/opam
+++ OPAMROOT=/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 2473 -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:/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
++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/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
++++ 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 2473 -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=${PYTHONPATH}'
+++++ value_1=
++++ [[ -z '' ]]
++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
+++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:
++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml
++++ eval 'value_1=${PATH}'
+++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/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
++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/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 ]]
++++ 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:/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
+++ 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:/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
+++ 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:/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
++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib
++++ eval 'value_1=${LD_LIBRARY_PATH}'
+++++ value_1=/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ [[ -z /usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib ]]
++++ echo /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
+++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib
++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64
++++ eval 'value_1=${LIBRARY_PATH}'
+++++ value_1=/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 /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:/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:/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:/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=
++++ [[ -z '' ]]
++++ echo /tmpdir/veril/qp2/include:
+++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
+++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:
++ for SCRIPT in '*.rc'
++ source qp.rc
++++ ps -p 2473 -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 2473 -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/pyrazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh pyrazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrazine
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: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,]
Pi occ: []
Sigma vir: [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,]
Pi vir: []
0 9.089176 0.784610 1.960548 0.002971
1 23.302679 0.784609 1.109723 0.001681
2 32.391794 0.784608 1.568645 0.002377
3 35.848890 -0.785254 1.107881 0.001679
4 39.310203 0.783388 0.003861 0.000006
5 39.310296 0.002700 0.000571 0.000001
6 39.310297 0.000335 0.000319 0.000000
7 39.310298 0.000144 0.000245 0.000000
8 39.310299 -0.000144 0.000136 0.000000
9 39.310299 0.000073 0.000088 0.000000
10 39.310299 -0.000061 0.000015 0.000000
11 39.310299 -0.000009 0.000008 0.000000
0 2.991530 0.785361 8.687696 0.005265
1 4.237019 0.785268 8.087511 0.004902
2 6.996957 -0.785279 7.426775 0.004501
3 11.219465 0.785150 7.025679 0.004258
4 12.930548 -0.785028 6.733969 0.004081
5 18.501309 0.784547 6.698840 0.004060
6 18.814851 -0.784591 6.806100 0.004125
7 18.902128 0.785253 6.295587 0.003816
8 24.103705 0.784331 6.200213 0.003758
9 25.278707 0.784215 6.246618 0.003786
10 25.326092 0.784825 5.923521 0.003590
11 29.339869 0.783091 5.298593 0.003211
12 30.883220 0.782466 4.865762 0.002949
13 31.198226 0.781241 4.839922 0.002933
14 32.573044 -0.750023 4.657803 0.002823
15 34.630226 -0.774664 4.602029 0.002789
16 35.252519 -0.753615 4.646511 0.002816
17 37.219001 0.732771 4.532206 0.002747
18 38.213757 -0.669573 4.429152 0.002684
19 38.753234 0.775429 4.387458 0.002659
20 41.252848 0.737595 4.294138 0.002603
21 42.316986 -0.774847 4.154598 0.002518
22 44.053323 -0.741613 3.949945 0.002394
23 45.740309 0.714887 3.789673 0.002297
24 48.792021 0.650570 3.820554 0.002315
25 49.787762 -0.714546 3.749491 0.002272
26 50.556601 0.759497 3.771435 0.002286
27 51.095536 0.759825 3.604326 0.002184
28 52.634130 0.692298 3.437402 0.002083
29 53.393404 0.607200 3.339166 0.002024
30 55.681434 0.588676 3.370251 0.002043
31 56.080661 0.665937 3.325187 0.002015
32 57.106750 -0.563281 3.391082 0.002055
33 57.754136 0.714552 3.331077 0.002019
34 58.695709 0.575036 3.242901 0.001965
35 60.327936 -0.535815 3.087223 0.001871
36 60.876684 -0.518225 2.985812 0.001810
37 61.783844 -0.599146 2.986850 0.001810
38 62.432257 -0.595920 2.911215 0.001764
39 64.183850 -0.509206 2.779707 0.001685
40 65.375490 0.491695 2.651934 0.001607
41 67.159810 0.467093 2.467228 0.001495
42 74.716342 -0.463342 2.516057 0.001525
43 76.548043 -0.439273 2.412347 0.001462
44 77.818948 0.520953 2.390557 0.001449
45 78.171635 -0.567561 2.248849 0.001363
46 79.320474 -0.435898 2.219567 0.001345
47 80.306113 -0.415295 2.135888 0.001294
48 80.998360 -0.347606 2.108125 0.001278
49 81.385680 -0.346715 2.025551 0.001228
50 82.783373 0.378079 2.062842 0.001250
51 83.340938 0.429078 1.951057 0.001182
52 83.999781 -0.385573 1.893661 0.001148
53 86.261828 0.342105 1.931894 0.001171
54 87.577095 0.445836 1.885593 0.001143
55 87.986076 0.353872 1.821406 0.001104
56 89.324103 0.334138 1.847500 0.001120
57 89.761024 -0.379246 1.678734 0.001017
58 90.237986 0.309064 1.655306 0.001003
59 90.648753 -0.370820 1.582174 0.000959
60 94.447552 -0.292077 1.548902 0.000939
61 94.997408 -0.320936 1.504579 0.000912
62 95.448282 0.254931 1.514303 0.000918
63 95.476663 -0.313615 1.452052 0.000880
64 97.306726 0.244493 1.395810 0.000846
65 97.839469 -0.240956 1.412871 0.000856
66 97.855487 0.313985 1.350757 0.000819
67 98.716923 -0.219629 1.494386 0.000906
68 98.844831 0.428997 1.371568 0.000831
69 98.907677 -0.329180 1.288018 0.000781
70 100.653405 0.225972 1.241337 0.000752
71 100.931819 -0.202231 1.216828 0.000737
72 102.882109 -0.194676 1.170075 0.000709
73 104.951390 -0.192387 1.127544 0.000683
74 105.317438 -0.181248 1.098745 0.000666
75 105.599209 -0.175661 1.076624 0.000652
76 107.036758 -0.160463 1.046036 0.000634
77 107.594692 -0.160176 1.018844 0.000617
78 107.975047 -0.155613 1.026431 0.000622
79 108.000843 -0.196993 0.989450 0.000600
80 108.060037 0.166719 0.959840 0.000582
81 108.264421 0.148780 0.938763 0.000569
82 108.825649 0.137264 0.908260 0.000550
83 109.326200 -0.134344 0.880839 0.000534
84 109.543570 -0.133276 0.855275 0.000518
85 111.326367 -0.125397 0.832746 0.000505
86 111.421116 0.121787 0.823576 0.000499
87 111.723678 0.113119 0.805917 0.000488
88 112.565051 0.107678 0.782569 0.000474
89 112.722290 -0.106969 0.776713 0.000471
90 112.738572 0.114535 0.761780 0.000462
91 112.802284 0.106485 0.738125 0.000447
92 113.109992 -0.106236 0.726353 0.000440
93 113.462470 -0.105074 0.723991 0.000439
94 113.583421 -0.104544 0.713938 0.000433
95 114.166174 0.102240 0.699681 0.000424
96 114.207642 0.095306 0.687904 0.000417
97 114.723006 -0.096045 0.674009 0.000408
98 115.142350 0.095235 0.659786 0.000400
99 115.412012 -0.095143 0.648937 0.000393
100 115.692014 -0.092602 0.631013 0.000382
101 115.944984 0.090575 0.623767 0.000378
102 116.196093 -0.090397 0.610826 0.000370
103 116.345152 -0.087015 0.609273 0.000369
104 116.361145 0.114701 0.589269 0.000357
105 116.572910 0.096611 0.577504 0.000350
106 116.722437 -0.086504 0.566375 0.000343
107 116.871429 -0.087159 0.553928 0.000336
108 116.949220 -0.082732 0.547141 0.000332
109 117.072781 -0.084716 0.534583 0.000324
110 117.278039 -0.082366 0.524542 0.000318
111 117.316420 -0.082898 0.508487 0.000308
112 117.477366 -0.078863 0.493831 0.000299
113 117.655022 -0.078101 0.487272 0.000295
114 117.690428 0.077244 0.475417 0.000288
115 117.926141 -0.076292 0.460795 0.000279
116 118.415339 -0.075717 0.446797 0.000271
117 118.653945 -0.074228 0.436562 0.000265
118 118.923931 -0.070250 0.428210 0.000260
