8861 lines
393 KiB
Plaintext
8861 lines
393 KiB
Plaintext
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+ INPUT=triazine
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+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
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++ QP_ROOT=/NOT/FOUND
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++ case "$(ps -p $$ -ocomm=)" in
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+++ ps -p 33560 -ocomm=
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+++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]'
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++ QP_ROOT=/users/p18005/veril/tmpdir/qp2
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+++ cd /users/p18005/veril/tmpdir/qp2
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+++ pwd -P
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++ export QP_ROOT=/tmpdir/veril/qp2
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++ QP_ROOT=/tmpdir/veril/qp2
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++ WD=/users/p18005/veril/tmpdir/Ec/triazine/cc-pvdz
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++ cd /tmpdir/veril/qp2/etc
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++ for SCRIPT in '*.rc'
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++ source 00.qp_root.rc
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+++ export QP_ROOT=/tmpdir/veril/qp2
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+++ QP_ROOT=/tmpdir/veril/qp2
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++ for SCRIPT in '*.rc'
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++ source autocomplete.rc
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++++ ps -p 33560 -ocomm=
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+++ [[ slurm_script == \z\s\h ]]
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++ for SCRIPT in '*.rc'
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++ source configure.rc
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 33560 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ complete -F _configure_Complete configure
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++ for SCRIPT in '*.rc'
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++ source ezfio.rc
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+++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 33560 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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++ for SCRIPT in '*.rc'
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++ source irpf90.rc
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+++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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+++ 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
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+++ 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
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+++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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+++++ ps -p 33560 -ocomm=
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++++ [[ slurm_script == \z\s\h ]]
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+++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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++ for SCRIPT in '*.rc'
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++ source libraries.rc
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+++ QP_LIB=
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++ for SCRIPT in '*.rc'
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++ source local.rc
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++ for SCRIPT in '*.rc'
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++ source ninja.rc
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+++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ NINJA=/tmpdir/veril/qp2/bin/ninja
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++ for SCRIPT in '*.rc'
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++ source ocaml.rc
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+++ [[ -z /tmpdir/veril/qp2/external/opam ]]
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+++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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++ for SCRIPT in '*.rc'
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++ source paths.rc
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+++ QP_PYTHON=
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ezfio.rc
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++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 33560 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source irpf90.rc
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++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6
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++++ 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
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++++ 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
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++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90
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++++ source /tmpdir/veril/qp2/etc/autocomplete.rc
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++++++ ps -p 33560 -ocomm=
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+++++ [[ slurm_script == \z\s\h ]]
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++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ninja.rc
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++++ export NINJA=/tmpdir/veril/qp2/bin/ninja
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++++ NINJA=/tmpdir/veril/qp2/bin/ninja
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+++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc
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+++ source ocaml.rc
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++++ [[ -z /tmpdir/veril/qp2/external/opam ]]
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++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface
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+++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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+++ 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
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++++ 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
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++++ eval 'value_1=${PYTHONPATH}'
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+++++ 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:
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|
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++++ [[ -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: ]]
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|||
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++++ 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 33560 -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 33560 -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/triazine/cc-pvdz
|
|||
|
|
++ [[ -z /tmpdir/veril/qp2 ]]
|
|||
|
|
+ set -e
|
|||
|
|
+ ./localize.sh triazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz triazine
|
|||
|
|
|
|||
|
|
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,]
|
|||
|
|
Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
|
|||
|
|
Pi occ: [19,20,21,]
|
|||
|
|
Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,43,44,45,47,48,51,52,57,58,60,61,62,63,64,65,66,69,70,71,72,73,74,76,77,81,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,]
|
|||
|
|
Pi vir: [22,23,24,39,40,41,42,46,49,50,53,54,55,56,59,67,68,75,78,79,80,82,83,84,]
|
|||
|
|
|
|||
|
|
0 11.760235 -0.784262 1.839712 0.002920
|
|||
|
|
1 17.627941 0.783923 1.224458 0.001944
|
|||
|
|
2 22.654246 0.437449 1.053494 0.001672
|
|||
|
|
3 27.016564 -0.429611 0.856815 0.001360
|
|||
|
|
4 32.599849 -0.421856 0.614690 0.000976
|
|||
|
|
5 37.419328 0.414633 0.183474 0.000291
|
|||
|
|
6 37.741268 0.089836 0.132356 0.000210
|
|||
|
|
7 38.007751 0.086797 0.049484 0.000079
|
|||
|
|
8 38.033686 0.025359 0.034096 0.000054
|
|||
|
|
9 38.054077 -0.023886 0.004628 0.000007
|
|||
|
|
10 38.054135 -0.002141 0.003501 0.000006
|
|||
|
|
11 38.054161 -0.001425 0.002863 0.000005
|
|||
|
|
12 38.054215 0.001154 0.002353 0.000004
|
|||
|
|
13 38.054255 0.001053 0.001821 0.000003
|
|||
|
|
14 38.054306 -0.001012 0.001126 0.000002
|
|||
|
|
15 38.054319 -0.000490 0.000887 0.000001
|
|||
|
|
16 38.054329 0.000446 0.000625 0.000001
|
|||
|
|
17 38.054330 -0.000323 0.000427 0.000001
|
|||
|
|
18 38.054331 -0.000257 0.000224 0.000000
|
|||
|
|
19 38.054331 0.000143 0.000097 0.000000
|
|||
|
|
20 38.054331 -0.000066 0.000024 0.000000
|
|||
|
|
21 38.054331 0.000013 0.000015 0.000000
|
|||
|
|
22 38.054331 0.000011 0.000003 0.000000
|
|||
|
|
23 38.054331 0.000001 0.000003 0.000000
|
|||
|
|
0 6.521575 0.785391 6.295208 0.004996
|
|||
|
|
1 11.090325 -0.785328 5.672363 0.004502
|
|||
|
|
2 17.440325 0.784935 5.244043 0.004162
|
|||
|
|
3 19.048017 0.784129 4.819089 0.003825
|
|||
|
|
4 24.915906 0.783866 4.900765 0.003889
|
|||
|
|
5 25.559998 -0.760807 4.681870 0.003716
|
|||
|
|
6 27.598127 -0.772299 4.645228 0.003687
|
|||
|
|
7 28.161134 -0.766132 4.501730 0.003573
|
|||
|
|
8 28.800893 -0.758108 4.262347 0.003383
|
|||
|
|
9 30.856354 -0.773584 4.169467 0.003309
|
|||
|
|
10 31.416044 -0.762367 4.014246 0.003186
|
|||
|
|
11 34.019659 0.733321 3.400386 0.002699
|
|||
|
|
12 35.158869 0.708348 3.373801 0.002678
|
|||
|
|
13 36.487620 -0.715350 3.468521 0.002753
|
|||
|
|
14 37.615199 -0.703401 3.433204 0.002725
|
|||
|
|
15 38.922304 0.711077 3.522625 0.002796
|
|||
|
|
16 39.413546 -0.713023 3.466411 0.002751
|
|||
|
|
17 40.360421 -0.726922 3.416853 0.002712
|
|||
|
|
18 40.846920 -0.700463 3.361042 0.002667
|
|||
|
|
19 41.846369 0.731363 3.308374 0.002626
|
|||
|
|
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7 27.823534 -0.783678 9.284083 0.003684
|
|||
|
|
8 28.808817 -0.783400 8.982986 0.003565
|
|||
|
|
9 29.080323 0.783198 8.872500 0.003521
|
|||
|
|
10 29.440062 0.783192 8.763800 0.003478
|
|||
|
|
11 30.090482 0.780502 8.580940 0.003405