119 119.076798 -0.066113 0.420545 0.000255
120 119.188689 -0.065231 0.409263 0.000248
121 119.287358 -0.063250 0.402020 0.000244
122 119.336037 0.066856 0.392041 0.000238
123 119.574007 0.062810 0.384514 0.000233
124 119.692536 -0.057420 0.377298 0.000229
125 119.711411 0.056358 0.369249 0.000224
126 119.840794 0.055588 0.363126 0.000220
127 120.076103 -0.054759 0.355151 0.000215
128 120.180051 0.054641 0.343143 0.000208
129 120.216539 -0.054207 0.334202 0.000203
130 120.308108 -0.051391 0.324893 0.000197
131 120.456650 0.051552 0.314699 0.000191
132 120.460930 0.049559 0.305830 0.000185
133 120.536192 -0.049012 0.300747 0.000182
134 120.550426 0.047836 0.295074 0.000179
135 120.572116 0.046529 0.290535 0.000176
136 120.598693 0.045843 0.283257 0.000172
137 120.626884 0.046759 0.275267 0.000167
138 120.637793 -0.042912 0.270396 0.000164
139 120.671343 0.042628 0.264740 0.000160
140 120.728276 0.042228 0.258231 0.000157
141 120.933998 0.041396 0.251593 0.000152
142 120.944651 -0.040910 0.248744 0.000151
143 120.989891 -0.041194 0.239940 0.000145
144 121.040333 0.039785 0.232772 0.000141
145 121.153030 -0.037797 0.226590 0.000137
146 121.155073 -0.036652 0.219346 0.000133
147 121.182082 0.035343 0.212051 0.000129
148 121.256888 -0.034094 0.206736 0.000125
149 121.263172 -0.033048 0.199456 0.000121
150 121.274117 0.032747 0.196104 0.000119
151 121.276533 -0.039749 0.187521 0.000114
152 121.336559 -0.032726 0.179001 0.000108
153 121.390929 -0.028199 0.174987 0.000106
154 121.398271 -0.027559 0.172108 0.000104
155 121.428379 0.027159 0.168003 0.000102
156 121.477979 0.026884 0.163733 0.000099
157 121.487015 0.026736 0.161413 0.000098
158 121.488266 0.029259 0.155746 0.000094
159 121.532030 -0.026659 0.151334 0.000092
160 121.556900 -0.026017 0.148683 0.000090
161 121.616828 0.025807 0.143929 0.000087
162 121.668966 0.024257 0.139573 0.000085
163 121.683426 0.024125 0.134248 0.000081
164 121.694362 0.023648 0.128842 0.000078
165 121.729805 0.022837 0.124648 0.000076
166 121.761129 -0.022023 0.120879 0.000073
167 121.763993 0.021482 0.117093 0.000071
168 121.768454 -0.021224 0.113257 0.000069
169 121.774031 0.021047 0.109787 0.000067
170 121.783640 -0.021166 0.106960 0.000065
171 121.798186 -0.022118 0.103257 0.000063
172 121.803644 0.020660 0.098424 0.000060
173 121.824174 0.018549 0.094937 0.000058
174 121.840303 -0.016174 0.092745 0.000056
175 121.842820 0.016111 0.090050 0.000055
176 121.844395 -0.015979 0.087943 0.000053
177 121.845869 -0.015640 0.085598 0.000052
178 121.847513 -0.015975 0.083175 0.000050
179 121.856006 -0.015492 0.080524 0.000049
180 121.858291 0.014993 0.078474 0.000048
181 121.866018 0.014848 0.075736 0.000046
182 121.871443 -0.014066 0.072666 0.000044
183 121.876027 -0.014573 0.069587 0.000042
184 121.878463 0.013845 0.067586 0.000041
185 121.878758 -0.013863 0.064102 0.000039
186 121.892409 0.013098 0.061460 0.000037
187 121.894250 -0.012023 0.058923 0.000036
188 121.897138 0.011660 0.057694 0.000035
189 121.898482 -0.011644 0.056776 0.000034
190 121.907179 0.011300 0.054580 0.000033
191 121.907379 -0.011069 0.052320 0.000032
192 121.910496 -0.011015 0.050052 0.000030
193 121.913716 -0.010045 0.048893 0.000030
194 121.914754 0.009549 0.047195 0.000029
195 121.917665 0.008960 0.045865 0.000028
196 121.922669 -0.008793 0.044410 0.000027
197 121.924000 -0.008297 0.042731 0.000026
198 121.925599 0.007669 0.041958 0.000025
199 121.926718 -0.007659 0.040977 0.000025
200 121.927082 0.007647 0.039879 0.000024
201 121.931279 -0.007249 0.038638 0.000023
202 121.931756 -0.006691 0.037565 0.000023
203 121.932236 -0.006924 0.036668 0.000022
204 121.934715 -0.006687 0.035757 0.000022
205 121.934913 -0.005813 0.034898 0.000021
206 121.935994 0.005723 0.033940 0.000021
207 121.936832 -0.005672 0.033067 0.000020
208 121.937555 0.005344 0.031868 0.000019
209 121.938752 -0.005313 0.030854 0.000019
210 121.938878 -0.005237 0.029724 0.000018
211 121.939202 0.004992 0.028978 0.000018
212 121.939453 0.004987 0.028935 0.000018
213 121.939498 0.005381 0.028186 0.000017
214 121.939638 0.004919 0.027255 0.000017
215 121.940528 0.004489 0.026591 0.000016
216 121.941244 -0.004435 0.025880 0.000016
217 121.941856 -0.004386 0.025276 0.000015
218 121.942417 0.004363 0.025409 0.000015
219 121.943049 -0.004221 0.024986 0.000015
220 121.943763 0.004018 0.024305 0.000015
221 121.944180 -0.003918 0.023740 0.000014
222 121.944268 -0.003847 0.023243 0.000014
223 121.944781 -0.003755 0.022746 0.000014
224 121.944918 -0.003675 0.022597 0.000014
225 121.945638 0.003602 0.022388 0.000014
226 121.945734 -0.004029 0.022109 0.000013
227 121.945755 -0.003735 0.021436 0.000013
228 121.945895 0.003762 0.020958 0.000013
229 121.946320 -0.003654 0.020843 0.000013
230 121.946720 0.003360 0.020633 0.000013
231 121.946738 -0.003334 0.020124 0.000012
232 121.947048 -0.003229 0.019652 0.000012
233 121.947659 0.003073 0.019050 0.000012
234 121.947775 0.003033 0.018566 0.000011
235 121.948022 -0.003079 0.018042 0.000011
236 121.948356 -0.003027 0.018144 0.000011
237 121.948443 -0.003727 0.018136 0.000011
238 121.948604 0.003999 0.017457 0.000011
239 121.948624 0.003675 0.016807 0.000010
240 121.948788 -0.002772 0.016634 0.000010
241 121.948833 0.002669 0.016328 0.000010
242 121.948863 -0.002575 0.015921 0.000010
243 121.949098 0.002539 0.015973 0.000010
244 121.949151 -0.002894 0.015620 0.000009
245 121.949333 -0.002490 0.015440 0.000009
246 121.949415 0.002527 0.015043 0.000009
247 121.949641 -0.002484 0.015058 0.000009
248 121.949714 0.002706 0.014842 0.000009
249 121.949764 -0.002800 0.014558 0.000009
250 121.949824 0.002302 0.014179 0.000009
251 121.949923 0.002282 0.014059 0.000009
252 121.950195 0.002102 0.013703 0.000008
253 121.950238 0.002060 0.013489 0.000008
254 121.950375 0.002077 0.013151 0.000008
255 121.950418 -0.002063 0.013024 0.000008
256 121.950505 0.002019 0.012685 0.000008
257 121.950615 0.002007 0.012594 0.000008
258 121.950717 0.002001 0.012468 0.000008
259 121.950814 -0.002134 0.012369 0.000007
260 121.950891 -0.002008 0.011974 0.000007
261 121.951096 -0.001919 0.011867 0.000007
262 121.951141 -0.001856 0.011692 0.000007
263 121.951277 -0.001964 0.011381 0.000007
264 121.951308 0.001762 0.011148 0.000007
265 121.951339 0.001759 0.011145 0.000007
266 121.951449 -0.001858 0.011103 0.000007
267 121.951454 -0.001816 0.010838 0.000007
268 121.951493 0.001749 0.010643 0.000006
269 121.951672 -0.001728 0.010379 0.000006
270 121.951828 0.001677 0.010160 0.000006
271 121.951899 -0.001665 0.009927 0.000006
272 121.951952 -0.001659 0.009657 0.000006
273 121.952014 -0.001802 0.009542 0.000006
274 121.952078 -0.001742 0.009312 0.000006
275 121.952096 -0.001738 0.009016 0.000005
276 121.952111 -0.001523 0.008902 0.000005
277 121.952126 0.001601 0.008628 0.000005
278 121.952191 0.001491 0.008471 0.000005
279 121.952205 0.001478 0.008428 0.000005
280 121.952346 -0.001477 0.008235 0.000005
281 121.952366 0.001412 0.008069 0.000005
282 121.952520 -0.001388 0.007859 0.000005
283 121.952584 0.001355 0.007663 0.000005
284 121.952692 -0.001292 0.007511 0.000005
285 121.952759 0.001254 0.007364 0.000004
286 121.952774 0.001251 0.007307 0.000004
287 121.952902 -0.001200 0.007104 0.000004
288 121.952929 0.001177 0.007075 0.000004
289 121.952932 -0.001429 0.006768 0.000004
290 121.952939 -0.001083 0.006597 0.000004
291 121.952949 0.001021 0.006568 0.000004
292 121.952961 0.001077 0.006558 0.000004
293 121.952994 0.001020 0.006422 0.000004
294 121.953005 0.001005 0.006363 0.000004
295 121.953006 0.000995 0.006228 0.000004
296 121.953010 -0.000970 0.006057 0.000004
297 121.953019 0.000927 0.005977 0.000004
298 121.953077 -0.000920 0.005845 0.000004
299 121.953104 -0.000914 0.005777 0.000004
300 121.953125 0.000903 0.005718 0.000003
301 121.953153 0.000887 0.005682 0.000003
302 121.953174 0.000866 0.005679 0.000003
303 121.953190 -0.000860 0.005610 0.000003
304 121.953274 0.000835 0.005486 0.000003
305 121.953283 0.000833 0.005319 0.000003
306 121.953297 0.000806 0.005235 0.000003