|
|||
|
|
12 30.451929 -0.778383 8.497681 0.003372
|
|||
|
|
13 31.095931 0.773855 8.332962 0.003307
|
|||
|
|
14 31.198706 -0.758762 8.276594 0.003284
|
|||
|
|
15 31.610408 -0.777355 8.369788 0.003321
|
|||
|
|
16 32.532841 0.762506 8.066044 0.003201
|
|||
|
|
17 33.247394 -0.782288 8.081002 0.003207
|
|||
|
|
18 33.511730 0.759428 7.970725 0.003163
|
|||
|
|
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|
|||
|
|
20 37.524252 -0.750102 7.709289 0.003059
|
|||
|
|
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|
|||
|
|
22 41.836124 -0.756713 7.547111 0.002995
|
|||
|
|
23 43.544184 -0.762799 7.354087 0.002918
|
|||
|
|
24 43.782636 -0.740555 7.259077 0.002881
|
|||
|
|
25 43.874984 0.735660 7.097859 0.002817
|
|||
|
|
26 44.261726 0.719449 7.082102 0.002810
|
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|
|
27 44.536184 0.715754 7.020830 0.002786
|
|||
|
|
28 46.633543 -0.783501 6.803793 0.002700
|
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|
|
29 48.028113 0.744525 6.754382 0.002680
|
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|
|
30 50.526163 -0.762553 6.585606 0.002613
|
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|
|
31 50.812599 0.741290 6.451997 0.002560
|
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|
|
32 51.320231 -0.765346 6.306457 0.002503
|
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|
|
33 52.001436 -0.721583 6.307672 0.002503
|
|||
|
|
34 52.981927 -0.753859 6.312370 0.002505
|
|||
|
|
35 54.501274 0.784598 6.256245 0.002483
|
|||
|
|
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|
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|
37 55.366903 -0.752308 6.158137 0.002444
|
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|
|
38 56.118122 -0.723483 6.122552 0.002430
|
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|
39 57.188073 0.745140 6.166799 0.002447
|
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|
40 57.362174 0.771678 6.079736 0.002413
|
|||
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|
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|
|||
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|
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|
|||
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|
43 60.799127 -0.749680 6.016533 0.002388
|
|||
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|
44 61.754633 -0.724257 6.070898 0.002409
|
|||
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|
45 62.049987 0.777235 5.899771 0.002341
|
|||
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|
46 62.580047 0.710691 5.882615 0.002334
|
|||
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|
47 63.236366 -0.728127 5.749002 0.002281
|
|||
|
|
48 64.055009 -0.702397 5.750343 0.002282
|
|||
|
|
49 65.095534 -0.691320 5.742235 0.002279
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|||
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|
50 65.322288 -0.760103 5.724070 0.002271
|
|||
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|
51 72.161813 -0.688525 5.693549 0.002259
|
|||
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|
52 74.938515 -0.731047 5.661179 0.002246
|
|||
|
|
53 78.621136 -0.720031 5.441733 0.002159
|
|||
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|
54 78.866887 -0.691274 5.438212 0.002158
|
|||
|
|
55 79.008561 0.696169 5.425441 0.002153
|
|||
|
|
56 81.749655 0.695976 5.221971 0.002072
|
|||
|
|
57 82.118787 0.671153 5.260973 0.002088
|
|||
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|
58 82.172683 -0.738499 5.207466 0.002066
|
|||
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|
59 83.209196 -0.648258 5.118578 0.002031
|
|||
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|
60 83.991461 0.650468 5.086562 0.002018
|
|||
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|
61 85.432585 -0.727477 5.089596 0.002020
|
|||
|
|
62 85.535798 0.683485 5.044480 0.002002
|
|||
|
|
63 86.152603 0.737581 5.026045 0.001994
|
|||
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|
64 86.439773 -0.651543 4.961504 0.001969
|
|||
|
|
65 87.239831 0.681735 4.864887 0.001931
|
|||
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|
66 88.179068 -0.629142 4.826934 0.001915
|
|||
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|
67 89.010236 0.776714 4.718718 0.001873
|
|||
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|
68 89.663392 -0.624651 4.665908 0.001852
|
|||
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|
69 89.873068 0.613559 4.534431 0.001799
|
|||
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|
70 89.971094 -0.583233 4.472304 0.001775
|
|||
|
|
71 90.229967 -0.580766 4.433586 0.001759
|
|||
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|
72 91.058139 0.667322 4.538860 0.001801
|
|||
|
|
73 91.381471 0.736749 4.416554 0.001753
|
|||
|
|
74 93.133838 0.592520 4.521779 0.001794
|
|||
|
|
75 93.479514 0.759937 4.421383 0.001755
|
|||
|
|
76 93.530299 -0.573287 4.370359 0.001734
|
|||
|
|
77 94.980262 -0.569053 4.186565 0.001661
|
|||
|
|
78 95.074023 0.504863 4.175054 0.001657
|
|||
|
|
79 97.155936 -0.501082 4.162759 0.001652
|
|||
|
|
80 97.261173 0.644034 4.085907 0.001621
|
|||
|
|
81 97.366374 0.495300 4.060864 0.001611
|
|||
|
|
82 97.699574 0.588458 4.222960 0.001676
|
|||
|
|
83 99.147043 -0.784028 4.149079 0.001646
|
|||
|
|
84 101.348778 0.780288 4.053304 0.001608
|
|||
|
|
85 102.355132 -0.596458 4.081838 0.001620
|
|||
|
|
86 103.198355 -0.741967 4.152079 0.001648
|
|||
|
|
87 103.226019 0.719410 4.023723 0.001597
|
|||
|
|
88 103.411859 0.607595 3.913392 0.001553
|
|||
|
|
89 104.856288 0.568225 3.912371 0.001553
|
|||
|
|
90 105.025558 -0.553590 3.824313 0.001518
|
|||
|
|
91 105.209262 0.538574 3.752312 0.001489
|
|||
|
|
92 108.644987 -0.480947 3.829223 0.001520
|
|||
|
|
93 108.841857 -0.560489 3.770934 0.001496
|
|||
|
|
94 109.520356 -0.547179 3.628370 0.001440
|
|||
|
|
95 109.740669 -0.476855 3.611262 0.001433
|
|||
|
|
96 110.152704 0.475922 3.573425 0.001418
|
|||
|
|
97 110.419917 0.443474 3.502773 0.001390
|
|||
|
|
98 111.226085 0.431838 3.525933 0.001399
|
|||
|
|
99 111.300930 -0.571726 3.442515 0.001366
|
|||
|
|
100 113.734815 0.430912 3.393725 0.001347
|
|||
|
|
101 114.484956 -0.412184 3.368259 0.001337
|
|||
|
|
102 115.099986 -0.409555 3.442343 0.001366
|
|||
|
|
103 115.199367 0.665053 3.324347 0.001319
|
|||
|
|
104 116.154031 -0.404748 3.248876 0.001289
|
|||
|
|
105 116.725983 -0.400528 3.264338 0.001295
|
|||
|
|
106 116.814708 0.448410 3.197009 0.001269
|
|||
|
|
107 118.302519 0.392863 3.157688 0.001253
|
|||
|
|
108 119.649124 0.384626 3.216221 0.001276
|
|||
|
|
109 119.788772 0.627306 3.074867 0.001220
|
|||
|
|
110 120.580055 0.418119 3.280094 0.001302
|
|||
|
|
111 120.646909 0.583675 3.172579 0.001259
|
|||
|
|
112 120.712044 -0.560670 3.101372 0.001231
|
|||
|
|
113 120.889671 -0.443120 3.005126 0.001193
|
|||
|
|
114 121.019318 0.415847 3.034727 0.001204
|
|||
|
|
115 121.203409 0.430452 2.959695 0.001174
|
|||
|
|
116 126.084127 0.369567 2.843710 0.001128
|
|||
|
|
117 130.304848 0.363363 3.115764 0.001236
|
|||
|
|
118 130.401563 0.763760 2.943174 0.001168
|
|||
|
|
119 130.456702 -0.747318 2.746996 0.001090
|
|||
|
|
120 130.927351 0.363974 2.828072 0.001122
|
|||
|
|
121 130.966019 -0.573134 2.773037 0.001100
|
|||
|
|
122 130.985297 -0.427353 2.704254 0.001073
|
|||
|
|
123 131.042451 0.344309 2.644496 0.001049
|
|||
|
|
124 132.995714 -0.388992 2.626431 0.001042
|
|||
|
|
125 133.387579 0.340009 2.744488 0.001089
|
|||
|
|
126 133.409489 -0.627071 2.602130 0.001033
|
|||
|
|
127 133.443891 -0.339876 2.562883 0.001017
|
|||
|
|
128 133.865010 0.310124 2.535654 0.001006
|
|||
|
|
129 133.958819 0.341137 2.493293 0.000989
|
|||
|
|
130 136.238591 0.302965 2.551326 0.001012
|
|||
|
|
131 136.895527 -0.525353 2.628063 0.001043
|
|||
|
|
132 136.929350 -0.698426 2.554757 0.001014
|
|||
|
|
133 137.030928 0.592521 2.441926 0.000969
|
|||
|
|
134 137.256460 -0.301399 2.400610 0.000953
|
|||
|
|
135 137.600206 -0.286601 2.343754 0.000930
|
|||
|
|
136 137.866088 -0.280458 2.360284 0.000937
|
|||
|
|
137 137.895735 0.267090 2.327804 0.000924
|
|||
|
|
138 139.681863 -0.257883 2.329108 0.000924
|
|||
|
|
139 139.702699 0.323050 2.296364 0.000911
|
|||
|
|
140 141.377249 -0.306290 2.218467 0.000880
|
|||
|
|
141 141.965963 0.239826 2.198301 0.000872
|
|||
|
|
142 143.546164 -0.233469 2.278571 0.000904
|
|||
|
|
143 143.560078 0.436654 2.199292 0.000873
|
|||
|
|
144 143.889903 -0.229475 2.183441 0.000866
|
|||
|
|
145 144.127743 -0.224408 2.386513 0.000947
|
|||
|
|
146 144.166666 -0.717209 2.138901 0.000849
|
|||
|
|
147 146.703354 -0.224151 2.381465 0.000945
|
|||
|
|
148 146.730348 0.752373 2.161188 0.000858
|
|||
|
|
149 147.145546 0.272265 2.188313 0.000868
|
|||
|
|
150 147.188823 0.336750 2.139647 0.000849
|
|||
|
|
151 149.860011 0.261153 2.338076 0.000928
|
|||
|
|
152 149.869211 -0.563676 2.196604 0.000872
|
|||
|
|
153 149.948711 0.511674 2.080729 0.000826
|
|||
|
|
154 150.135923 -0.247623 2.052310 0.000814
|
|||
|
|
155 150.361266 0.220124 2.085124 0.000827
|
|||
|
|
156 150.372716 0.227101 2.043665 0.000811
|
|||
|
|
157 150.519479 0.213292 2.017507 0.000801
|
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|
|
158 151.260611 0.211711 1.997348 0.000793
|
|||
|
|
159 151.269996 0.207279 1.976953 0.000785
|
|||
|
|
160 153.074158 0.207103 1.968006 0.000781
|
|||
|
|
161 153.101149 0.245760 1.938010 0.000769
|
|||
|
|
162 153.133024 -0.229624 1.910375 0.000758
|
|||
|
|
163 154.461862 0.193538 1.904746 0.000756
|
|||
|
|
164 154.469818 -0.244027 1.876703 0.000745
|
|||
|
|
165 155.020992 -0.184355 2.138975 0.000849
|
|||
|
|
166 155.047872 0.636439 1.954020 0.000775
|
|||
|
|
167 155.085564 -0.336879 1.900102 0.000754
|
|||
|
|
168 155.832626 0.214071 1.933932 0.000767
|
|||
|
|
169 155.891240 0.313044 1.935288 0.000768
|
|||
|
|
170 155.928959 -0.324460 1.868284 0.000741
|
|||
|
|
171 156.670916 -0.191905 1.854007 0.000736
|
|||
|
|
172 156.877713 0.177658 1.844002 0.000732
|
|||
|
|
173 157.599290 0.176062 1.836845 0.000729
|
|||
|
|
174 157.610684 -0.193026 1.818645 0.000722
|
|||
|
|
175 158.578846 -0.174126 1.858484 0.000737
|
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|
|
176 158.597351 0.341991 1.818713 0.000722
|
|||
|
|
177 158.696910 -0.248331 1.808311 0.000718
|
|||
|
|
178 158.839839 -0.174105 1.806085 0.000717
|
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|
|
179 160.504815 0.188077 1.874382 0.000744
|
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|
|
180 160.510001 -0.375015 1.796899 0.000713
|
|||
|
|
181 160.533857 0.251517 1.760782 0.000699
|
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|
|
182 161.124814 0.209857 1.897949 0.000753
|
|||
|
|
183 161.126724 0.481977 1.772407 0.000703
|
|||
|
|
184 161.134741 -0.221691 1.771914 0.000703
|
|||
|
|
185 161.161128 -0.266118 1.739604 0.000690
|
|||
|
|
186 161.680083 -0.166540 1.718833 0.000682
|
|||
|
|
187 162.687141 -0.165512 1.741781 0.000691
|
|||
|
|
188 162.689533 -0.212240 1.720967 0.000683
|
|||
|
|
189 162.719913 -0.203763 1.707955 0.000678
|
|||
|
|
190 162.728281 0.164255 1.696481 0.000673
|
|||
|
|
191 162.735470 0.164031 1.681936 0.000667
|
|||
|
|
192 163.069405 -0.159697 1.685021 0.000669
|
|||
|
|
193 163.075053 0.186959 1.665711 0.000661
|
|||
|
|
194 163.635455 -0.159405 1.655792 0.000657
|
|||
|
|
195 164.549081 0.159399 1.817641 0.000721
|
|||
|
|
196 164.552258 -0.434047 1.709146 0.000678
|
|||
|
|
197 164.563395 0.266563 1.674762 0.000665
|
|||
|
|
198 164.565882 -0.215466 1.642196 0.000652
|
|||
|
|
199 164.838526 -0.191890 1.685946 0.000669
|
|||
|
|
200 164.854205 0.304587 1.640987 0.000651
|
|||
|
|
201 165.435762 0.157816 1.675334 0.000665
|
|||
|
|
202 165.438677 0.273610 1.625035 0.000645
|
|||
|
|
203 165.712554 -0.156763 1.637713 0.000650
|
|||
|
|
204 165.713906 -0.189542 1.615265 0.000641
|
|||
|
|
205 166.108987 0.152346 1.646028 0.000653
|
|||
|
|
206 166.112854 -0.185131 1.616859 0.000642
|
|||
|
|
207 166.138383 -0.175757 1.600961 0.000635
|
|||
|
|
208 166.381235 -0.151935 1.591593 0.000632
|
|||
|
|
209 166.675103 -0.161484 1.592321 0.000632
|
|||
|
|
210 166.679106 -0.170234 1.573356 0.000624
|
|||
|
|
211 166.858792 0.153751 1.568097 0.000622
|
|||
|
|
212 166.872198 -0.151845 1.565692 0.000621
|
|||
|
|
213 166.896502 0.154240 1.561904 0.000620
|
|||
|
|
214 166.921987 -0.214617 1.532760 0.000608
|
|||
|
|
215 167.479447 0.148158 1.557666 0.000618
|
|||
|
|
216 167.549515 0.203161 1.559551 0.000619
|
|||
|
|
217 167.567898 0.238632 1.525261 0.000605
|
|||
|
|
218 168.038968 -0.145690 1.524621 0.000605
|
|||
|
|
219 168.046324 0.155786 1.508780 0.000599
|
|||
|
|
220 168.213410 0.153502 1.507069 0.000598
|
|||
|
|
221 168.219815 -0.202498 1.481354 0.000588
|
|||
|
|
222 169.605714 -0.140309 1.472922 0.000584
|
|||
|
|
223 169.758177 0.186961 1.445835 0.000574
|
|||
|
|
224 170.674463 0.138947 1.449484 0.000575
|
|||
|
|
225 170.697491 0.177603 1.424571 0.000565
|
|||
|
|
226 172.260802 -0.137498 1.485867 0.000590
|
|||
|
|
227 172.276738 0.332574 1.404487 0.000557
|
|||
|
|
228 172.779223 0.132506 1.397690 0.000555
|
|||
|
|
229 173.088681 0.130780 1.402998 0.000557
|
|||
|
|
230 173.092352 0.186865 1.378317 0.000547
|
|||
|
|
231 173.323170 0.128992 1.370145 0.000544
|
|||
|
|
232 174.089019 -0.126807 1.365140 0.000542
|
|||
|
|
233 174.090188 -0.126038 1.352698 0.000537
|
|||
|
|
234 174.648820 0.124543 1.357252 0.000539
|
|||
|
|
235 174.730718 -0.126898 1.368074 0.000543
|
|||
|
|
236 174.738096 0.185211 1.347074 0.000535
|
|||
|
|
237 174.740875 0.143787 1.332019 0.000529
|
|||
|
|
238 175.381542 0.133289 1.394309 0.000553
|
|||
|
|
239 175.384651 -0.282682 1.337490 0.000531
|
|||
|
|
240 175.387445 -0.139329 1.325093 0.000526
|
|||
|
|
241 175.482602 -0.123956 1.320325 0.000524
|
|||
|
|
242 176.151983 -0.123438 1.318361 0.000523
|
|||
|
|
243 176.171870 0.132467 1.302081 0.000517
|
|||
|
|
244 177.044157 0.121207 1.305586 0.000518
|
|||
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131 219.026028 -0.762986 9.429413 0.001663
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132 219.473377 0.777791 9.427906 0.001663
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133 219.513824 0.745246 9.392415 0.001657
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143 222.518625 0.768680 9.397321 0.001657
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144 222.802899 0.691868 9.261382 0.001633
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145 223.172830 0.776747 9.261304 0.001633
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146 223.592341 0.731894 9.248462 0.001631
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149 223.815412 0.663017 9.241470 0.001630
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153 225.026247 -0.776008 9.193509 0.001621
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154 225.078096 -0.773475 9.079747 0.001601
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155 225.298067 0.743617 9.041190 0.001595
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157 228.064995 -0.771346 9.133567 0.001611
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159 228.411908 -0.672314 9.040053 0.001594
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192 240.490657 -0.778358 8.917728 0.001573
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193 240.707224 -0.660801 8.920691 0.001573
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195 241.651054 0.722072 8.881936 0.001566
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196 241.999382 -0.669856 8.854501 0.001562
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197 242.932833 0.661962 8.825697 0.001557
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198 243.426978 0.661038 8.779184 0.001548
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199 243.694741 0.644883 8.766045 0.001546
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200 243.892787 -0.671648 8.794607 0.001551
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201 244.074805 0.742530 8.729649 0.001540
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202 244.362600 -0.685374 8.755352 0.001544
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203 244.530224 -0.696058 8.663038 0.001528
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204 244.573177 -0.644037 8.645291 0.001525
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205 244.639969 -0.629100 8.605885 0.001518
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206 245.028236 -0.624716 8.580601 0.001513
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207 245.827203 0.622342 8.568526 0.001511
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208 246.043704 0.613536 8.523047 0.001503
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209 246.965941 0.609433 8.565331 0.001511
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210 247.285034 0.748658 8.513966 0.001502
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211 247.576219 0.726844 8.477183 0.001495
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212 248.392775 0.600780 8.409271 0.001483
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213 248.714674 -0.666835 8.471718 0.001494
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214 249.021489 -0.758308 8.493649 0.001498
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215 249.185342 -0.752811 8.415679 0.001484
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216 249.483527 0.668158 8.404263 0.001482
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217 249.768114 0.701996 8.415397 0.001484
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218 250.056295 0.747368 8.390433 0.001480
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219 250.321767 -0.731759 8.334462 0.001470
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220 250.861768 -0.702653 8.277186 0.001460
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221 250.983903 -0.776454 8.201741 0.001447
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222 251.087376 -0.596534 8.153576 0.001438
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223 251.092238 0.592745 8.101749 0.001429
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224 251.102885 -0.585198 8.077608 0.001425
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225 251.165246 -0.599177 8.091922 0.001427
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226 251.197043 0.651414 8.046908 0.001419
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227 251.587268 0.577757 8.091288 0.001427
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228 251.629912 0.629508 8.051598 0.001420
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229 251.752962 -0.713584 8.090963 0.001427
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230 251.964373 0.679736 8.102379 0.001429
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231 252.017461 -0.620419 8.072251 0.001424
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232 252.404408 -0.611886 8.099700 0.001429
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233 252.439745 0.769264 8.117138 0.001432
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234 252.744111 0.784569 8.098741 0.001428
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235 252.887877 0.755548 8.027781 0.001416
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236 253.225132 0.605268 8.072390 0.001424
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237 253.477053 0.775681 8.002888 0.001411
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238 253.679729 0.681544 7.947664 0.001402
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239 253.717172 -0.576455 7.907537 0.001395
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240 253.991411 -0.565279 7.875649 0.001389
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242 255.427743 0.555623 7.960322 0.001404
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243 255.486104 0.727037 7.886386 0.001391
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244 255.537785 0.638012 7.808082 0.001377
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245 256.060690 -0.525319 7.776441 0.001372
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247 256.365271 -0.606513 7.778700 0.001372
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248 256.638212 0.682835 7.717741 0.001361
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252 257.809500 0.710376 7.830730 0.001381
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253 257.842884 0.732806 7.818106 0.001379
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254 257.878686 -0.762579 7.804531 0.001376