307 121.953314 -0.000821 0.005114 0.000003
308 121.953326 0.000798 0.004995 0.000003
309 121.953333 0.000786 0.004878 0.000003
310 121.953336 -0.000720 0.004782 0.000003
311 121.953354 -0.000707 0.004727 0.000003
312 121.953371 -0.000699 0.004769 0.000003
313 121.953376 0.000815 0.004732 0.000003
314 121.953381 -0.000752 0.004690 0.000003
315 121.953386 0.000829 0.004664 0.000003
316 121.953386 0.000704 0.004556 0.000003
317 121.953414 0.000674 0.004452 0.000003
318 121.953426 -0.000662 0.004358 0.000003
319 121.953429 0.000631 0.004282 0.000003
320 121.953442 0.000622 0.004254 0.000003
321 121.953447 -0.000617 0.004181 0.000003
322 121.953452 0.000607 0.004103 0.000002
323 121.953459 0.000612 0.003994 0.000002
324 121.953479 0.000606 0.003962 0.000002
325 121.953491 -0.000616 0.003999 0.000002
326 121.953494 0.000711 0.003913 0.000002
327 121.953496 -0.000671 0.003869 0.000002
328 121.953497 -0.000724 0.003732 0.000002
329 121.953506 -0.000631 0.003695 0.000002
330 121.953508 -0.000616 0.003654 0.000002
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0 orbital, no localization
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1638 551.363677 -0.219420 6.318878 0.000692
1639 551.459217 0.247846 6.324445 0.000693
1640 551.510484 0.340113 6.301399 0.000690
1641 551.959581 -0.236266 6.291931 0.000689
1642 552.981498 -0.279094 6.296465 0.000690
1643 553.286334 0.243698 6.294887 0.000689
1644 553.524990 -0.234010 6.297753 0.000690
1645 553.875194 0.217423 6.297039 0.000690
1646 555.098821 -0.216871 6.296041 0.000690
1647 555.164740 0.218331 6.287544 0.000689
1648 555.550680 -0.216331 6.282270 0.000688
1649 555.915615 0.216283 6.273260 0.000687
1650 555.949340 -0.213783 6.264835 0.000686
1651 555.981086 0.213309 6.261566 0.000686
1652 556.999785 0.212243 6.266328 0.000686
1653 557.032936 0.365544 6.241822 0.000684
1654 557.645687 0.211187 6.234629 0.000683
1655 557.789356 -0.235173 6.231919 0.000683
1656 558.132282 0.235115 6.253425 0.000685
1657 558.165430 0.378336 6.250631 0.000685
1658 558.180305 -0.283912 6.242061 0.000684
1659 558.493740 0.226841 6.242704 0.000684
1660 559.072481 -0.216014 6.242421 0.000684
1661 559.494512 -0.213865 6.252350 0.000685
1662 559.782935 0.230140 6.261934 0.000686
1663 559.836453 0.339759 6.256221 0.000685
1664 560.043315 -0.211059 6.288877 0.000689
1665 560.059485 0.420938 6.298892 0.000690
1666 560.067037 -0.484458 6.264440 0.000686
1667 560.117633 0.255355 6.258270 0.000685
1668 560.125584 -0.254006 6.247258 0.000684
1669 560.647642 -0.260118 6.251781 0.000685
1670 560.649750 -0.245058 6.323121 0.000693
1671 560.651679 -0.730861 6.272313 0.000687
1672 560.663665 0.460015 6.239799 0.000683
1673 560.894450 0.210680 6.243364 0.000684
1674 560.923773 0.210639 6.239553 0.000683
1675 561.040898 0.238684 6.221511 0.000681
1676 561.524573 -0.216445 6.227048 0.000682
1677 561.884219 -0.218932 6.232207 0.000683
1678 562.052107 -0.228931 6.235229 0.000683
1679 562.111355 -0.237627 6.234023 0.000683
1680 562.120881 -0.293169 6.223338 0.000682
1681 562.625122 -0.246580 6.267728 0.000686
1682 562.639856 -0.525239 6.217611 0.000681
1683 562.957959 -0.214396 6.222279 0.000682
1684 563.015585 -0.344544 6.231401 0.000683
1685 563.020426 0.424054 6.204410 0.000680
1686 563.058896 -0.261924 6.197206 0.000679
1687 563.151785 0.209218 6.192311 0.000678
1688 563.169727 -0.236013 6.183241 0.000677
1689 563.371059 0.208957 6.194370 0.000678
1690 563.391575 -0.307800 6.182600 0.000677
1691 564.132491 -0.208930 6.170040 0.000676
1692 564.154702 0.208253 6.169216 0.000676
1693 564.282811 0.207457 6.154833 0.000674
1694 564.361679 -0.212435 6.142529 0.000673
1695 564.373024 0.206625 6.141497 0.000673
1696 564.458293 0.217557 6.130311 0.000671
1697 564.798164 0.206453 6.121352 0.000670
1698 567.066068 0.202241 6.146326 0.000673
1699 567.142315 -0.364168 6.151351 0.000674
1700 567.249128 0.407495 6.130034 0.000671
1701 567.529285 -0.247289 6.121348 0.000670
1702 567.925907 0.234934 6.121265 0.000670
1703 567.974931 -0.252637 6.115410 0.000670
1704 567.995278 -0.236195 6.107428 0.000669
1705 568.097243 -0.224852 6.100346 0.000668
1706 569.618665 -0.211302 6.106555 0.000669
1707 569.720590 -0.292520 6.117489 0.000670
1708 569.737504 -0.375567 6.141669 0.000673
1709 569.748864 -0.568609 6.102055 0.000668
1710 571.352617 -0.269049 6.238402 0.000683
1711 571.384002 -0.724762 6.145552 0.000673
1712 571.397961 -0.476756 6.103850 0.000669
1713 571.834635 -0.256562 6.117973 0.000670
1714 571.848666 0.285650 6.102649 0.000668
1715 571.897391 -0.284936 6.118187 0.000670
1716 571.909983 -0.406808 6.090626 0.000667
1717 571.993961 0.258275 6.100116 0.000668
1718 571.997253 -0.303520 6.086440 0.000667
1719 572.000698 0.243001 6.073387 0.000665
1720 573.594267 -0.235399 6.076066 0.000666
1721 573.624916 -0.219211 6.067309 0.000665
1722 573.690746 0.217908 6.065358 0.000664
1723 573.735984 -0.221352 6.120450 0.000670
1724 573.749922 0.602052 6.066094 0.000664
1725 574.688714 -0.217805 6.107421 0.000669
1726 574.700841 -0.493041 6.064886 0.000664
1727 574.731471 -0.210652 6.058546 0.000664
1728 575.418429 -0.208650 6.062802 0.000664
1729 575.560905 -0.202933 6.056439 0.000663
1730 575.651119 -0.206360 6.061454 0.000664
1731 575.684248 -0.210406 6.066475 0.000664
1732 575.689734 0.278662 6.053319 0.000663
1733 575.705125 0.251508 6.041967 0.000662
1734 576.252094 0.270380 6.098579 0.000668
1735 576.267815 0.535935 6.044207 0.000662
1736 576.286727 -0.220113 6.040308 0.000662
1737 576.313008 -0.219313 6.045774 0.000662
1738 576.321280 -0.235009 6.033866 0.000661
1739 576.404763 -0.218581 6.084238 0.000666
1740 576.416638 0.594072 6.021958 0.000660
1741 576.481938 -0.213035 6.023434 0.000660
1742 576.485437 0.237926 6.016442 0.000659
1743 576.513738 0.207432 6.008201 0.000658
1744 576.681802 0.214226 6.013160 0.000659
1745 576.774088 0.262474 6.027445 0.000660
1746 576.819170 0.364845 6.017885 0.000659
1747 576.837695 0.235417 6.033294 0.000661
1748 576.842166 -0.375853 6.017650 0.000659
1749 577.918384 0.248998 6.126174 0.000671
1750 578.005414 -0.770306 6.033595 0.000661
1751 578.017049 0.235395 6.023303 0.000660
1752 578.049436 -0.225347 6.014052 0.000659
1753 579.256909 0.214599 6.026888 0.000660
1754 579.297100 0.314027 6.015636 0.000659
1755 579.303912 0.218063 6.007406 0.000658
1756 579.338264 -0.217341 6.000788 0.000657
1757 580.238508 -0.207363 6.022571 0.000660
1758 580.266453 -0.366480 6.003734 0.000658
1759 580.295785 0.231574 5.993422 0.000656
1760 580.311308 0.211764 5.988011 0.000656
1761 581.356970 0.205617 6.019315 0.000659
1762 581.367181 0.287257 6.005813 0.000658
1763 581.417059 -0.294393 5.992055 0.000656
1764 581.427073 -0.223195 5.992059 0.000656
1765 581.563773 -0.289266 5.982503 0.000655
1766 581.848362 -0.204009 6.041996 0.000662
1767 581.853565 0.604470 5.984502 0.000655
1768 581.858295 -0.269167 5.988236 0.000656
1769 581.861683 -0.260405 5.975732 0.000655
1770 582.954366 -0.206320 5.982579 0.000655
1771 582.973732 -0.400214 5.954788 0.000652
1772 583.176272 0.202668 5.949114 0.000652
1773 583.501025 0.200054 5.942639 0.000651
1774 584.627868 0.209321 5.933682 0.000650
1775 585.093288 -0.212120 5.934392 0.000650
1776 585.224196 -0.219775 5.941651 0.000651
1777 585.756384 -0.225563 5.938013 0.000650
1778 585.763378 -0.218485 5.926435 0.000649
1779 585.865268 0.217335 5.913264 0.000648
1780 585.965370 0.215020 5.905101 0.000647
1781 586.230971 -0.229617 5.933784 0.000650
1782 586.240676 -0.365237 5.911991 0.000648
1783 586.469209 0.231844 5.911025 0.000647
1784 586.499985 -0.249465 5.894202 0.000646
1785 586.565491 0.224665 5.889609 0.000645
1786 586.589916 -0.199405 5.882648 0.000644
1787 586.974485 -0.199194 5.877887 0.000644
1788 586.988395 -0.198979 5.865756 0.000642
1789 587.160896 -0.198959 5.857620 0.000642
1790 588.156087 -0.206025 5.848320 0.000641
1791 588.426536 -0.198541 5.844136 0.000640
1792 588.922442 -0.197453 5.864669 0.000642
1793 588.935520 -0.362749 5.845811 0.000640
1794 588.969900 -0.196134 5.841169 0.000640