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255 258.851290 0.663115 7.893023 0.001392
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256 259.075153 0.771825 7.815142 0.001378
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257 259.123732 0.647963 7.789473 0.001374
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258 259.367785 0.596951 7.709563 0.001360
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259 259.992877 0.595088 7.781213 0.001372
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260 260.025234 -0.736488 7.693982 0.001357
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261 260.439110 0.560938 7.670720 0.001353
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262 261.342133 0.616588 7.709817 0.001360
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263 261.552660 -0.694840 7.695810 0.001357
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264 261.659579 0.535316 7.667541 0.001352
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265 261.732746 -0.525704 7.622599 0.001344
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266 262.222578 -0.508337 7.617185 0.001343
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267 263.569166 0.505535 7.638294 0.001347
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268 263.918762 -0.601383 7.658862 0.001351
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269 264.061403 -0.659212 7.567187 0.001335
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270 264.461491 0.497168 7.657073 0.001350
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271 264.670571 -0.613445 7.658736 0.001351
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272 264.706420 -0.657525 7.613241 0.001343
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273 264.891159 -0.596013 7.528004 0.001328
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274 265.252509 0.646673 7.491175 0.001321
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275 265.570139 -0.497854 7.483838 0.001320
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276 266.131853 -0.516721 7.509967 0.001325
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277 266.362059 0.510649 7.552249 0.001332
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278 266.598114 0.756178 7.530705 0.001328
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279 267.431744 -0.592797 7.565909 0.001334
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280 267.567649 0.748084 7.496691 0.001322
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281 268.124878 0.495046 7.620342 0.001344
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282 268.158073 -0.689770 7.600606 0.001340
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283 268.199493 0.784005 7.577487 0.001336
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284 268.254071 0.750522 7.515407 0.001325
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285 268.390087 0.630439 7.486574 0.001320
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286 268.510997 0.494165 7.445676 0.001313
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287 268.908179 -0.490237 7.428755 0.001310
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288 268.934937 0.518683 7.399652 0.001305
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289 269.298023 0.499112 7.413126 0.001307
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290 269.550378 0.479173 7.473641 0.001318
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291 269.600669 0.615114 7.403294 0.001306
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292 270.935714 0.477597 7.428208 0.001310
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293 270.970266 0.515248 7.403227 0.001306
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294 271.078436 0.469233 7.386083 0.001303
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295 271.497104 -0.522089 7.427312 0.001310
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296 271.583456 -0.625720 7.354335 0.001297
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297 271.588454 -0.571296 7.307370 0.001289
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298 271.766269 0.561490 7.317986 0.001291
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299 271.770210 0.582384 7.264705 0.001281
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300 272.175670 0.513820 7.268704 0.001282
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301 272.451904 -0.478540 7.266805 0.001282
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302 272.732002 0.461782 7.272226 0.001283
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303 272.793971 -0.618396 7.286559 0.001285
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304 273.143546 -0.504139 7.274193 0.001283
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305 274.039564 -0.561342 7.265358 0.001281
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306 274.077985 -0.575335 7.224634 0.001274
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307 274.852180 0.471254 7.285188 0.001285
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308 274.915641 -0.741969 7.212953 0.001272
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309 274.945658 -0.462276 7.203387 0.001270
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310 275.025027 -0.522276 7.166679 0.001264
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311 275.702917 -0.454825 7.214597 0.001272
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312 276.189297 0.691667 7.121339 0.001256
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313 276.214486 0.443883 7.090609 0.001251
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314 276.259587 -0.438464 7.121330 0.001256
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315 276.281445 0.676413 7.070124 0.001247
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316 276.712922 -0.434056 7.163044 0.001263
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317 276.869825 0.658686 7.197100 0.001269
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318 277.478447 -0.603759 7.214520 0.001272
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319 278.308600 -0.699891 7.234073 0.001276
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320 278.356325 0.774910 7.222253 0.001274
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321 278.462758 0.724344 7.173135 0.001265
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322 278.537225 -0.587942 7.155466 0.001262
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323 278.564682 0.586059 7.173680 0.001265
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324 278.617424 0.660424 7.116506 0.001255
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325 278.692254 0.566811 7.234629 0.001276
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326 278.871699 -0.767146 7.194662 0.001269
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327 279.123097 0.752015 7.157794 0.001262
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328 279.326080 0.706060 7.217099 0.001273
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329 279.512093 -0.674702 7.216368 0.001273
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330 279.523160 0.710138 7.170073 0.001265
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331 279.707513 -0.623554 7.133268 0.001258
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332 279.828173 0.545496 7.084600 0.001249
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333 280.566449 -0.489190 7.156745 0.001262
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334 281.014684 0.601065 7.140807 0.001259
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335 281.064519 -0.525469 7.118376 0.001255
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336 281.217609 0.524572 7.146136 0.001260
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337 281.318811 0.608868 7.148032 0.001261
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338 281.519614 -0.579057 7.177375 0.001266
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339 281.568153 -0.667510 7.128890 0.001257
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340 282.221759 0.630681 7.095247 0.001251
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341 282.398979 0.603855 7.143945 0.001260
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342 282.446434 0.777404 7.089741 0.001250
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343 282.538312 0.632835 7.038354 0.001241
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344 282.655900 0.474442 7.028625 0.001240
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345 282.709110 -0.475271 6.987542 0.001232
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346 282.886581 -0.459107 7.010975 0.001237
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347 283.267539 0.529015 6.999001 0.001234
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348 283.306851 0.607527 6.961914 0.001228
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349 284.266944 -0.473526 6.945518 0.001225
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350 284.997658 0.650199 6.981269 0.001231
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351 285.194216 0.732109 7.023807 0.001239
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352 285.385763 0.784847 7.000112 0.001235
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353 285.506647 0.775074 6.944247 0.001225
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354 285.520815 -0.589454 6.884171 0.001214
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355 285.568645 0.578355 6.880979 0.001214
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356 285.957521 -0.440183 6.930947 0.001222
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357 285.974921 0.766647 6.850412 0.001208
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358 286.403743 0.595537 6.869193 0.001211
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359 286.544061 0.649880 6.888173 0.001215
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360 286.595598 0.650083 6.833282 0.001205
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567 385.754432 -0.417309 5.028149 0.000887
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570 386.261091 0.271168 4.927229 0.000869
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573 386.952842 0.307746 4.928254 0.000869
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574 387.085984 -0.260704 4.945493 0.000872
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577 388.223437 0.463590 4.947327 0.000873
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579 388.360373 -0.287988 4.909234 0.000866
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580 388.785703 -0.287838 4.859753 0.000857
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581 389.820414 0.275274 4.922507 0.000868
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583 389.892118 0.349896 4.885237 0.000862
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584 390.099983 0.403788 4.854563 0.000856
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585 390.767954 0.346447 4.841583 0.000854
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586 390.843630 -0.259466 4.831275 0.000852
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587 391.277681 -0.256827 4.863524 0.000858
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588 391.325603 0.362691 4.842857 0.000854
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589 391.676243 0.280512 4.855981 0.000856
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590 391.896526 0.325619 4.963699 0.000875
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591 391.943994 0.740257 4.828800 0.000852
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592 392.253411 -0.298405 4.880615 0.000861
|
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593 392.273892 -0.541058 4.826341 0.000851
|
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594 392.310141 -0.289870 4.808632 0.000848
|
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|
|
595 393.192828 -0.271266 4.837345 0.000853
|
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|
|
596 393.214620 -0.394288 4.806537 0.000848
|
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1020 515.888553 0.135006 2.797009 0.000493
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1068 524.211345 -0.114958 2.656096 0.000468
|
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1759 620.973000 0.050644 1.185438 0.000209
|
|||
|
|
1760 620.984136 0.050989 1.184215 0.000209
|
|||
|
|
1761 621.001554 0.049003 1.182612 0.000209
|
|||
|
|
1762 621.048301 0.048532 1.180144 0.000208
|
|||
|
|
1763 621.064491 -0.048421 1.177725 0.000208
|
|||
|
|
1764 621.363461 0.048192 1.175708 0.000207
|
|||
|
|
1765 621.444274 0.048073 1.174715 0.000207
|
|||
|
|
1766 621.543707 0.048000 1.172501 0.000207
|
|||
|
|
1767 621.640144 0.047966 1.170099 0.000206
|
|||
|
|
1768 621.839969 0.048405 1.166800 0.000206
|
|||
|
|
1769 621.993129 -0.047915 1.167126 0.000206
|
|||
|
|
1770 622.089944 0.047728 1.164486 0.000205
|
|||
|
|
1771 622.121944 -0.047657 1.162926 0.000205
|
|||
|
|
1772 622.372704 -0.047542 1.161928 0.000205
|
|||
|
|
1773 622.410989 -0.047468 1.163716 0.000205
|
|||
|
|
1774 622.411458 -0.071324 1.159644 0.000205
|
|||
|
|
1775 622.723159 0.048701 1.166988 0.000206
|
|||
|
|
1776 622.724147 0.105145 1.157118 0.000204
|
|||
|
|
1777 622.944626 -0.047273 1.155912 0.000204
|
|||
|
|
1778 622.948368 -0.049571 1.154658 0.000204
|
|||
|
|
1779 623.012813 -0.047074 1.153236 0.000203
|
|||
|
|
1780 623.062835 -0.046758 1.151288 0.000203
|
|||
|
|
1781 623.272513 0.046692 1.151655 0.000203
|
|||
|
|
1782 623.296787 -0.046663 1.149650 0.000203
|
|||
|
|
1783 623.320805 -0.047082 1.148094 0.000202
|
|||
|
|
1784 623.347062 -0.046495 1.146115 0.000202
|
|||
|
|
1785 623.426016 0.046465 1.151642 0.000203
|
|||
|
|
1786 623.426424 -0.085388 1.145865 0.000202
|
|||
|
|
1787 623.426750 -0.054952 1.143553 0.000202
|
|||
|
|
1788 623.471911 -0.046361 1.140911 0.000201
|
|||
|
|
1789 623.501563 0.046341 1.138405 0.000201
|
|||
|
|
1790 623.688564 -0.046189 1.138033 0.000201
|
|||
|
|
1791 623.688984 0.048097 1.135948 0.000200
|
|||
|
|
1792 623.732499 0.046038 1.133658 0.000200
|
|||
|
|
1793 623.807128 -0.046977 1.132161 0.000200
|
|||
|
|
1794 623.807577 0.045909 1.130350 0.000199
|
|||
|
|
1795 623.877343 -0.045859 1.129462 0.000199
|
|||
|
|
1796 623.899040 -0.045756 1.127594 0.000199
|
|||
|
|
1797 623.907390 -0.045669 1.127225 0.000199
|
|||
|
|
1798 623.916724 -0.049194 1.125866 0.000199
|
|||
|
|
1799 623.984443 0.045569 1.124114 0.000198
|
|||
|
|
1800 624.135292 0.046437 1.122809 0.000198
|
|||
|
|
1801 624.173010 0.045527 1.120864 0.000198
|
|||
|
|
1802 624.208220 -0.045505 1.119700 0.000197
|
|||
|
|
1803 624.261067 0.046831 1.118722 0.000197
|
|||
|
|
1804 624.268311 0.046655 1.116763 0.000197
|
|||
|
|
1805 624.562449 0.045497 1.116735 0.000197
|
|||
|
|
1806 624.562746 -0.050849 1.114725 0.000197
|
|||
|
|
1807 624.824096 -0.045315 1.113190 0.000196
|
|||
|
|
1808 624.833891 -0.048239 1.111659 0.000196
|
|||
|
|
1809 624.837629 0.051823 1.109784 0.000196
|
|||
|
|
1810 624.865017 -0.045113 1.108491 0.000196
|
|||
|
|
1811 625.060352 -0.045067 1.106569 0.000195
|
|||
|
|
1812 625.104802 0.045009 1.104252 0.000195
|
|||
|
|
1813 625.165499 -0.045983 1.102031 0.000194
|
|||
|
|
1814 625.282744 0.045002 1.100186 0.000194
|
|||
|
|
1815 625.321814 0.044950 1.098406 0.000194
|
|||
|
|
1816 625.379452 0.044728 1.100579 0.000194
|
|||
|
|
1817 625.379939 0.054096 1.097990 0.000194
|
|||
|
|
1818 625.570562 -0.046085 1.096277 0.000193
|
|||
|
|
1819 625.608010 -0.044497 1.095223 0.000193
|
|||
|
|
1820 625.615153 0.047119 1.096650 0.000193
|
|||
|
|
1821 625.617734 0.066258 1.093436 0.000193
|
|||
|
|
1822 625.692371 -0.046607 1.092590 0.000193
|
|||
|
|
1823 625.789069 0.045399 1.090884 0.000192
|
|||
|
|
1824 625.790544 -0.044762 1.089060 0.000192
|
|||
|
|
1825 625.828270 -0.044325 1.088319 0.000192
|
|||
|
|
1826 625.895146 0.044141 1.086671 0.000192
|
|||
|
|
1827 625.991721 0.044122 1.085032 0.000191
|
|||
|
|
1828 626.076511 0.044428 1.083151 0.000191
|
|||
|
|
1829 626.185250 -0.044010 1.081254 0.000191
|
|||
|
|
1830 626.218556 0.043934 1.080252 0.000191
|
|||
|
|
1831 626.253336 0.044789 1.078115 0.000190
|
|||
|
|
1832 626.305420 -0.043646 1.078531 0.000190
|
|||
|
|
1833 626.305826 0.058254 1.075192 0.000190
|
|||
|
|
1834 626.311222 0.043580 1.074994 0.000190
|
|||
|
|
1835 626.658125 -0.043515 1.073116 0.000189
|
|||
|
|
1836 626.724675 -0.043467 1.070960 0.000189
|
|||
|
|
1837 626.929387 0.043254 1.069722 0.000189
|
|||
|
|
1838 626.970619 -0.043449 1.068226 0.000188
|
|||
|
|
1839 627.094435 0.043155 1.066414 0.000188
|
|||
|
|
1840 627.209747 0.043060 1.065576 0.000188
|
|||
|
|
1841 627.322784 -0.043366 1.069335 0.000189
|
|||
|
|
1842 627.323531 -0.084760 1.061989 0.000187
|
|||
|
|
1843 627.594781 0.045080 1.074665 0.000190
|
|||
|
|
1844 627.595841 -0.109396 1.063048 0.000187
|
|||
|
|
1845 627.596331 0.056129 1.060263 0.000187
|
|||
|
|
1846 627.713073 -0.045359 1.059472 0.000187
|
|||
|
|
1847 627.719145 -0.044393 1.058340 0.000187
|
|||
|
|
1848 627.789090 -0.044274 1.056384 0.000186
|
|||
|
|
1849 627.797104 -0.044539 1.055820 0.000186
|
|||
|
|
1850 628.121175 -0.043908 1.054022 0.000186
|
|||
|
|
1851 628.130496 -0.044135 1.052323 0.000186
|
|||
|
|
1852 628.154676 0.043768 1.052071 0.000186
|
|||
|
|
1853 628.332631 0.043544 1.053104 0.000186
|
|||
|
|
1854 628.332860 -0.049708 1.050519 0.000185
|
|||
|
|
1855 628.342129 0.043130 1.050726 0.000185
|
|||
|
|
1856 628.342400 -0.051090 1.048285 0.000185
|
|||
|
|
1857 628.417708 -0.043021 1.046828 0.000185
|
|||
|
|
1858 628.586397 -0.043015 1.044241 0.000184
|
|||
|
|
1859 628.725694 -0.042935 1.043215 0.000184
|
|||
|
|
1860 628.850999 0.043823 1.041091 0.000184
|
|||
|
|
1861 628.974280 -0.043153 1.039611 0.000183
|
|||
|
|
1862 628.979699 -0.042983 1.037926 0.000183
|
|||
|
|
1863 629.114826 0.042683 1.036079 0.000183
|
|||
|
|
1864 629.213586 -0.042651 1.033825 0.000182
|
|||
|
|
1865 629.233459 -0.043300 1.031655 0.000182
|
|||
|
|
1866 629.353122 0.042606 1.029939 0.000182
|
|||
|
|
1867 629.420663 -0.042546 1.029096 0.000181
|
|||
|
|
1868 629.667688 0.042580 1.031138 0.000182
|
|||
|
|
1869 629.668142 0.063159 1.026896 0.000181
|
|||
|
|
1870 629.671023 -0.042534 1.025411 0.000181
|
|||
|
|
1871 629.926994 -0.042224 1.024280 0.000181
|
|||
|
|
1872 629.930847 -0.042188 1.023000 0.000180
|
|||
|
|
1873 630.102803 -0.042124 1.020816 0.000180
|
|||
|
|
1874 630.232110 -0.041905 1.020268 0.000180
|
|||
|
|
1875 630.232311 0.042678 1.018968 0.000180
|
|||
|
|
1876 630.308711 -0.041986 1.016778 0.000179
|
|||
|
|
1877 630.338027 0.041840 1.016425 0.000179
|
|||
|
|
1878 630.358369 -0.042274 1.015125 0.000179
|
|||
|
|
1879 630.358974 -0.046631 1.012870 0.000179
|
|||
|
|
1880 630.365704 -0.041807 1.011139 0.000178
|
|||
|
|
1881 630.428417 -0.041723 1.009202 0.000178
|
|||
|
|
1882 630.441667 -0.041718 1.008561 0.000178
|
|||
|
|
1883 630.471892 0.045878 1.006563 0.000178
|
|||
|
|
1884 630.523213 -0.041659 1.004281 0.000177
|
|||
|
|
1885 630.664877 -0.041562 1.002042 0.000177
|
|||
|
|
1886 630.665038 0.041432 1.000317 0.000176
|
|||
|
|
1887 630.819636 -0.041388 0.999386 0.000176
|
|||
|
|
1888 630.915699 -0.041319 0.998500 0.000176
|
|||
|
|
1889 630.931064 -0.045040 0.996741 0.000176
|
|||
|
|
1890 630.944454 0.041857 0.995044 0.000175
|
|||
|
|
1891 631.031010 0.041363 0.993529 0.000175
|
|||
|
|
1892 631.056204 0.040892 0.991654 0.000175
|
|||
|
|
1893 631.195770 0.040746 0.989857 0.000175
|
|||
|
|
1894 631.223474 0.040489 0.987983 0.000174
|
|||
|
|
1895 631.250414 0.040349 0.985836 0.000174
|
|||
|
|
1896 631.342713 -0.040511 0.984418 0.000174
|
|||
|
|
1897 631.409075 -0.040216 0.984977 0.000174
|
|||
|
|
1898 631.409657 0.046262 0.983200 0.000173
|
|||
|
|
1899 631.414478 0.041661 0.987161 0.000174
|
|||
|
|
1900 631.414809 0.078713 0.981020 0.000173
|
|||
|
|
1901 631.590209 0.040627 0.981444 0.000173
|
|||
|
|
1902 631.590397 0.049607 0.979173 0.000173
|
|||
|
|
1903 631.739892 0.040677 0.978705 0.000173
|
|||
|
|
1904 631.768273 0.040122 0.977018 0.000172
|
|||
|
|
1905 631.929006 -0.040000 0.977910 0.000172
|
|||
|
|
1906 631.937535 -0.039847 0.976811 0.000172
|
|||
|
|
1907 632.047208 -0.039787 0.984396 0.000174
|
|||
|
|
1908 632.047842 0.093758 0.976267 0.000172
|
|||
|
|
1909 632.228652 -0.039756 0.974391 0.000172
|
|||
|
|
1910 632.246253 -0.039652 0.973061 0.000172
|
|||
|
|
1911 632.261770 -0.039461 0.972445 0.000172
|
|||
|
|
1912 632.269067 -0.039394 0.970898 0.000171