1795 589.329434 0.198185 5.839101 0.000640
1796 589.570213 0.230731 5.843775 0.000640
1797 589.574244 0.241773 5.836507 0.000639
1798 589.846517 0.244797 5.834834 0.000639
1799 590.036037 -0.263236 5.808781 0.000636
1800 590.380247 0.222441 5.840663 0.000640
1801 590.384195 -0.445004 5.807699 0.000636
1802 590.434844 -0.247082 5.799925 0.000635
1803 591.108262 -0.205772 5.872283 0.000643
1804 591.120307 0.532855 5.826804 0.000638
1805 591.131396 0.344388 5.805362 0.000636
1806 591.221356 0.208597 5.804329 0.000636
1807 591.963115 0.203863 5.802042 0.000635
1808 592.096489 -0.209757 5.810318 0.000636
1809 592.197443 0.226884 5.800299 0.000635
1810 592.210735 -0.198551 5.791172 0.000634
1811 592.321613 0.197329 5.787912 0.000634
1812 592.431184 -0.195910 5.781199 0.000633
1813 592.679759 0.195006 5.770135 0.000632
1814 592.749678 -0.204605 5.765106 0.000631
1815 592.753079 0.193789 5.764868 0.000631
1816 592.753930 -0.206016 5.757471 0.000631
1817 594.049308 0.192787 5.760648 0.000631
1818 594.132986 -0.200778 5.753654 0.000630
1819 594.184543 0.205094 5.759181 0.000631
1820 594.189959 0.304046 5.747130 0.000629
1821 594.211461 -0.223578 5.736679 0.000628
1822 594.511362 -0.191729 5.735313 0.000628
1823 595.620530 0.195609 5.723436 0.000627
1824 595.691411 -0.204041 5.711891 0.000626
1825 595.699066 0.190621 5.704678 0.000625
1826 595.946277 0.190302 5.715922 0.000626
1827 596.008258 0.274403 5.710267 0.000625
1828 596.491551 -0.204377 5.709282 0.000625
1829 596.722100 0.212146 5.690751 0.000623
1830 596.766381 -0.203021 5.699650 0.000624
1831 596.771326 -0.294910 5.682770 0.000622
1832 597.383147 0.220969 5.680088 0.000622
1833 597.919818 -0.194353 5.675504 0.000622
1834 599.049454 -0.189678 5.729899 0.000628
1835 599.068000 -0.516955 5.684556 0.000623
1836 599.126636 -0.261587 5.666717 0.000621
1837 599.332096 -0.232795 5.669288 0.000621
1838 599.337466 -0.279019 5.656984 0.000620
1839 599.340759 -0.189639 5.650769 0.000619
1840 600.852456 0.188805 5.648460 0.000619
1841 601.085908 0.228412 5.702523 0.000625
1842 601.102681 -0.576948 5.648076 0.000619
1843 601.146503 -0.213326 5.641727 0.000618
1844 601.262357 -0.187585 5.634120 0.000617
1845 601.630831 0.186817 5.637978 0.000618
1846 601.638818 -0.233240 5.650037 0.000619
1847 601.677706 0.245805 5.642738 0.000618
1848 601.678818 0.211445 5.633014 0.000617
1849 601.773624 0.204249 5.653381 0.000619
1850 601.778349 0.328303 5.632191 0.000617
1851 602.022331 -0.198209 5.644627 0.000618
1852 602.024558 -0.204328 5.637985 0.000618
1853 602.094509 -0.201667 5.641510 0.000618
1854 602.140517 0.245190 5.640705 0.000618
1855 602.173978 -0.263476 5.677093 0.000622
1856 602.178419 -0.551951 5.621033 0.000616
1857 602.185764 -0.203705 5.611637 0.000615
1858 602.500214 -0.196510 5.645930 0.000618
1859 602.506162 -0.421362 5.615791 0.000615
1860 602.646811 -0.195645 5.618930 0.000615
1861 602.670275 -0.215603 5.612370 0.000615
1862 603.340504 0.190621 5.612905 0.000615
1863 603.630278 0.186083 5.606126 0.000614
1864 603.668956 0.185613 5.598455 0.000613
1865 605.168571 0.185009 5.589361 0.000612
1866 605.739205 0.184287 5.581864 0.000611
1867 605.783879 0.188529 5.581406 0.000611
1868 605.807510 -0.186237 5.581982 0.000611
1869 605.824729 -0.212820 5.572724 0.000610
1870 605.887150 -0.190946 5.568831 0.000610
1871 606.060534 -0.182484 5.562951 0.000609
1872 606.122680 -0.187021 5.560860 0.000609
1873 606.197415 -0.182674 5.557996 0.000609
1874 607.296176 -0.181818 5.568044 0.000610
1875 607.353399 0.283042 5.566432 0.000610
1876 607.377020 -0.190768 5.565000 0.000610
1877 607.457515 -0.185375 5.592077 0.000612
1878 607.470184 -0.454956 5.567578 0.000610
1879 607.489251 0.284048 5.554354 0.000608
1880 608.528416 0.194385 5.541402 0.000607
1881 608.721237 -0.180587 5.551960 0.000608
1882 608.737793 -0.282705 5.538245 0.000607
1883 608.751614 0.224707 5.532827 0.000606
1884 609.290635 0.192896 5.527163 0.000605
1885 609.444363 0.180442 5.518658 0.000604
1886 610.185892 0.181869 5.521432 0.000605
1887 610.313926 0.181794 5.519183 0.000605
1888 610.512031 0.206098 5.513321 0.000604
1889 610.520504 0.184698 5.510297 0.000604
1890 611.043346 -0.180117 5.517389 0.000604
1891 611.121734 0.271163 5.523309 0.000605
1892 611.137853 0.243193 5.515596 0.000604
1893 611.202374 -0.260206 5.505450 0.000603
1894 611.215596 -0.211603 5.499124 0.000602
1895 611.944403 -0.188866 5.513529 0.000604
1896 611.973831 0.196375 5.500952 0.000603
1897 612.617977 0.192330 5.516692 0.000604
1898 612.657545 -0.258920 5.513376 0.000604
1899 612.671149 0.250975 5.501592 0.000603
1900 612.738605 0.236451 5.500786 0.000602
1901 612.765371 -0.241299 5.490766 0.000601
1902 612.937153 0.188022 5.484728 0.000601
1903 613.763513 0.191021 5.498593 0.000602
1904 613.788047 -0.235508 5.493933 0.000602
1905 614.247724 0.186869 5.507601 0.000603
1906 614.376856 -0.238187 5.491727 0.000602
1907 614.381824 -0.183872 5.488603 0.000601
1908 615.297748 -0.180035 5.485688 0.000601
1909 615.353440 0.241207 5.478859 0.000600
1910 615.866223 -0.187450 5.467863 0.000599
1911 617.112104 -0.179398 5.463291 0.000598
1912 617.121270 -0.197869 5.451834 0.000597
1913 617.340926 -0.183258 5.445710 0.000596
1914 618.441642 0.179337 5.442488 0.000596
1915 618.868744 -0.203366 5.437156 0.000596
1916 618.938971 -0.187740 5.422893 0.000594
1917 621.942687 0.179530 5.433985 0.000595
1918 621.959069 0.354838 5.413373 0.000593
1919 622.034430 -0.196296 5.405537 0.000592
1920 622.214722 0.185589 5.405296 0.000592
1921 622.371755 0.179106 5.405594 0.000592
1922 622.636299 0.185446 5.413418 0.000593
1923 622.649324 -0.226545 5.410205 0.000593
1924 623.015368 0.185250 5.417194 0.000593
1925 623.025914 -0.255403 5.402899 0.000592
1926 623.044853 -0.194344 5.402867 0.000592
1927 623.062369 0.188874 5.412059 0.000593
1928 623.073938 0.294343 5.403696 0.000592
1929 623.083668 -0.208425 5.397847 0.000591
1930 623.219116 0.178313 5.391092 0.000590
1931 623.612165 -0.177713 5.409445 0.000592
1932 623.700506 -0.252798 5.403322 0.000592
1933 623.700786 0.216999 5.395979 0.000591
1934 623.713630 0.175798 5.402617 0.000592
1935 623.716641 0.248744 5.392419 0.000591
1936 624.505741 0.187280 5.400370 0.000591
1937 624.508089 0.212134 5.392809 0.000591
1938 624.542916 -0.198486 5.384684 0.000590
1939 624.825067 -0.192497 5.389666 0.000590
1940 624.897356 0.215703 5.382458 0.000590
1941 625.130884 -0.192586 5.382128 0.000589
1942 625.194804 0.204063 5.373102 0.000589
1943 625.312633 -0.196868 5.372077 0.000588
1944 625.722825 -0.181920 5.363164 0.000587
1945 625.785160 0.173761 5.356190 0.000587
1946 625.950874 -0.172620 5.348663 0.000586
1947 625.972376 0.188764 5.339930 0.000585
1948 627.384066 -0.177385 5.346652 0.000586
1949 627.401974 -0.213192 5.339622 0.000585
1950 627.458888 -0.205034 5.335011 0.000584
1951 627.678896 -0.190676 5.334052 0.000584
1952 627.736323 0.177876 5.338649 0.000585
1953 627.750684 0.241532 5.328725 0.000584
1954 628.191937 -0.176569 5.337950 0.000585
1955 628.206642 -0.270649 5.326417 0.000583
1956 628.400793 0.201890 5.329201 0.000584
1957 628.659101 0.216294 5.381299 0.000589
1958 628.687275 0.555661 5.327173 0.000583
1959 628.693671 -0.213523 5.319657 0.000583
1960 628.698267 0.190969 5.321885 0.000583
1961 628.701178 0.223887 5.314918 0.000582
1962 628.726960 -0.214341 5.310775 0.000582
1963 628.813120 -0.186374 5.316273 0.000582
1964 629.095107 0.182816 5.307125 0.000581
1965 629.168945 0.181795 5.304345 0.000581
1966 629.171736 0.232813 5.298328 0.000580
1967 629.175912 -0.183560 5.284556 0.000579
1968 629.521577 0.180118 5.280883 0.000578
1969 629.759651 0.177410 5.266232 0.000577
1970 631.142920 0.176298 5.267296 0.000577
1971 631.156205 0.207860 5.259237 0.000576
1972 631.166363 -0.175537 5.255811 0.000576
1973 631.801001 0.185887 5.278260 0.000578
1974 631.806780 -0.287938 5.254633 0.000576
1975 632.649825 0.186964 5.251147 0.000575
1976 632.739028 -0.175077 5.270078 0.000577
1977 632.760588 0.338647 5.258100 0.000576
1978 632.769514 0.226450 5.248200 0.000575