|
|||
|
|
1913 632.274433 -0.039779 0.969749 0.000171
|
|||
|
|
1914 632.334399 -0.039390 0.968231 0.000171
|
|||
|
|
1915 632.362399 0.039265 0.967285 0.000171
|
|||
|
|
1916 632.384378 0.041096 0.964984 0.000170
|
|||
|
|
1917 632.480311 -0.039208 0.963140 0.000170
|
|||
|
|
1918 632.507120 -0.039169 0.961268 0.000170
|
|||
|
|
1919 632.538888 0.039525 0.959259 0.000169
|
|||
|
|
1920 632.548818 0.039116 0.957356 0.000169
|
|||
|
|
1921 632.571600 -0.039959 0.955478 0.000169
|
|||
|
|
1922 632.600460 -0.039077 0.954523 0.000168
|
|||
|
|
1923 632.706611 0.039070 0.952898 0.000168
|
|||
|
|
1924 632.706995 0.039332 0.951162 0.000168
|
|||
|
|
1925 632.721219 -0.039285 0.949732 0.000168
|
|||
|
|
1926 632.787204 -0.038949 0.948814 0.000167
|
|||
|
|
1927 632.809080 -0.038946 0.946466 0.000167
|
|||
|
|
1928 632.860270 -0.038933 0.945808 0.000167
|
|||
|
|
1929 632.884495 0.040831 0.944670 0.000167
|
|||
|
|
1930 632.925298 0.039497 0.943037 0.000166
|
|||
|
|
1931 632.988263 0.039183 0.943377 0.000166
|
|||
|
|
1932 633.038382 0.038923 0.939541 0.000166
|
|||
|
|
1933 633.126586 0.038753 0.937102 0.000165
|
|||
|
|
1934 633.191527 0.038571 0.935165 0.000165
|
|||
|
|
1935 633.286599 -0.038523 0.933235 0.000165
|
|||
|
|
1936 633.370732 0.038514 0.931060 0.000164
|
|||
|
|
1937 633.444648 -0.038669 0.930692 0.000164
|
|||
|
|
1938 633.445726 0.039396 0.929111 0.000164
|
|||
|
|
1939 633.590941 0.038473 0.927351 0.000164
|
|||
|
|
1940 633.633569 0.038441 0.925841 0.000163
|
|||
|
|
1941 633.718209 -0.038426 0.925982 0.000163
|
|||
|
|
1942 633.718332 -0.042089 0.923675 0.000163
|
|||
|
|
1943 633.799615 -0.038415 0.923518 0.000163
|
|||
|
|
1944 633.803668 0.038342 0.923030 0.000163
|
|||
|
|
1945 634.010325 0.038257 0.921065 0.000162
|
|||
|
|
1946 634.015390 -0.040072 0.919878 0.000162
|
|||
|
|
1947 634.054584 0.039050 0.919030 0.000162
|
|||
|
|
1948 634.075709 -0.039474 0.918554 0.000162
|
|||
|
|
1949 634.117540 -0.039350 0.917257 0.000162
|
|||
|
|
1950 634.137538 0.038569 0.915564 0.000161
|
|||
|
|
1951 634.203765 -0.038340 0.914378 0.000161
|
|||
|
|
1952 634.283716 -0.039737 0.915136 0.000161
|
|||
|
|
1953 634.283978 -0.047842 0.912295 0.000161
|
|||
|
|
1954 634.399507 -0.038648 0.912623 0.000161
|
|||
|
|
1955 634.401956 0.042323 0.911148 0.000161
|
|||
|
|
1956 634.427467 -0.039524 0.908756 0.000160
|
|||
|
|
1957 634.478080 -0.038425 0.906159 0.000160
|
|||
|
|
1958 634.748156 -0.038408 0.909087 0.000160
|
|||
|
|
1959 634.748709 0.067237 0.903663 0.000159
|
|||
|
|
1960 634.761134 0.038208 0.902402 0.000159
|
|||
|
|
1961 634.874497 0.038163 0.900967 0.000159
|
|||
|
|
1962 634.909812 0.038139 0.898575 0.000158
|
|||
|
|
1963 634.962707 0.038045 0.897369 0.000158
|
|||
|
|
1964 635.006471 -0.037989 0.897084 0.000158
|
|||
|
|
1965 635.008973 0.043827 0.895260 0.000158
|
|||
|
|
1966 635.028496 0.038687 0.893710 0.000158
|
|||
|
|
1967 635.095149 -0.039655 0.892541 0.000157
|
|||
|
|
1968 635.159407 -0.038072 0.891404 0.000157
|
|||
|
|
1969 635.161983 -0.037821 0.889638 0.000157
|
|||
|
|
1970 635.244019 -0.037791 0.888339 0.000157
|
|||
|
|
1971 635.318959 0.038375 0.887363 0.000157
|
|||
|
|
1972 635.319614 0.041893 0.885569 0.000156
|
|||
|
|
1973 635.362166 -0.037957 0.884582 0.000156
|
|||
|
|
1974 635.398539 -0.038434 0.883495 0.000156
|
|||
|
|
1975 635.398637 -0.037724 0.881738 0.000156
|
|||
|
|
1976 635.449324 0.038202 0.880640 0.000155
|
|||
|
|
1977 635.472090 0.038443 0.878749 0.000155
|
|||
|
|
1978 635.505094 -0.037680 0.877207 0.000155
|
|||
|
|
1979 635.599954 -0.037611 0.876158 0.000155
|
|||
|
|
1980 635.626160 0.037810 0.874562 0.000154
|
|||
|
|
1981 635.639647 0.037606 0.874229 0.000154
|
|||
|
|
1982 635.666950 -0.037540 0.872407 0.000154
|
|||
|
|
1983 635.690551 -0.037471 0.871862 0.000154
|
|||
|
|
1984 635.787176 0.037397 0.869836 0.000153
|
|||
|
|
1985 635.841496 0.037381 0.868311 0.000153
|
|||
|
|
1986 635.871495 -0.040599 0.866016 0.000153
|
|||
|
|
1987 635.891309 0.037343 0.865413 0.000153
|
|||
|
|
1988 635.893478 0.037258 0.864272 0.000152
|
|||
|
|
1989 635.895487 -0.038400 0.862779 0.000152
|
|||
|
|
1990 635.957619 -0.037175 0.860924 0.000152
|
|||
|
|
1991 636.094963 -0.037132 0.859762 0.000152
|
|||
|
|
1992 636.117804 0.036913 0.858558 0.000151
|
|||
|
|
1993 636.248116 0.036896 0.858354 0.000151
|
|||
|
|
1994 636.248296 -0.050743 0.854970 0.000151
|
|||
|
|
1995 636.328761 -0.037230 0.853862 0.000151
|
|||
|
|
1996 636.371052 -0.036886 0.852670 0.000150
|
|||
|
|
1997 636.495434 -0.036883 0.850823 0.000150
|
|||
|
|
1998 636.575916 0.037047 0.849823 0.000150
|
|||
|
|
1999 636.633137 -0.036691 0.849994 0.000150
|
|||
|
|
2000 636.633384 0.048232 0.847403 0.000149
|
|||
|
|
2001 636.677812 0.036377 0.848069 0.000150
|
|||
|
|
2002 636.677995 0.043150 0.845761 0.000149
|
|||
|
|
2003 636.735269 0.037268 0.845118 0.000149
|
|||
|
|
2004 636.736181 -0.038029 0.843640 0.000149
|
|||
|
|
2005 636.881619 -0.036565 0.844391 0.000149
|
|||
|
|
2006 636.881818 -0.044113 0.842213 0.000149
|
|||
|
|
2007 636.894308 0.036338 0.842213 0.000149
|
|||
|
|
2008 636.901339 0.040061 0.841331 0.000148
|
|||
|
|
2009 636.937732 0.036405 0.839991 0.000148
|
|||
|
|
2010 637.019935 0.036277 0.840006 0.000148
|
|||
|
|
2011 637.020299 0.051823 0.837185 0.000148
|
|||
|
|
2012 637.200437 0.036085 0.841722 0.000148
|
|||
|
|
2013 637.200680 0.056834 0.837563 0.000148
|
|||
|
|
2014 637.200864 0.040503 0.835481 0.000147
|
|||
|
|
2015 637.214510 -0.036061 0.835382 0.000147
|
|||
|
|
2016 637.214618 0.041026 0.833424 0.000147
|
|||
|
|
2017 637.266573 0.036007 0.832000 0.000147
|
|||
|
|
2018 637.314447 -0.036661 0.830291 0.000146
|
|||
|
|
2019 637.346506 -0.035934 0.828499 0.000146
|
|||
|
|
2020 637.351579 -0.036841 0.828493 0.000146
|
|||
|
|
2021 637.358255 0.040003 0.829246 0.000146
|
|||
|
|
2022 637.364236 0.039284 0.829697 0.000146
|
|||
|
|
2023 637.369791 0.041715 0.826906 0.000146
|
|||
|
|
2024 637.446723 0.035964 0.825166 0.000146
|
|||
|
|
2025 637.505141 0.035917 0.823939 0.000145
|
|||
|
|
2026 637.530702 0.036968 0.821671 0.000145
|
|||
|
|
2027 637.622303 -0.035902 0.819549 0.000145
|
|||
|
|
2028 637.649166 -0.035875 0.817661 0.000144
|
|||
|
|
2029 637.667306 0.035856 0.816257 0.000144
|
|||
|
|
2030 637.716004 -0.035758 0.814361 0.000144
|
|||
|
|
2031 637.760067 -0.035686 0.812716 0.000143
|
|||
|
|
2032 637.812970 -0.035610 0.811465 0.000143
|
|||
|
|
2033 637.882407 0.036007 0.809755 0.000143
|
|||
|
|
2034 637.883101 -0.035671 0.808988 0.000143
|
|||
|
|
2035 637.883229 0.037914 0.807423 0.000142
|
|||
|
|
2036 638.018011 0.035566 0.806928 0.000142
|
|||
|
|
2037 638.106327 -0.035595 0.805463 0.000142
|
|||
|
|
2038 638.146514 -0.035335 0.804370 0.000142
|
|||
|
|
2039 638.192236 -0.035316 0.803483 0.000142
|
|||
|
|
2040 638.196333 -0.037047 0.801607 0.000141
|
|||
|
|
2041 638.286560 -0.035174 0.800219 0.000141
|
|||
|
|
2042 638.340721 -0.035108 0.799545 0.000141
|
|||
|
|
2043 638.401539 -0.035284 0.798993 0.000141
|
|||
|
|
2044 638.434179 0.035051 0.797720 0.000141
|
|||
|
|
2045 638.542841 -0.034642 0.796481 0.000140
|
|||
|
|
2046 638.674142 0.034468 0.794450 0.000140
|
|||
|
|
2047 638.791477 0.034443 0.794624 0.000140
|
|||
|
|
2048 638.791582 -0.036297 0.792851 0.000140
|
|||
|
|
2049 638.926656 0.034435 0.791851 0.000140
|
|||
|
|
2050 639.028303 -0.036257 0.790269 0.000139
|
|||
|
|
2051 639.158180 0.034282 0.789914 0.000139
|
|||
|
|
2052 639.200304 -0.034088 0.788737 0.000139
|
|||
|
|
2053 639.253214 -0.034056 0.787541 0.000139
|
|||
|
|
2054 639.294389 -0.033869 0.786072 0.000139
|
|||
|
|
2055 639.294542 0.033670 0.784359 0.000138
|
|||
|
|
2056 639.358615 -0.033573 0.783477 0.000138
|
|||
|
|
2057 639.411723 -0.034222 0.782317 0.000138
|
|||
|
|
2058 639.476332 0.033514 0.781088 0.000138
|
|||
|
|
2059 639.479746 0.033419 0.780357 0.000138
|
|||
|
|
2060 639.490991 -0.033341 0.779335 0.000137
|
|||
|
|
2061 639.542273 -0.033336 0.778600 0.000137
|
|||
|
|
2062 639.593935 0.034138 0.777549 0.000137
|
|||
|
|
2063 639.598741 -0.033513 0.777199 0.000137
|
|||
|
|
2064 639.606304 -0.033319 0.775769 0.000137
|
|||
|
|
2065 639.724413 0.033215 0.774576 0.000137
|
|||
|
|
2066 639.756440 0.033391 0.773625 0.000136
|
|||
|
|
2067 639.782986 -0.033027 0.772555 0.000136
|
|||
|
|
2068 639.785534 0.036466 0.771084 0.000136
|
|||
|
|
2069 639.803358 -0.034646 0.769733 0.000136
|
|||
|
|
2070 639.889006 0.033127 0.768305 0.000136
|
|||
|
|
2071 639.894497 -0.032989 0.766839 0.000135
|
|||
|
|
2072 640.040062 -0.032860 0.764751 0.000135
|
|||
|
|
2073 640.050188 0.033031 0.764365 0.000135
|
|||
|
|
2074 640.050349 -0.033219 0.762736 0.000135
|
|||
|
|
2075 640.122323 0.032794 0.761199 0.000134
|
|||
|
|
2076 640.122400 -0.032830 0.760042 0.000134
|
|||
|
|
2077 640.162095 0.032764 0.758671 0.000134
|
|||
|
|
2078 640.280868 0.032754 0.758727 0.000134
|
|||
|
|
2079 640.342473 -0.032559 0.756930 0.000133
|
|||
|
|
2080 640.365640 0.032492 0.756326 0.000133
|
|||
|
|
2081 640.365743 -0.033446 0.754889 0.000133
|
|||
|
|
2082 640.366567 0.033785 0.753491 0.000133
|
|||
|
|
2083 640.407285 -0.032473 0.752416 0.000133
|
|||
|
|
2084 640.556457 -0.032298 0.750912 0.000132
|
|||
|
|
2085 640.562044 0.032295 0.749304 0.000132
|
|||
|
|
2086 640.587548 0.032290 0.748327 0.000132
|
|||
|
|
2087 640.646298 0.032290 0.747150 0.000132
|
|||
|
|
2088 640.646550 0.032204 0.745743 0.000132
|
|||
|
|
2089 640.682715 -0.031964 0.744752 0.000131
|
|||
|
|
2090 640.701356 -0.032425 0.745474 0.000131
|
|||
|
|
2091 640.701474 0.037006 0.743763 0.000131
|
|||
|
|
2092 640.715831 -0.031954 0.741833 0.000131
|
|||
|
|
2093 640.768884 0.032144 0.741358 0.000131
|
|||
|
|
2094 640.773012 -0.033247 0.740810 0.000131
|
|||
|
|
2095 640.790200 -0.032126 0.739569 0.000130
|
|||
|
|
2096 640.815803 -0.031931 0.738519 0.000130
|
|||
|
|
2097 640.831349 -0.031988 0.737280 0.000130
|
|||
|
|
2098 640.873694 0.031916 0.735632 0.000130
|
|||
|
|
2099 640.876672 0.031806 0.733768 0.000129
|
|||
|
|
2100 640.921358 -0.031761 0.732950 0.000129
|
|||
|
|
2101 641.015136 0.031741 0.731581 0.000129
|
|||
|
|
2102 641.032056 0.031718 0.730370 0.000129
|
|||
|
|
2103 641.045996 0.031684 0.729162 0.000129
|
|||
|
|
2104 641.091561 -0.031683 0.728397 0.000128
|
|||
|
|
2105 641.096207 -0.032874 0.727673 0.000128
|
|||
|
|