1979 633.437317 -0.173905 5.244023 0.000574
1980 634.222517 -0.171854 5.242615 0.000574
1981 634.230615 0.208621 5.233581 0.000573
1982 634.613059 0.170831 5.240121 0.000574
1983 634.725701 -0.180187 5.235145 0.000573
1984 634.847878 0.178311 5.232964 0.000573
1985 634.873459 0.170323 5.235391 0.000573
1986 634.888862 -0.175443 5.229127 0.000573
1987 634.905707 0.170132 5.230681 0.000573
1988 637.222689 -0.169321 5.246509 0.000575
1989 637.234045 0.238263 5.238255 0.000574
1990 637.280796 0.220320 5.227716 0.000573
1991 637.865059 -0.175388 5.232995 0.000573
1992 637.877695 0.305125 5.215525 0.000571
1993 638.021246 0.167523 5.213307 0.000571
1994 638.133459 -0.197687 5.215918 0.000571
1995 638.615911 0.176573 5.228018 0.000573
1996 638.618975 -0.247618 5.218033 0.000572
1997 638.648495 -0.183330 5.213608 0.000571
1998 638.697204 -0.189458 5.243125 0.000574
1999 638.699434 -0.437052 5.205079 0.000570
2000 639.241624 0.174821 5.201481 0.000570
2001 639.270960 -0.166846 5.198415 0.000569
2002 639.362617 -0.183449 5.197532 0.000569
2003 639.395888 -0.177201 5.190959 0.000569
2004 639.758926 -0.166015 5.190933 0.000569
2005 639.821187 -0.176781 5.187834 0.000568
2006 639.848709 -0.177016 5.183429 0.000568
2007 639.862187 0.220323 5.173320 0.000567
2008 639.866252 0.165927 5.167855 0.000566
2009 639.982309 0.165641 5.164573 0.000566
2010 639.999282 0.175841 5.166794 0.000566
2011 640.062658 0.194769 5.159226 0.000565
2012 640.116603 0.185401 5.155259 0.000565
2013 640.738995 0.168045 5.213522 0.000571
2014 640.746662 -0.355355 5.184124 0.000568
2015 640.755367 -0.289331 5.170784 0.000566
2016 640.758798 0.237292 5.158682 0.000565
2017 640.789947 -0.181163 5.166010 0.000566
2018 640.797403 0.254000 5.153344 0.000564
2019 640.804621 -0.164983 5.149743 0.000564
2020 641.380558 0.164134 5.155838 0.000565
2021 641.403070 -0.213526 5.149264 0.000564
2022 641.437336 -0.232456 5.141362 0.000563
2023 641.468831 0.186467 5.135177 0.000562
2024 642.465601 0.182650 5.132632 0.000562
2025 642.520296 0.201679 5.135275 0.000562
2026 642.528200 -0.188733 5.131569 0.000562
2027 642.535515 -0.166567 5.127060 0.000562
2028 642.626494 -0.181057 5.127117 0.000562
2029 644.039675 -0.167756 5.139882 0.000563
2030 644.082531 0.246728 5.183630 0.000568
2031 644.091244 0.422400 5.148529 0.000564
2032 644.101580 0.340967 5.126522 0.000562
2033 644.147938 -0.169698 5.123191 0.000561
2034 644.227017 0.163257 5.155614 0.000565
2035 644.234357 0.444744 5.120629 0.000561
2036 644.243727 0.174943 5.119126 0.000561
2037 644.328984 0.164648 5.117359 0.000560
2038 645.724229 0.179446 5.148868 0.000564
2039 645.778638 -0.327562 5.140727 0.000563
2040 645.786684 0.295657 5.119627 0.000561
2041 645.818378 0.225400 5.113795 0.000560
2042 646.261575 -0.162541 5.108740 0.000560
2043 646.264775 -0.173930 5.106546 0.000559
2044 646.302352 -0.162507 5.101836 0.000559
2045 647.306876 -0.162164 5.102117 0.000559
2046 647.964154 0.161599 5.100380 0.000559
2047 648.145721 -0.176773 5.100692 0.000559
2048 648.152666 -0.203613 5.097535 0.000558
2049 648.177203 0.184708 5.090412 0.000558
2050 648.262915 -0.160385 5.084056 0.000557
2051 648.569917 -0.160073 5.084849 0.000557
2052 648.601899 0.213619 5.081827 0.000557
2053 648.662725 -0.174002 5.089136 0.000557
2054 648.697826 0.239098 5.075541 0.000556
2055 649.042962 0.177136 5.072393 0.000556
2056 649.485230 0.168736 5.072491 0.000556
2057 650.079186 0.173245 5.074299 0.000556
2058 650.212425 0.186827 5.070162 0.000555
2059 650.357875 0.161399 5.072617 0.000556
2060 650.401527 0.160002 5.071522 0.000555
2061 650.699711 -0.167614 5.104990 0.000559
2062 650.707644 -0.336045 5.084415 0.000557
2063 650.731070 0.324829 5.143092 0.000563
2064 650.748315 -0.584243 5.080996 0.000557
2065 650.801193 0.197124 5.101478 0.000559
2066 650.819681 -0.352111 5.069668 0.000555
2067 650.908649 -0.213994 5.081279 0.000557
2068 651.043038 -0.234652 5.084842 0.000557
2069 651.054119 0.255778 5.071734 0.000556
2070 651.238799 0.236516 5.071525 0.000555
2071 652.087061 -0.185914 5.078149 0.000556
2072 652.119220 0.258109 5.076362 0.000556
2073 652.126775 0.239937 5.061920 0.000554
2074 652.147730 -0.181083 5.056027 0.000554
2075 652.266399 -0.173909 5.051102 0.000553
2076 652.953716 0.172469 5.083215 0.000557
2077 652.960267 -0.354525 5.086296 0.000557
2078 652.965115 0.386296 5.059029 0.000554
2079 652.989807 -0.214704 5.058282 0.000554
2080 653.266593 0.166853 5.068819 0.000555
2081 653.270418 0.243353 5.050642 0.000553
2082 653.320448 -0.164486 5.052898 0.000553
2083 653.355227 0.164339 5.047872 0.000553
2084 654.003738 -0.168948 5.078780 0.000556
2085 654.021064 0.445860 5.068951 0.000555
2086 654.093740 -0.347002 5.053318 0.000553
2087 654.111631 -0.171428 5.051511 0.000553
2088 654.796597 -0.179306 5.062354 0.000554
2089 654.806708 -0.280945 5.044890 0.000553
2090 654.874177 -0.173847 5.043159 0.000552
2091 655.046782 0.172411 5.037760 0.000552
2092 656.067787 -0.174952 5.054442 0.000554
2093 656.083236 0.221360 5.040416 0.000552
2094 656.131848 -0.161786 5.032050 0.000551
2095 656.251188 0.161259 5.032693 0.000551
2096 656.276694 0.175430 5.032954 0.000551
2097 656.364885 -0.162948 5.031870 0.000551
2098 656.395913 0.158758 5.026405 0.000551
2099 656.457838 -0.158547 5.018354 0.000550
2100 657.245318 -0.158460 5.024596 0.000550
2101 657.333069 -0.165125 5.018371 0.000550
2102 657.359697 -0.164243 5.020921 0.000550
2103 657.361515 0.208761 5.012069 0.000549
2104 657.385125 0.184933 5.007082 0.000548
2105 657.444619 0.184632 5.010617 0.000549
2106 658.339804 0.172593 5.013719 0.000549
2107 658.341959 0.183024 5.007004 0.000548
2108 658.678885 0.159648 5.003844 0.000548
2109 658.802006 0.164932 5.005118 0.000548
2110 658.834138 0.200614 4.999772 0.000548
2111 658.942142 -0.174020 4.988312 0.000546
2112 658.952428 -0.168599 4.982201 0.000546
2113 659.062962 0.159545 4.979259 0.000545
2114 659.692325 0.159290 4.986145 0.000546
2115 660.255016 -0.171830 4.977940 0.000545
2116 660.426486 -0.159065 4.969857 0.000544
2117 660.710148 -0.164299 4.964761 0.000544
2118 660.924904 -0.158292 4.971593 0.000545
2119 660.941844 0.239830 4.956981 0.000543
2120 661.590269 -0.158058 4.956441 0.000543
2121 661.822866 -0.156598 4.952304 0.000542
2122 661.881961 0.157420 4.950951 0.000542
2123 661.891642 0.201511 4.948681 0.000542
2124 661.923876 0.168794 4.944696 0.000542
2125 661.929223 0.167197 4.933635 0.000540
2126 662.302030 -0.158265 4.937942 0.000541
2127 662.349853 -0.214074 4.936761 0.000541
2128 662.444733 0.157417 4.926312 0.000540
2129 664.215026 -0.155744 4.932869 0.000540
2130 664.221673 -0.163916 4.925442 0.000539
2131 666.205749 -0.160594 4.960058 0.000543
2132 666.223642 -0.394464 4.945440 0.000542
2133 666.241100 -0.277116 4.930757 0.000540
2134 666.305554 0.189735 4.923730 0.000539
2135 666.750396 -0.185268 4.929233 0.000540
2136 666.761917 0.211050 4.915807 0.000538
2137 667.290583 0.171144 4.920017 0.000539
2138 667.301142 0.169458 4.909845 0.000538
2139 667.355506 -0.166712 4.904236 0.000537
2140 667.436692 -0.158842 4.900570 0.000537
2141 667.458093 0.158775 4.897843 0.000536
2142 667.495110 -0.157680 4.893848 0.000536
2143 667.520241 0.161078 4.892846 0.000536
2144 667.534103 -0.174384 4.887504 0.000535
2145 667.644564 0.157217 4.885481 0.000535
2146 667.870403 0.154942 4.886748 0.000535
2147 668.191825 0.156928 4.879305 0.000534
2148 668.291002 -0.173477 4.878094 0.000534
2149 668.356970 0.235284 4.870633 0.000533
2150 668.952399 -0.159193 4.865114 0.000533
2151 669.528393 -0.154933 4.857024 0.000532
2152 669.716862 -0.153476 4.871384 0.000534
2153 669.718603 -0.218350 4.864675 0.000533
2154 669.733410 0.227021 4.862105 0.000533
2155 669.736965 -0.183041 4.858053 0.000532
2156 669.745285 -0.191089 4.855177 0.000532
2157 670.359625 -0.161832 4.863905 0.000533
2158 670.423912 -0.226287 4.860407 0.000532
2159 670.429890 0.247141 4.849378 0.000531
2160 670.449980 -0.185240 4.844556 0.000531
2161 670.646774 0.152173 4.850094 0.000531
2162 671.351232 0.158299 4.864609 0.000533
2163 671.375031 -0.209057 4.854689 0.000532
2164 671.582058 0.186280 4.845249 0.000531
2165 671.682514 -0.175620 4.847408 0.000531
2166 672.850602 0.166948 4.852875 0.000532
2167 672.856797 -0.176866 4.850608 0.000531
2168 673.282544 -0.162266 4.848809 0.000531
2169 673.290618 0.157423 4.843560 0.000531
2170 673.478729 0.159307 4.868573 0.000533
2171 673.482881 0.270849 4.863370 0.000533
2172 673.483315 0.285877 4.847721 0.000531
2173 673.577304 0.163411 4.844189 0.000531
2174 673.615682 -0.155961 4.843443 0.000530
2175 674.393086 0.157084 4.838098 0.000530
2176 674.561467 -0.152016 4.837132 0.000530
2177 675.054838 -0.151560 4.836866 0.000530
2178 675.082656 -0.158298 4.833186 0.000529
2179 675.716056 -0.153887 4.830660 0.000529
2180 675.886718 0.152437 4.824453 0.000528
2181 675.902463 -0.149807 4.819091 0.000528
2182 676.665703 -0.149676 4.830248 0.000529
2183 676.673987 0.222631 4.820000 0.000528
2184 676.679802 -0.163483 4.815396 0.000527
2185 676.683141 0.165136 4.810743 0.000527
2186 677.715246 -0.155326 4.811621 0.000527
2187 677.736292 0.167302 4.804691 0.000526
2188 679.023832 -0.149017 4.804484 0.000526
2189 679.063907 0.153600 4.817122 0.000528
2190 679.084128 -0.273440 4.803574 0.000526
2191 679.753434 -0.149329 4.805851 0.000526
2192 679.794128 0.179757 4.880687 0.000535
2193 679.799441 -0.570370 4.808999 0.000527
2194 680.061681 -0.177443 4.849789 0.000531
2195 680.081526 -0.442744 4.806770 0.000526
2196 680.091990 -0.161002 4.802707 0.000526
2197 682.035644 0.149035 4.813905 0.000527
2198 682.049089 -0.280399 4.800678 0.000526
2199 682.052353 0.173103 4.794416 0.000525
2200 682.204724 0.148537 4.792805 0.000525
2201 682.321630 0.150916 4.789452 0.000525
2202 682.358157 0.150341 4.791062 0.000525
2203 682.544681 0.148473 4.791829 0.000525
2204 682.565778 -0.153833 4.788853 0.000525
2205 682.755086 -0.148691 4.785460 0.000524
2206 682.905859 -0.147992 4.789167 0.000525
2207 682.967785 -0.148464 4.804244 0.000526
2208 682.975596 -0.265985 4.787055 0.000524
2209 682.983015 -0.248468 4.775586 0.000523
2210 682.996401 0.161280 4.770253 0.000522
2211 683.191512 -0.147937 4.776428 0.000523
2212 683.209984 0.152448 4.774192 0.000523
2213 683.227197 -0.196839 4.769987 0.000522
2214 684.665835 0.166518 4.784443 0.000524
2215 684.700281 0.267082 4.769064 0.000522
2216 684.767396 0.172482 4.804883 0.000526
2217 684.781419 0.404698 4.772692 0.000523
2218 684.912899 0.172114 4.769439 0.000522
2219 684.980177 0.163513 4.776717 0.000523
2220 684.995053 -0.244452 4.764181 0.000522
2221 684.999216 0.152226 4.762599 0.000522
2222 685.417266 -0.151386 4.756542 0.000521
2223 685.920373 0.147730 4.762002 0.000522
2224 685.923389 -0.193376 4.753094 0.000521
2225 685.927424 -0.173925 4.750827 0.000520
2226 686.439113 -0.147552 4.742912 0.000519
2227 686.882203 -0.146717 4.739948 0.000519
2228 687.158450 -0.146467 4.803724 0.000526
2229 687.162215 0.575688 4.734752 0.000519
2230 687.320371 -0.153483 4.763617 0.000522
2231 687.334761 0.280482 4.738322 0.000519
2232 687.340192 -0.161176 4.734848 0.000519
2233 688.110542 -0.154738 4.740103 0.000519
2234 688.115528 -0.175400 4.738076 0.000519
2235 688.138019 0.202603 4.743517 0.000520
2236 688.182834 0.171304 4.755539 0.000521
2237 688.187700 -0.315427 4.738599 0.000519
2238 688.394319 -0.180623 4.760374 0.000521
2239 688.399303 0.327338 4.733539 0.000518
2240 688.409820 0.169654 4.732604 0.000518
2241 688.418296 0.173655 4.725965 0.000518
2242 688.567961 -0.156861 4.725150 0.000518
2243 688.573193 0.234619 4.719223 0.000517
2244 688.573505 0.170051 4.713554 0.000516
2245 688.814985 -0.162034 4.712059 0.000516
2246 688.829442 0.218234 4.711447 0.000516
2247 688.857659 -0.246935 4.701531 0.000515
2248 689.638168 0.153939 4.716188 0.000517
2249 689.654211 -0.218536 4.712709 0.000516
2250 689.656815 0.284828 4.697323 0.000514
2251 689.680033 0.162621 4.690128 0.000514
2252 689.701073 0.157696 4.696861 0.000514
2253 689.703395 -0.212967 4.688058 0.000513
2254 689.708324 0.152692 4.681877 0.000513
2255 689.748736 0.155896 4.677219 0.000512
2256 689.991104 0.147178 4.677708 0.000512
2257 689.994355 -0.168951 4.671716 0.000512
2258 690.032642 0.145977 4.669291 0.000511
2259 690.071272 -0.153281 4.670905 0.000512
2260 690.076351 -0.155392 4.664582 0.000511
2261 690.108017 0.152250 4.661220 0.000511
2262 690.139957 -0.161761 4.663318 0.000511
2263 690.197979 0.153289 4.657159 0.000510
2264 690.620205 -0.151817 4.658004 0.000510
2265 690.627194 -0.206620 4.649846 0.000509
2266 690.630441 0.174009 4.643868 0.000509
2267 690.833722 0.150545 4.643516 0.000509
2268 690.843742 0.174545 4.640674 0.000508
2269 690.939689 -0.158583 4.639573 0.000508
2270 691.678142 0.152091 4.660004 0.000510
2271 691.697239 -0.306275 4.644213 0.000509
2272 691.730791 -0.165060 4.641227 0.000508
2273 691.766621 0.168522 4.637360 0.000508
2274 694.837867 0.150911 4.636683 0.000508
2275 694.891881 0.173966 4.632067 0.000507
2276 694.935939 0.169702 4.627473 0.000507
2277 696.349254 0.152164 4.644953 0.000509
2278 696.362989 0.342203 4.620283 0.000506
2279 696.487334 0.148428 4.615109 0.000505
2280 697.284344 0.144984 4.618246 0.000506
2281 697.293554 -0.197827 4.611462 0.000505
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2283 697.429252 -0.153415 4.620610 0.000506
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2285 697.431803 -0.223933 4.600660 0.000504
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2289 699.146818 0.144595 4.590949 0.000503
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2291 699.516451 -0.146827 4.599361 0.000504
2292 699.521632 -0.281424 4.580700 0.000502
2293 700.193997 0.150929 4.592414 0.000503
2294 700.197145 0.233262 4.579791 0.000502
2295 700.260671 0.147514 4.579354 0.000502
2296 700.907342 -0.144298 4.574718 0.000501
2297 701.074017 0.161760 4.568916 0.000500
2298 701.258149 0.150285 4.568535 0.000500
2299 701.717981 0.144171 4.569523 0.000500
2300 701.720432 0.162672 4.561710 0.000500
2301 701.837377 0.148614 4.560316 0.000499
2302 702.478385 0.143824 4.555295 0.000499
2303 702.977658 0.142856 4.551293 0.000498
2304 702.998219 0.143395 4.545011 0.000498
2305 703.074903 0.140783 4.543235 0.000498
2306 703.763308 0.140765 4.547078 0.000498
2307 703.792846 -0.199574 4.536313 0.000497
2308 703.801296 -0.151037 4.531001 0.000496
2309 704.802434 -0.140529 4.532531 0.000496
2310 704.827860 0.213745 4.529423 0.000496
2311 705.210415 -0.140434 4.537083 0.000497
2312 705.236596 -0.169083 4.534336 0.000497
2313 705.444883 -0.157315 4.528418 0.000496
2314 705.447021 -0.140235 4.524041 0.000496
2315 705.662945 -0.152434 4.648634 0.000509
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2319 705.752930 -0.154558 4.522085 0.000495
2320 705.793312 0.139613 4.512953 0.000494
2321 705.802226 0.139558 4.507515 0.000494
2322 705.804356 0.139287 4.507105 0.000494
2323 705.804838 -0.187088 4.501153 0.000493
2324 706.929718 -0.139255 4.498112 0.000493
2325 707.160666 0.144612 4.499775 0.000493
2326 707.209166 -0.145178 4.500766 0.000493
2327 707.235745 0.162773 4.498320 0.000493
2328 707.263165 -0.147616 4.497247 0.000493
2329 707.804907 -0.142117 4.497719 0.000493
2330 707.830675 0.146316 4.493122 0.000492
2331 708.049008 -0.139138 4.491903 0.000492
2332 708.051552 0.138990 4.488567 0.000492
2333 708.451531 -0.142106 4.514234 0.000494
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2335 708.472101 -0.253458 4.482171 0.000491
2336 708.539025 -0.138882 4.480556 0.000491
2337 708.934695 0.138692 4.498645 0.000493
2338 708.937797 -0.192908 4.487900 0.000492
2339 708.950196 0.153096 4.480986 0.000491
2340 709.706202 -0.142478 4.499767 0.000493
2341 709.710044 0.244596 4.487286 0.000491
2342 709.717343 -0.220423 4.477123 0.000490
2343 710.335482 0.141688 4.477716 0.000490
2344 710.351428 0.194946 4.468428 0.000489
2345 710.802233 -0.148533 4.465009 0.000489
2346 711.654484 0.138802 4.486314 0.000491
2347 711.656573 -0.308768 4.465461 0.000489
2348 711.661203 -0.152291 4.463237 0.000489