2106 641.105826 -0.033142 0.725607 0.000128
|
|||
|
|
2107 641.116591 0.032510 0.723914 0.000128
|
|||
|
|
2108 641.162720 0.031603 0.724203 0.000128
|
|||
|
|
2109 641.215082 -0.032071 0.723677 0.000128
|
|||
|
|
2110 641.215199 0.034613 0.722057 0.000127
|
|||
|
|
2111 641.217346 0.032342 0.721203 0.000127
|
|||
|
|
2112 641.257146 -0.031597 0.720538 0.000127
|
|||
|
|
2113 641.279873 -0.032160 0.719059 0.000127
|
|||
|
|
2114 641.302145 0.031485 0.718622 0.000127
|
|||
|
|
2115 641.309813 0.033483 0.717803 0.000127
|
|||
|
|
2116 641.313098 0.031883 0.716451 0.000126
|
|||
|
|
2117 641.359483 -0.032083 0.715638 0.000126
|
|||
|
|
2118 641.362645 -0.031344 0.713317 0.000126
|
|||
|
|
2119 641.491971 0.031274 0.712047 0.000126
|
|||
|
|
2120 641.618215 0.031128 0.712757 0.000126
|
|||
|
|
2121 641.618340 -0.037261 0.711094 0.000125
|
|||
|
|
2122 641.622239 0.031873 0.722193 0.000127
|
|||
|
|
2123 641.623147 -0.094263 0.710048 0.000125
|
|||
|
|
2124 641.715151 -0.031216 0.709831 0.000125
|
|||
|
|
2125 641.731174 -0.031048 0.708206 0.000125
|
|||
|
|
2126 641.734443 0.030981 0.707194 0.000125
|
|||
|
|
2127 641.799444 0.030909 0.705908 0.000124
|
|||
|
|
2128 641.854602 0.030867 0.704244 0.000124
|
|||
|
|
2129 641.901152 0.030826 0.702571 0.000124
|
|||
|
|
2130 641.902493 0.030722 0.701462 0.000124
|
|||
|
|
2131 641.946242 0.030537 0.699699 0.000123
|
|||
|
|
2132 642.021091 -0.030929 0.698217 0.000123
|
|||
|
|
2133 642.114220 -0.030820 0.696573 0.000123
|
|||
|
|
2134 642.288257 -0.030517 0.694951 0.000123
|
|||
|
|
2135 642.296762 0.030286 0.693992 0.000122
|
|||
|
|
2136 642.419860 -0.030279 0.693043 0.000122
|
|||
|
|
2137 642.515489 0.030209 0.692205 0.000122
|
|||
|
|
2138 642.523616 -0.030209 0.691168 0.000122
|
|||
|
|
2139 642.628082 0.030235 0.689758 0.000122
|
|||
|
|
2140 642.650608 -0.030138 0.688512 0.000121
|
|||
|
|
2141 642.657798 -0.030094 0.688090 0.000121
|
|||
|
|
2142 642.659452 -0.030068 0.687263 0.000121
|
|||
|
|
2143 642.757206 0.030094 0.686497 0.000121
|
|||
|
|
2144 642.817338 0.029862 0.685039 0.000121
|
|||
|
|
2145 642.826399 -0.029733 0.684348 0.000121
|
|||
|
|
2146 642.830364 0.031393 0.683339 0.000121
|
|||
|
|
2147 642.838824 -0.029698 0.682138 0.000120
|
|||
|
|
2148 642.885392 -0.029691 0.680299 0.000120
|
|||
|
|
2149 642.932735 -0.029665 0.679390 0.000120
|
|||
|
|
2150 642.939635 -0.029586 0.678357 0.000120
|
|||
|
|
2151 643.009641 0.029567 0.677276 0.000119
|
|||
|
|
2152 643.021914 -0.029523 0.676370 0.000119
|
|||
|
|
2153 643.089994 -0.029567 0.675092 0.000119
|
|||
|
|
2154 643.091448 0.029487 0.673964 0.000119
|
|||
|
|
2155 643.121076 -0.029373 0.672935 0.000119
|
|||
|
|
2156 643.154186 0.029352 0.671228 0.000118
|
|||
|
|
2157 643.165472 -0.029267 0.670902 0.000118
|
|||
|
|
2158 643.173159 -0.029142 0.669866 0.000118
|
|||
|
|
2159 643.228719 0.029277 0.668874 0.000118
|
|||
|
|
2160 643.280806 0.029027 0.666830 0.000118
|
|||
|
|
2161 643.337440 -0.028937 0.665841 0.000117
|
|||
|
|
2162 643.388750 -0.028700 0.664573 0.000117
|
|||
|
|
2163 643.397769 0.028693 0.663293 0.000117
|
|||
|
|
2164 643.401325 0.028661 0.661782 0.000117
|
|||
|
|
2165 643.439271 0.028507 0.660753 0.000117
|
|||
|
|
2166 643.548303 -0.028535 0.659547 0.000116
|
|||
|
|
2167 643.597134 0.028502 0.657860 0.000116
|
|||
|
|
2168 643.680727 0.028495 0.656312 0.000116
|
|||
|
|
2169 643.689393 0.028480 0.655247 0.000116
|
|||
|
|
2170 643.738053 0.028393 0.654058 0.000115
|
|||
|
|
2171 643.786556 0.028390 0.652776 0.000115
|
|||
|
|
2172 643.873662 -0.028664 0.651700 0.000115
|
|||
|
|
2173 643.905091 0.028338 0.650625 0.000115
|
|||
|
|
2174 643.933290 0.028181 0.649695 0.000115
|
|||
|
|
2175 643.941352 0.028131 0.648185 0.000114
|
|||
|
|
2176 643.941586 0.028096 0.647048 0.000114
|
|||
|
|
2177 643.982656 0.028083 0.645830 0.000114
|
|||
|
|
2178 644.025524 -0.028056 0.644214 0.000114
|
|||
|
|
2179 644.109223 0.028006 0.643577 0.000114
|
|||
|
|
2180 644.109322 -0.030826 0.641935 0.000113
|
|||
|
|
2181 644.136376 0.027694 0.641228 0.000113
|
|||
|
|
2182 644.136996 -0.029147 0.639875 0.000113
|
|||
|
|
2183 644.150790 0.028564 0.639274 0.000113
|
|||
|
|
2184 644.153319 0.027953 0.639206 0.000113
|
|||
|
|
2185 644.164620 0.027753 0.638877 0.000113
|
|||
|
|
2186 644.166614 0.029366 0.637364 0.000112
|
|||
|
|
2187 644.183051 -0.027731 0.636008 0.000112
|
|||
|
|
2188 644.195063 0.027689 0.634756 0.000112
|
|||
|
|
2189 644.268178 -0.027656 0.633794 0.000112
|
|||
|
|
2190 644.274146 0.027640 0.632510 0.000112
|
|||
|
|
2191 644.314772 -0.027619 0.631607 0.000111
|
|||
|
|
2192 644.351178 -0.028038 0.629944 0.000111
|
|||
|
|
2193 644.396543 -0.027850 0.628885 0.000111
|
|||
|
|
2194 644.476000 0.027589 0.627966 0.000111
|
|||
|
|
2195 644.547349 -0.027479 0.627236 0.000111
|
|||
|
|
2196 644.576361 0.027416 0.625787 0.000110
|
|||
|
|
2197 644.602198 -0.027388 0.624996 0.000110
|
|||
|
|
2198 644.677711 0.027384 0.623343 0.000110
|
|||
|
|
2199 644.712362 0.027172 0.622423 0.000110
|
|||
|
|
2200 644.760867 -0.027171 0.621375 0.000110
|
|||
|
|
2201 644.789355 -0.027132 0.621041 0.000110
|
|||
|
|
2202 644.799455 -0.027082 0.619162 0.000109
|
|||
|
|
2203 644.841789 -0.026991 0.617959 0.000109
|
|||
|
|
2204 644.866341 -0.026910 0.617433 0.000109
|
|||
|
|
2205 644.866463 -0.032766 0.615874 0.000109
|
|||
|
|
2206 644.963822 -0.026901 0.614716 0.000108
|
|||
|
|
2207 644.970103 0.026861 0.613761 0.000108
|
|||
|
|
2208 645.043818 -0.027112 0.612417 0.000108
|
|||
|
|
2209 645.044373 -0.026845 0.610952 0.000108
|
|||
|
|
2210 645.130777 -0.026844 0.609828 0.000108
|
|||
|
|
2211 645.149615 -0.026779 0.609135 0.000107
|
|||
|
|
2212 645.152537 -0.027293 0.608920 0.000107
|
|||
|
|
2213 645.202497 0.026746 0.607579 0.000107
|
|||
|
|
2214 645.243659 -0.026674 0.605818 0.000107
|
|||
|
|
2215 645.276025 0.026609 0.605386 0.000107
|
|||
|
|
2216 645.284267 -0.027292 0.604413 0.000107
|
|||
|
|
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|
6678 654.102329 -0.000012 0.000252 0.000000
|
|||
|
|
6679 654.102329 -0.000011 0.000252 0.000000
|
|||
|
|
6680 654.102329 -0.000011 0.000251 0.000000
|
|||
|
|
6681 654.102329 -0.000011 0.000251 0.000000
|
|||
|
|
6682 654.102329 0.000011 0.000250 0.000000
|
|||
|
|
6683 654.102329 0.000011 0.000250 0.000000
|
|||
|
|
6684 654.102329 0.000012 0.000250 0.000000
|
|||
|
|
6685 654.102329 -0.000011 0.000250 0.000000
|
|||
|
|
6686 654.102329 -0.000011 0.000250 0.000000
|
|||
|
|
6687 654.102329 -0.000011 0.000249 0.000000
|
|||
|
|
6688 654.102329 -0.000011 0.000249 0.000000
|
|||
|
|
6689 654.102329 0.000011 0.000249 0.000000
|
|||
|
|
6690 654.102329 -0.000011 0.000250 0.000000
|
|||
|
|
6691 654.102329 -0.000024 0.000248 0.000000
|
|||
|
|
6692 654.102329 -0.000011 0.000248 0.000000
|
|||
|
|
6693 654.102329 -0.000011 0.000247 0.000000
|
|||
|
|
6694 654.102329 -0.000011 0.000247 0.000000
|
|||
|
|
6695 654.102329 0.000011 0.000246 0.000000
|
|||
|
|
6696 654.102329 0.000011 0.000247 0.000000
|
|||
|
|
6697 654.102329 0.000013 0.000246 0.000000
|
|||
|
|
6698 654.102329 0.000012 0.000246 0.000000
|
|||
|
|
6699 654.102329 0.000014 0.000245 0.000000
|
|||
|
|
6700 654.102329 -0.000011 0.000245 0.000000
|
|||
|
|
6701 654.102329 -0.000011 0.000244 0.000000
|
|||
|
|
6702 654.102329 -0.000011 0.000244 0.000000
|
|||
|
|
6703 654.102329 -0.000011 0.000243 0.000000
|
|||
|
|
6704 654.102329 -0.000011 0.000243 0.000000
|
|||
|
|
6705 654.102329 -0.000011 0.000242 0.000000
|
|||
|
|
6706 654.102329 -0.000011 0.000242 0.000000
|
|||
|
|
6707 654.102329 -0.000011 0.000241 0.000000
|
|||
|
|
6708 654.102329 -0.000011 0.000241 0.000000
|
|||
|
|
6709 654.102329 -0.000011 0.000241 0.000000
|
|||
|
|
6710 654.102329 -0.000011 0.000241 0.000000
|
|||
|
|
6711 654.102329 -0.000012 0.000240 0.000000
|
|||
|
|
6712 654.102329 -0.000011 0.000240 0.000000
|
|||
|
|
6713 654.102329 -0.000011 0.000239 0.000000
|
|||
|
|
6714 654.102329 0.000011 0.000239 0.000000
|
|||
|
|
6715 654.102329 -0.000011 0.000239 0.000000
|
|||
|
|
6716 654.102329 -0.000011 0.000239 0.000000
|
|||
|
|
6717 654.102329 0.000012 0.000238 0.000000
|
|||
|
|
6718 654.102329 0.000011 0.000238 0.000000
|
|||
|
|
6719 654.102329 0.000011 0.000238 0.000000
|
|||
|
|
6720 654.102329 -0.000011 0.000237 0.000000
|
|||
|
|
6721 654.102329 -0.000011 0.000237 0.000000
|
|||
|
|
6722 654.102329 0.000011 0.000236 0.000000
|
|||
|
|
6723 654.102329 -0.000012 0.000236 0.000000
|
|||
|
|
6724 654.102329 -0.000011 0.000235 0.000000
|
|||
|
|
6725 654.102329 0.000011 0.000235 0.000000
|
|||
|
|
6726 654.102329 0.000012 0.000235 0.000000
|
|||
|
|
6727 654.102329 0.000011 0.000235 0.000000
|
|||
|
|
6728 654.102329 0.000011 0.000234 0.000000
|
|||
|
|
6729 654.102329 0.000011 0.000235 0.000000
|
|||
|
|
6730 654.102329 0.000011 0.000235 0.000000
|
|||
|
|
6731 654.102329 0.000012 0.000234 0.000000
|
|||
|
|
6732 654.102329 0.000011 0.000234 0.000000
|
|||
|
|
6733 654.102329 -0.000012 0.000234 0.000000
|
|||
|
|
6734 654.102329 0.000011 0.000234 0.000000
|
|||
|
|
6735 654.102329 0.000012 0.000233 0.000000
|
|||
|
|
6736 654.102329 -0.000011 0.000233 0.000000
|
|||
|
|
6737 654.102329 -0.000011 0.000233 0.000000
|
|||
|
|
6738 654.102329 0.000011 0.000232 0.000000
|
|||
|
|
6739 654.102329 0.000011 0.000232 0.000000
|
|||
|
|
6740 654.102329 -0.000011 0.000232 0.000000
|
|||
|
|
6741 654.102329 0.000011 0.000232 0.000000
|
|||
|
|
6742 654.102329 -0.000012 0.000231 0.000000
|
|||
|
|
6743 654.102329 -0.000011 0.000231 0.000000
|
|||
|
|
6744 654.102329 -0.000011 0.000231 0.000000
|
|||
|
|
6745 654.102329 0.000011 0.000231 0.000000
|
|||
|
|
6746 654.102329 0.000011 0.000231 0.000000
|
|||
|
|
6747 654.102329 0.000011 0.000230 0.000000
|
|||
|
|
6748 654.102329 0.000011 0.000230 0.000000
|
|||
|
|
6749 654.102329 -0.000011 0.000230 0.000000
|
|||
|
|
6750 654.102329 0.000011 0.000229 0.000000
|
|||
|
|
6751 654.102329 0.000010 0.000229 0.000000
|
|||
|
|
6752 654.102329 0.000011 0.000229 0.000000
|
|||
|
|
6753 654.102329 0.000010 0.000228 0.000000
|
|||
|
|
6754 654.102329 0.000010 0.000228 0.000000
|
|||
|
|
6755 654.102329 0.000010 0.000227 0.000000
|
|||
|
|
6756 654.102329 -0.000010 0.000227 0.000000
|
|||
|
|
6757 654.102329 -0.000011 0.000227 0.000000
|
|||
|
|
6758 654.102329 -0.000010 0.000227 0.000000
|
|||
|
|
6759 654.102329 0.000012 0.000226 0.000000