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28560 1029.874155 -0.000015 0.000382 0.000000
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28564 1029.874155 -0.000011 0.000382 0.000000
28565 1029.874155 -0.000011 0.000382 0.000000
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28579 1029.874155 0.000013 0.000381 0.000000
28580 1029.874155 -0.000013 0.000380 0.000000
28581 1029.874155 -0.000012 0.000381 0.000000
28582 1029.874155 0.000014 0.000380 0.000000
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28610 1029.874155 -0.000027 0.000377 0.000000
28611 1029.874155 -0.000012 0.000383 0.000000
28612 1029.874155 0.000047 0.000378 0.000000
28613 1029.874155 -0.000017 0.000377 0.000000
28614 1029.874155 -0.000011 0.000378 0.000000
28615 1029.874155 -0.000019 0.000377 0.000000
28616 1029.874155 -0.000016 0.000377 0.000000
28617 1029.874155 0.000010 0.000377 0.000000
28618 1029.874155 -0.000010 0.000376 0.000000
28619 1029.874155 -0.000010 0.000376 0.000000
28620 1029.874155 0.000010 0.000376 0.000000
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28660 1029.874156 -0.000015 0.000372 0.000000
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28664 1029.874156 0.000011 0.000372 0.000000
28665 1029.874156 -0.000011 0.000373 0.000000
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28667 1029.874156 0.000010 0.000372 0.000000
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28669 1029.874156 -0.000010 0.000372 0.000000
28670 1029.874156 -0.000016 0.000372 0.000000
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28673 1029.874156 0.000011 0.000372 0.000000
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28675 1029.874156 -0.000011 0.000371 0.000000
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28677 1029.874156 -0.000011 0.000372 0.000000
28678 1029.874156 0.000011 0.000372 0.000000
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28680 1029.874156 0.000012 0.000372 0.000000
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28685 1029.874156 0.000021 0.000372 0.000000
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28696 1029.874156 0.000011 0.000372 0.000000
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28699 1029.874156 -0.000011 0.000372 0.000000
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28705 1029.874156 -0.000011 0.000372 0.000000
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28710 1029.874156 -0.000011 0.000372 0.000000
28711 1029.874156 -0.000011 0.000372 0.000000
28712 1029.874156 -0.000011 0.000372 0.000000
28713 1029.874156 -0.000011 0.000372 0.000000
28714 1029.874156 0.000011 0.000372 0.000000
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28717 1029.874156 -0.000010 0.000372 0.000000
28718 1029.874156 0.000011 0.000372 0.000000
28719 1029.874156 0.000011 0.000371 0.000000
28720 1029.874156 0.000010 0.000371 0.000000
28721 1029.874156 0.000011 0.000371 0.000000
28722 1029.874156 0.000012 0.000371 0.000000
28723 1029.874156 0.000010 0.000371 0.000000
28724 1029.874156 -0.000010 0.000371 0.000000
28725 1029.874156 -0.000010 0.000371 0.000000
28726 1029.874156 -0.000010 0.000370 0.000000
28727 1029.874156 -0.000010 0.000370 0.000000
28728 1029.874156 -0.000010 0.000370 0.000000
28729 1029.874156 -0.000010 0.000370 0.000000
28730 1029.874156 -0.000011 0.000370 0.000000
28731 1029.874156 -0.000011 0.000371 0.000000
28732 1029.874156 0.000011 0.000370 0.000000
28733 1029.874156 -0.000011 0.000370 0.000000
28734 1029.874156 -0.000011 0.000370 0.000000
28735 1029.874156 0.000011 0.000370 0.000000
28736 1029.874156 0.000010 0.000370 0.000000
28737 1029.874156 -0.000010 0.000370 0.000000
28738 1029.874156 0.000010 0.000370 0.000000
28739 1029.874156 -0.000010 0.000370 0.000000
28740 1029.874156 0.000010 0.000369 0.000000
28741 1029.874156 0.000010 0.000369 0.000000
28742 1029.874156 -0.000010 0.000369 0.000000
28743 1029.874156 -0.000010 0.000369 0.000000
28744 1029.874156 0.000010 0.000369 0.000000
28745 1029.874156 0.000010 0.000369 0.000000
28746 1029.874156 -0.000014 0.000368 0.000000
28747 1029.874156 -0.000011 0.000368 0.000000
28748 1029.874156 0.000011 0.000368 0.000000
28749 1029.874156 -0.000011 0.000369 0.000000
28750 1029.874156 0.000011 0.000369 0.000000
28751 1029.874156 -0.000011 0.000369 0.000000
28752 1029.874156 -0.000011 0.000369 0.000000
28753 1029.874156 0.000010 0.000369 0.000000
28754 1029.874156 -0.000011 0.000369 0.000000
28755 1029.874156 0.000011 0.000369 0.000000
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28757 1029.874156 0.000011 0.000369 0.000000
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28760 1029.874156 -0.000010 0.000369 0.000000
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28764 1029.874156 0.000011 0.000368 0.000000
28765 1029.874156 -0.000011 0.000368 0.000000
28766 1029.874156 0.000010 0.000368 0.000000
28767 1029.874156 -0.000010 0.000368 0.000000
28768 1029.874156 0.000011 0.000367 0.000000
28769 1029.874156 0.000010 0.000367 0.000000
28770 1029.874156 0.000010 0.000367 0.000000
28771 1029.874156 0.000010 0.000367 0.000000
28772 1029.874156 -0.000010 0.000367 0.000000
28773 1029.874156 -0.000010 0.000367 0.000000
28774 1029.874156 -0.000011 0.000367 0.000000
28775 1029.874156 -0.000010 0.000367 0.000000
28776 1029.874156 -0.000012 0.000367 0.000000
28777 1029.874156 -0.000010 0.000367 0.000000
28778 1029.874156 0.000010 0.000370 0.000000
28779 1029.874156 0.000034 0.000367 0.000000
28780 1029.874156 0.000010 0.000368 0.000000
28781 1029.874156 0.000024 0.000367 0.000000
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28783 1029.874156 -0.000010 0.000366 0.000000
28784 1029.874156 0.000010 0.000366 0.000000
28785 1029.874156 0.000010 0.000366 0.000000
28786 1029.874156 -0.000010 0.000366 0.000000
28787 1029.874156 -0.000010 0.000365 0.000000
28788 1029.874156 0.000010 0.000365 0.000000
28789 1029.874156 -0.000010 0.000365 0.000000
28790 1029.874156 -0.000010 0.000365 0.000000
28791 1029.874156 0.000010 0.000365 0.000000
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28793 1029.874156 -0.000014 0.000365 0.000000
28794 1029.874156 0.000012 0.000364 0.000000
28795 1029.874156 -0.000010 0.000365 0.000000
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28799 1029.874156 0.000015 0.000364 0.000000
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28801 1029.874156 -0.000011 0.000364 0.000000
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28803 1029.874156 -0.000010 0.000364 0.000000
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28805 1029.874156 0.000010 0.000364 0.000000
28806 1029.874156 0.000010 0.000364 0.000000
28807 1029.874156 0.000010 0.000364 0.000000
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28809 1029.874156 -0.000010 0.000363 0.000000
28810 1029.874156 0.000010 0.000363 0.000000
28811 1029.874156 0.000012 0.000363 0.000000
28812 1029.874156 -0.000011 0.000363 0.000000
28813 1029.874156 -0.000011 0.000364 0.000000
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28815 1029.874156 -0.000011 0.000364 0.000000
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28818 1029.874156 -0.000013 0.000363 0.000000
28819 1029.874156 0.000011 0.000363 0.000000
28820 1029.874156 -0.000012 0.000363 0.000000
28821 1029.874156 -0.000011 0.000363 0.000000
28822 1029.874156 -0.000010 0.000363 0.000000
28823 1029.874156 -0.000010 0.000363 0.000000
28824 1029.874156 0.000011 0.000363 0.000000
28825 1029.874156 -0.000011 0.000363 0.000000
28826 1029.874156 -0.000010 0.000363 0.000000
28827 1029.874156 -0.000011 0.000364 0.000000
28828 1029.874156 -0.000014 0.000363 0.000000
28829 1029.874156 0.000010 0.000363 0.000000
28830 1029.874156 -0.000010 0.000363 0.000000
28831 1029.874156 -0.000010 0.000363 0.000000
28832 1029.874156 -0.000010 0.000363 0.000000
28833 1029.874156 -0.000012 0.000363 0.000000
28834 1029.874156 -0.000010 0.000363 0.000000
28835 1029.874156 -0.000014 0.000363 0.000000
28836 1029.874156 0.000011 0.000363 0.000000
28837 1029.874156 -0.000012 0.000363 0.000000
28838 1029.874156 -0.000014 0.000363 0.000000
28839 1029.874156 -0.000011 0.000363 0.000000
28840 1029.874156 -0.000012 0.000363 0.000000
28841 1029.874156 0.000010 0.000362 0.000000
28842 1029.874156 0.000010 0.000362 0.000000
28843 1029.874156 -0.000011 0.000362 0.000000
28844 1029.874156 0.000010 0.000362 0.000000
28845 1029.874156 0.000010 0.000362 0.000000
28846 1029.874156 -0.000010 0.000363 0.000000
28847 1029.874156 0.000018 0.000362 0.000000
28848 1029.874156 0.000010 0.000362 0.000000
28849 1029.874156 0.000010 0.000361 0.000000
28850 1029.874156 0.000010 0.000362 0.000000
28851 1029.874156 -0.000014 0.000361 0.000000
28852 1029.874156 0.000010 0.000361 0.000000
28853 1029.874156 -0.000010 0.000361 0.000000
28854 1029.874156 -0.000010 0.000361 0.000000
28855 1029.874156 -0.000010 0.000360 0.000000
28856 1029.874156 0.000010 0.000360 0.000000
28857 1029.874156 0.000010 0.000360 0.000000
28858 1029.874156 0.000010 0.000360 0.000000
28859 1029.874156 0.000010 0.000360 0.000000
28860 1029.874156 -0.000010 0.000360 0.000000
28861 1029.874156 0.000010 0.000360 0.000000
28862 1029.874156 -0.000011 0.000365 0.000000
28863 1029.874156 0.000036 0.000362 0.000000
28864 1029.874156 -0.000027 0.000360 0.000000
28865 1029.874156 0.000010 0.000361 0.000000
28866 1029.874156 0.000018 0.000360 0.000000
28867 1029.874156 -0.000010 0.000360 0.000000
Number of molecular orbitals : 104
Number of pi orbitals : 0
Number of occupied pi orbitals : 0
Number of virtual pi orbitals : 0
Number of sigma orbitals : 104
Number of occupied sigma orbitals : 15
Number of virtual sigma orbitals : 83
All MOs before the localization Average : 14.9140333254; Median : 13.3599312182; Variance : 47.5563421983; Standard deviation : 6.89611065734
All MOs after the localization Average : 3.4607794239; Median : 2.94029459079; Variance : 4.68716694364; Standard deviation : 2.16498659202
Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
-- 1 -- -- 2 -- -- 3 -- -- 4 --
1 7.17719 6.37159 0.0725716 0.0682527
2 7.17723 6.37162 0.0682527 0.0725716
3 6.37159 6.37203 0.101445 0.093863
4 6.37162 6.37209 0.093863 0.097653
5 6.37203 6.87458 0.0976534 0.0976534
6 6.37209 7.17719 0.097653 0.101445
7 8.09085 7.17723 3.75177 1.49553
8 10.3101 7.36436 1.88736 1.49558
9 11.7131 7.90555 2.20426 1.49586
10 12.046 8.09085 3.75178 1.49587
11 15.2504 8.5894 2.20198 1.57645
12 12.0243 8.8581 3.75182 1.57647
13 16.1997 8.99501 4.53763 1.5795
14 11.21 9.02782 2.1885 1.57954
15 9.7046 9.06075 2.18852 1.63438
16 8.8581 9.22226 1.88736 1.63443
17 10.5993 9.26832 2.20199 1.63719
18 10.2029 9.42128 2.20426 1.63721
19 9.02782 9.47687 3.75166 1.83604
20 10.1691 9.59314 4.53758 1.83609
21 9.63824 9.6169 2.04413 1.83748
22 9.59314 9.63824 7.77252 1.83753
23 10.0011 9.7046 6.6802 1.88736
24 9.42128 10.0011 2.89261 1.88736
25 8.5894 10.1023 6.63975 1.93587
26 6.87458 10.1074 1.5795 1.96371
27 7.36436 10.1691 2.18061 1.96379
28 7.90555 10.2029 1.57647 2.04413
29 9.26832 10.2919 3.29011 2.14117
30 15.126 10.3101 2.9086 2.14118
31 9.06075 10.5993 7.73585 2.18061
32 16.6516 10.7375 6.67975 2.18067
33 16.8006 10.9549 2.2786 2.1885
34 15.5607 11.1887 4.26417 2.18852
35 14.2628 11.21 3.42677 2.20198
36 17.3687 11.3649 2.98948 2.20199
37 13.2759 11.5144 4.43521 2.20426
38 12.8393 11.7131 2.99346 2.20426
39 9.22226 11.7189 4.26381 2.24008
40 13.3688 12.0243 1.83609 2.24017
41 9.6169 12.046 6.67946 2.2786
42 13.1635 12.0516 7.77265 2.27873
43 12.6226 12.4187 2.91865 2.44319
44 14.3448 12.4827 2.98759 2.44349
45 13.1223 12.6226 7.73373 2.87101
46 12.0516 12.8393 7.73381 2.87102
47 11.3649 12.9607 7.78781 2.89157
48 12.4187 13.0228 3.24478 2.89261
49 10.9549 13.1223 1.57954 2.90854
50 8.99501 13.1635 1.49587 2.9086
51 11.1887 13.2759 1.93587 2.91858
52 10.2919 13.3511 1.63443 2.91865
53 10.7375 13.3688 1.96371 2.96194
54 12.9607 13.4471 1.63721 2.96203
55 13.3511 13.5868 2.99807 2.98759
56 13.5868 13.6536 3.29004 2.98948
57 17.6008 13.9301 1.63719 2.99104
58 12.4827 13.9765 3.09732 2.99346
59 14.2638 14.2628 2.96203 2.99801
60 15.9206 14.2638 7.73599 2.99807
61 13.4471 14.3448 1.49553 3.09724
62 17.669 14.4893 6.64038 3.09732
63 15.5404 14.5851 2.24017 3.24478
64 9.47687 14.7749 3.24479 3.24479
65 14.7749 15.0663 2.87102 3.29004
66 18.5928 15.126 1.57645 3.29011
67 10.1023 15.1471 1.83604 3.35619
68 13.0228 15.2504 2.89157 3.35636
69 15.7057 15.2684 7.78776 3.42677
70 13.9301 15.5404 6.67971 3.42694
71 15.0663 15.5607 4.40871 3.75166
72 16.8324 15.7057 1.49586 3.75177
73 11.5144 15.9206 1.63438 3.75178
74 10.1074 16.1997 4.26186 3.75182
75 13.6536 16.6516 2.99801 4.26177
76 15.1471 16.8006 2.90854 4.26186
77 15.2684 16.8324 4.43527 4.26381
78 13.9765 17.3687 2.44319 4.26417
79 14.4893 17.6008 1.96379 4.40861
80 11.7189 17.669 3.09724 4.40871
81 20.2962 18.4767 1.83753 4.43521
82 20.0768 18.5928 6.63958 4.43527
83 14.5851 18.8023 1.83748 4.53758
84 21.0531 19.5073 7.92832 4.53763
85 19.5073 19.7077 6.63999 6.63958
86 18.4767 19.8206 2.96194 6.63975
87 18.8023 20.0768 2.24008 6.63999
88 19.8206 20.2962 2.14117 6.64038
89 21.8632 20.9052 3.42694 6.67946
90 20.9052 21.0531 4.40861 6.67971
91 21.1033 21.1033 2.18067 6.67975
92 21.1296 21.1296 2.91858 6.6802
93 19.7077 21.7223 7.92836 7.73373
94 22.4624 21.8632 2.14118 7.73381
95 25.5691 22.4624 2.87101 7.73585
96 21.7223 25.1774 2.27873 7.73599
97 25.1774 25.5691 3.35636 7.77252
98 31.6585 28.9393 4.26177 7.77265
99 42.0077 31.6585 2.99104 7.78776
100 39.8559 31.8945 7.92738 7.78781
101 32.4651 32.4651 3.35619 7.92738
102 28.9393 33.4625 1.49558 7.92747
103 33.4625 39.8559 2.44349 7.92832
104 31.8945 42.0077 7.92747 7.92836
Occupied orbitals : Number of molecular orbitals : 15
Occupied orbitals before localization Average : 11.0029565336; Median : 10.3100699825; Variance : 5.01664858024; Standard deviation : 2.23978761945
Occupied orbitals after localization Average : 2.87270536303; Median : 2.20425935431; Variance : 0.999477573493; Standard deviation : 0.999738752621
Core orbitals : Number of molecular orbitals : 6
Core orbitalses before localization : Average : 11.572436437; Median : 11.8686840695; Variance : 5.5380416685; Standard deviation : 2.35330441475
Core orbitals after localization : Average : 2.92482758873; Median : 2.97801605039; Variance : 0.833933134935; Standard deviation : 0.913199394949
Valence orbitals : Number of molecular orbitals : 9
Valence orbitals before localization : Average : 10.6233032647; Median : 10.1691062498; Variance : 4.91247477221; Standard deviation : 2.2164103348
Valence rbitals after localization : Average : 2.83795721256; Median : 2.20198526467; Variance : 1.22448163626; Standard deviation : 1.10656298341
Virtual orbitals : Number of molecular orbitals : 89
Virtual orbitals before localization : Average : 15.5732035712; Median : 13.9765025334; Variance : 51.817629085; Standard deviation : 7.1984462966
Virtual orbitals after localization : Average : 3.55989302966; Median : 2.9620312158; Variance : 5.25822443796; Standard deviation : 2.29308186464
+ qp set_file pyrazine.localized
+ case $1 in
+ [[ -d pyrazine.localized ]]
+ ezfio set_file pyrazine.localized
+ case $1 in
+ shift
+ _ezfio_set_file pyrazine.localized
+ _require_first_argument pyrazine.localized
+ [[ -z pyrazine.localized ]]
+ return 0
+ [[ ! -d pyrazine.localized ]]
+ export EZFIO_FILE=pyrazine.localized
+ EZFIO_FILE=pyrazine.localized
+ _ezfio_info 'Set file pyrazine.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 pyrazine.localized ]]
+ [[ ! -d pyrazine.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 pyrazine.localized ]]
+ [[ ! -d pyrazine.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 pyrazine.localized ]]
+ [[ ! -d pyrazine.localized ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ 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 pyrazine.localized ]]
+ [[ ! -d pyrazine.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_$@' pyrazine.localized
++ qp_run fci pyrazine.localized
0.02 % in 1 seconds
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