|
|||
|
|
6760 654.102329 -0.000010 0.000226 0.000000
|
|||
|
|
6761 654.102329 -0.000010 0.000225 0.000000
|
|||
|
|
6762 654.102329 -0.000010 0.000225 0.000000
|
|||
|
|
6763 654.102329 0.000010 0.000225 0.000000
|
|||
|
|
6764 654.102329 0.000010 0.000224 0.000000
|
|||
|
|
6765 654.102329 0.000010 0.000224 0.000000
|
|||
|
|
6766 654.102329 -0.000010 0.000223 0.000000
|
|||
|
|
6767 654.102329 -0.000010 0.000223 0.000000
|
|||
|
|
6768 654.102329 0.000010 0.000222 0.000000
|
|||
|
|
6769 654.102329 -0.000010 0.000222 0.000000
|
|||
|
|
6770 654.102329 -0.000010 0.000222 0.000000
|
|||
|
|
6771 654.102329 0.000011 0.000223 0.000000
|
|||
|
|
6772 654.102329 -0.000018 0.000222 0.000000
|
|||
|
|
6773 654.102329 0.000010 0.000221 0.000000
|
|||
|
|
6774 654.102329 0.000010 0.000221 0.000000
|
|||
|
|
6775 654.102329 -0.000010 0.000222 0.000000
|
|||
|
|
6776 654.102329 -0.000018 0.000221 0.000000
|
|||
|
|
6777 654.102329 -0.000010 0.000220 0.000000
|
|||
|
|
6778 654.102329 -0.000010 0.000220 0.000000
|
|||
|
|
6779 654.102329 -0.000010 0.000219 0.000000
|
|||
|
|
6780 654.102329 0.000010 0.000219 0.000000
|
|||
|
|
6781 654.102329 0.000010 0.000219 0.000000
|
|||
|
|
6782 654.102329 -0.000010 0.000219 0.000000
|
|||
|
|
6783 654.102329 0.000010 0.000218 0.000000
|
|||
|
|
6784 654.102329 -0.000010 0.000218 0.000000
|
|||
|
|
6785 654.102329 0.000010 0.000217 0.000000
|
|||
|
|
6786 654.102329 0.000010 0.000217 0.000000
|
|||
|
|
6787 654.102329 -0.000010 0.000217 0.000000
|
|||
|
|
6788 654.102329 0.000010 0.000217 0.000000
|
|||
|
|
6789 654.102329 -0.000010 0.000216 0.000000
|
|||
|
|
6790 654.102329 -0.000011 0.000216 0.000000
|
|||
|
|
6791 654.102329 0.000010 0.000216 0.000000
|
|||
|
|
6792 654.102329 -0.000010 0.000216 0.000000
|
|||
|
|
|
|||
|
|
Number of molecular orbitals : 99
|
|||
|
|
Number of pi orbitals : 27
|
|||
|
|
Number of occupied pi orbitals : 3
|
|||
|
|
Number of virtual pi orbitals : 24
|
|||
|
|
Number of sigma orbitals : 72
|
|||
|
|
Number of occupied sigma orbitals : 12
|
|||
|
|
Number of virtual sigma orbitals : 54
|
|||
|
|
|
|||
|
|
All MOs before the localization Average : 12.8873448457; Median : 11.9305172122; Variance : 33.91086092; Standard deviation : 5.82330326533
|
|||
|
|
All MOs after the localization Average : 3.48774797073; Median : 2.28183070035; Variance : 5.37256282737; Standard deviation : 2.31787895011
|
|||
|
|
|
|||
|
|
Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
-- 1 -- -- 2 -- -- 3 -- -- 4 --
|
|||
|
|
1 5.11463 4.47174 0.0713009 0.0687814
|
|||
|
|
2 5.13306 4.56694 0.0687814 0.0703361
|
|||
|
|
3 6.79613 5.11463 0.0703361 0.0713009
|
|||
|
|
4 4.47174 5.13306 0.0976515 0.0954572
|
|||
|
|
5 4.56694 5.46068 0.10046 0.0976515
|
|||
|
|
6 6.05506 6.05506 0.0954572 0.10046
|
|||
|
|
7 7.70958 6.22579 1.76691 1.49358
|
|||
|
|
8 9.37634 6.22831 1.76691 1.4938
|
|||
|
|
9 9.36825 6.79613 1.76675 1.49389
|
|||
|
|
10 12.663 7.28549 1.76674 1.60064
|
|||
|
|
11 12.7324 7.29374 1.76678 1.60124
|
|||
|
|
12 10.9968 7.70958 2.11921 1.6013
|
|||
|
|
13 14.4664 7.82599 2.14416 1.60169
|
|||
|
|
14 9.23177 8.33286 2.11937 1.60181
|
|||
|
|
15 9.24727 8.60643 2.11922 1.60386
|
|||
|
|
16 8.33286 8.68593 1.76679 1.76674
|
|||
|
|
17 9.79263 8.79822 2.14398 1.76675
|
|||
|
|
18 9.8187 8.84928 2.14417 1.76678
|
|||
|
|
19 8.60643 8.94362 5.31178 1.76679
|
|||
|
|
20 9.15013 8.99974 5.31178 1.76691
|
|||
|
|
21 9.16231 9.08375 5.32469 1.76691
|
|||
|
|
22 9.2278 9.15013 3.49012 1.81241
|
|||
|
|
23 9.08375 9.16231 2.28137 1.81242
|
|||
|
|
24 8.84928 9.2278 3.48855 1.81274
|
|||
|
|
25 6.22831 9.23177 4.03987 2.11246
|
|||
|
|
26 6.22579 9.24727 3.48853 2.11247
|
|||
|
|
27 5.46068 9.32874 8.86562 2.11248
|
|||
|
|
28 7.29374 9.3329 5.28222 2.11255
|
|||
|
|
29 7.28549 9.36825 2.28183 2.11255
|
|||
|
|
30 8.68593 9.37634 8.86707 2.11262
|
|||
|
|
31 14.7696 9.79263 5.28231 2.11921
|
|||
|
|
32 13.2519 9.8187 1.81242 2.11922
|
|||
|
|
33 13.2774 10.0648 4.0399 2.11937
|
|||
|
|
34 14.2532 10.1369 2.28136 2.14398
|
|||
|
|
35 14.2058 10.1739 5.28293 2.14416
|
|||
|
|
36 13.9782 10.3658 2.28123 2.14417
|
|||
|
|
37 11.9779 10.9968 1.81241 2.14594
|
|||
|
|
38 11.9305 11.1607 3.48706 2.14598
|
|||
|
|
39 8.79822 11.1705 2.28125 2.14624
|
|||
|
|
40 10.0648 11.2978 3.49015 2.14635
|
|||
|
|
41 11.5746 11.4364 8.86565 2.14635
|
|||
|
|
42 11.59 11.4466 2.28184 2.14651
|
|||
|
|
43 11.803 11.5327 1.81274 2.15236
|
|||
|
|
44 11.1607 11.5746 4.04384 2.15242
|
|||
|
|
45 11.1705 11.59 3.48707 2.15295
|
|||
|
|
46 8.99974 11.6726 2.15242 2.28123
|
|||
|
|
47 10.1369 11.6775 2.14598 2.28125
|
|||
|
|
48 10.1739 11.803 2.11262 2.28136
|
|||
|
|
49 8.94362 11.9035 1.4938 2.28137
|
|||
|
|
50 11.4364 11.9305 1.6013 2.28183
|
|||
|
|
51 9.32874 11.9779 1.49389 2.28184
|
|||
|
|
52 9.3329 12.1039 7.29436 2.95884
|
|||
|
|
53 12.3132 12.2058 1.60386 2.95902
|
|||
|
|
54 12.2058 12.2444 1.49358 2.95903
|
|||
|
|
55 11.4466 12.3132 5.14166 2.95909
|
|||
|
|
56 11.2978 12.3179 7.29562 2.95912
|
|||
|
|
57 14.6056 12.3353 1.60169 2.95975
|
|||
|
|
58 14.6393 12.663 2.14594 3.48706
|
|||
|
|
59 13.5858 12.7324 2.14624 3.48707
|
|||
|
|
60 13.6949 13.1873 5.14137 3.48853
|
|||
|
|
61 13.7053 13.2259 2.95912 3.48855
|
|||
|
|
62 16.8176 13.2519 2.95884 3.49012
|
|||
|
|
63 7.82599 13.2761 4.11951 3.49015
|
|||
|
|
64 14.7718 13.2774 2.11247 4.03987
|
|||
|
|
65 12.3353 13.2932 2.15236 4.0399
|
|||
|
|
66 12.3179 13.5858 4.33125 4.04384
|
|||
|
|
67 12.1039 13.5911 4.33431 4.11935
|
|||
|
|
68 11.9035 13.6949 1.60181 4.11937
|
|||
|
|
69 13.2761 13.7053 2.14651 4.11951
|
|||
|
|
70 13.2259 13.7291 4.11937 4.11952
|
|||
|
|
71 13.1873 13.9782 7.29576 4.11953
|
|||
|
|
72 11.5327 14.2058 4.12043 4.12043
|
|||
|
|
73 12.2444 14.2532 1.60064 4.33125
|
|||
|
|
74 13.7291 14.4169 4.11952 4.33338
|
|||
|
|
75 13.5911 14.4664 2.11255 4.33431
|
|||
|
|
76 11.6726 14.6056 4.33338 5.14137
|
|||
|
|
77 11.6775 14.6393 7.2957 5.14161
|
|||
|
|
78 14.4169 14.7696 8.50418 5.14166
|
|||
|
|
79 10.3658 14.7718 8.50196 5.28222
|
|||
|
|
80 16.3447 15.0651 4.11953 5.28231
|
|||
|
|
81 13.2932 15.0981 2.11246 5.28293
|
|||
|
|
82 15.0981 16.3447 5.14161 5.31178
|
|||
|
|
83 15.0651 16.8176 2.11255 5.31178
|
|||
|
|
84 19.3335 17.9074 8.50102 5.32469
|
|||
|
|
85 18.5503 17.9853 2.95902 7.29436
|
|||
|
|
86 18.5436 18.199 2.14635 7.29526
|
|||
|
|
87 18.7902 18.5436 2.14635 7.29562
|
|||
|
|
88 20.522 18.5503 7.29526 7.2957
|
|||
|
|
89 19.8167 18.7902 2.95903 7.29576
|
|||
|
|
90 19.784 19.3335 1.60124 7.29615
|
|||
|
|
91 22.1095 19.784 2.15295 8.17918
|
|||
|
|
92 22.0781 19.8167 2.95909 8.17935
|
|||
|
|
93 18.199 20.522 2.95975 8.17976
|
|||
|
|
94 17.9853 22.0781 4.11935 8.50102
|
|||
|
|
95 17.9074 22.1095 7.29615 8.50196
|
|||
|
|
96 28.7524 28.7524 2.11248 8.50418
|
|||
|
|
97 33.5346 33.1567 8.17976 8.86562
|
|||
|
|
98 33.1567 33.5346 8.17935 8.86565
|
|||
|
|
99 39.2014 39.2014 8.17918 8.86707
|
|||
|
|
|
|||
|
|
|
|||
|
|
Occupied orbitals : Number of molecular orbitals : 15
|
|||
|
|
Occupied orbitals before localization Average : 10.0436611091; Median : 9.36825366851; Variance : 3.49167857488; Standard deviation : 1.86860337549
|
|||
|
|
Occupied orbitals after localization Average : 2.62261560452; Median : 2.1192182072; Variance : 1.9718440664; Standard deviation : 1.40422365256
|
|||
|
|
|
|||
|
|
|
|||
|
|
Core orbitals : Number of molecular orbitals : 6
|
|||
|
|
Core orbitalses before localization : Average : 10.4744055596; Median : 10.1865797503; Variance : 4.04703071323; Standard deviation : 2.01172331925
|
|||
|
|
Core orbitals after localization : Average : 1.82554909268; Median : 1.76684354357; Variance : 0.0206970872404; Standard deviation : 0.143864822804
|
|||
|
|
|
|||
|
|
|
|||
|
|
Valence orbitals : Number of molecular orbitals : 9
|
|||
|
|
Valence orbitals before localization : Average : 9.75649814217; Median : 9.23177367039; Variance : 3.34911733326; Standard deviation : 1.83005937971
|
|||
|
|
Valence rbitals after localization : Average : 3.15399327909; Median : 2.14416489994; Variance : 2.64364765629; Standard deviation : 1.62592978209
|
|||
|
|
|
|||
|
|
|
|||
|
|
Virtual orbitals : Number of molecular orbitals : 84
|
|||
|
|
Virtual orbitals before localization : Average : 13.395145513; Median : 12.278757415; Variance : 37.7279812617; Standard deviation : 6.14231074285
|
|||
|
|
Virtual orbitals after localization : Average : 3.64223589327; Median : 2.9590570681; Variance : 5.85149087298; Standard deviation : 2.41898550491
|
|||
|
|
|
|||
|
|
+ qp set_file triazine.localized
|
|||
|
|
+ case $1 in
|
|||
|
|
+ [[ -d triazine.localized ]]
|
|||
|
|
+ ezfio set_file triazine.localized
|
|||
|
|
+ case $1 in
|
|||
|
|
+ shift
|
|||
|
|
+ _ezfio_set_file triazine.localized
|
|||
|
|
+ _require_first_argument triazine.localized
|
|||
|
|
+ [[ -z triazine.localized ]]
|
|||
|
|
+ return 0
|
|||
|
|
+ [[ ! -d triazine.localized ]]
|
|||
|
|
+ export EZFIO_FILE=triazine.localized
|
|||
|
|
+ EZFIO_FILE=triazine.localized
|
|||
|
|
+ _ezfio_info 'Set file triazine.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 triazine.localized ]]
|
|||
|
|
+ [[ ! -d triazine.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 triazine.localized ]]
|
|||
|
|
+ [[ ! -d triazine.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 triazine.localized ]]
|
|||
|
|
+ [[ ! -d triazine.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 triazine.localized ]]
|
|||
|
|
+ [[ ! -d triazine.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_$@' triazine.localized
|
|||
|
|
++ qp_run fci triazine.localized
|
|||
|
|
0.02 % in 1 seconds
|
|||
|
|
50.00 % in 9 seconds
|
|||
|
|
16.67 % in 7 seconds
|
|||
|
|
9.09 % in 7 seconds
|
|||
|
|
4.76 % in 6 seconds
|
|||
|
|
2.44 % in 6 seconds
|
|||
|
|
1.23 % in 7 seconds
|
|||
|
|
0.62 % in 7 seconds
|
|||
|
|
0.31 % in 6 seconds
|
|||
|
|
0.16 % in 7 seconds
|
|||
|
|
0.08 % in 7 seconds
|
|||
|
|
0.04 % in 7 seconds
|
|||
|
|
0.02 % in 10 seconds
|
|||
|
|
0.01 % in 7 seconds
|
|||
|
|
9.64 % in 17 seconds
|
|||
|
|
0.00 % in 7 seconds
|
|||
|
|
4.44 % in 17 seconds
|
|||
|
|
9.29 % in 27 seconds
|
|||
|
|
14.03 % in 37 seconds
|
|||
|
|
0.00 % in 6 seconds
|
|||
|
|
2.21 % in 16 seconds
|
|||
|
|
4.72 % in 26 seconds
|
|||
|
|
7.30 % in 36 seconds
|
|||
|
|
9.85 % in 46 seconds
|