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polarizabilities: move proposed files from unit tests
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‎DALTON/DALTON-2015/Trp_polar_response.out

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‎DALTON/DALTON-2015/Trp_polar_static.out

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‎DALTON/DALTON-2015/trithiolane_polar_abalnr.out

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‎DALTON/DALTON-2015/trithiolane_polar_response.out

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‎DALTON/DALTON-2015/trithiolane_polar_static.out

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‎GAMESS/GAMESS-US2014/Trp_polar_freq.out

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‎GAMESS/GAMESS-US2014/trithiolane_polar_freq.out

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‎GAMESS/GAMESS-US2014/trithiolane_polar_tdhf.out

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‎Molpro/Molpro2012/trithiolane_polar.out

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Primary working directories : /scratch/3652119.clusman0a.frank.sam.pitt.edu
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Secondary working directories : /scratch/3652119.clusman0a.frank.sam.pitt.edu
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Wavefunction directory : /scratch/3652119.clusman0a.frank.sam.pitt.edu/
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Main file repository : /scratch/3652119.clusman0a.frank.sam.pitt.edu/
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SHA1 : f8cfea266908527a8826bdcd5983aaf62e47d3bf
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NAME : 2012.1.23
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ARCHNAME : Linux/x86_64
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FC : /opt/sam/intel/composer_xe_2015.1.133/bin/intel64/ifort
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FCVERSION : 15.0.1
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BLASLIB : -L/opt/sam/intel/composer_xe_2015.1.133/mkl/lib/intel64 -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core
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id : cfopitt
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Nodes nprocs
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n163 3
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Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1
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ga_uses_ma=false, calling ma_init with nominal heap.
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GA-space will be limited to 8.0 MW (determined by -G option)
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=sf
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***,trithiolane static polarizability
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basis, 6-31g*
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geometry={
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S -1.71956 -0.00008 -0.00009
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S 1.13397 0.99623 0.32378
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S 1.13395 -0.99624 -0.32388
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C -0.51264 1.34934 -0.38930
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C -0.51251 -1.34919 0.38961
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H -0.43862 1.46792 -1.47144
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H -0.87301 2.27578 0.06671
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H -0.43822 -1.46730 1.47178
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H -0.87299 -2.27583 -0.06589
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}
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{rhf
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wf,64,1,0
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polarizability}
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Variables initialized (782), CPU time= 0.01 sec
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Commands initialized (547), CPU time= 0.01 sec, 517 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, University College Cardiff Consultants Limited, 2008
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Version 2012.1 linked May 6 2015 10:26:36
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**********************************************************************************************************************************
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LABEL * trithiolane static polarizability
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Linux-2.6.32-358.18.1.el6.646g0000.x86_64/n163(x86_64) 64 bit mpp version DATE: 01-Aug-16 TIME: 12:13:05
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**********************************************************************************************************************************
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SHA1: f8cfea266908527a8826bdcd5983aaf62e47d3bf
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**********************************************************************************************************************************
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Variable memory set to 8000000 words, buffer space 230000 words
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SETTING BASIS = 6-31G*
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Geometry recognized as XYZ
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Recomputing integrals since basis changed
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Using spherical harmonics
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Library entry S S 6-31G selected for orbital group 1
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Library entry S P 6-31G selected for orbital group 1
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Library entry S D 6-31G* selected for orbital group 1
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Library entry C S 6-31G selected for orbital group 2
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Library entry C P 6-31G selected for orbital group 2
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Library entry C D 6-31G* selected for orbital group 2
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Library entry H S 6-31G selected for orbital group 3
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1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C1
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 S 16.00 -3.249497467 -0.000151178 -0.000170075
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2 S 16.00 2.142892741 1.882601864 0.611855527
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3 S 16.00 2.142854947 -1.882620761 -0.612044499
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4 C 6.00 -0.968749204 2.549883058 -0.735670383
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5 C 6.00 -0.968503540 -2.549599599 0.736256198
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6 H 1.00 -0.828871676 2.773966783 -2.780618619
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7 H 1.00 -1.649749810 4.300600935 0.126063630
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8 H 1.00 -0.828115785 -2.772795153 2.781261126
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9 H 1.00 -1.649712015 -4.300695422 -0.124514055
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Bond lengths in Bohr (Angstrom)
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1-4 3.499349646 1-5 3.499277669 2-3 3.959145450 2-4 3.455923301 3-5 3.455911916
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( 1.851776079) ( 1.851737990) ( 2.095089539) ( 1.828795847) ( 1.828789822)
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4-6 2.061939021 4-7 2.066726983 5-8 2.061933590 5-9 2.066714057
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( 1.091131136) ( 1.093664816) ( 1.091128262) ( 1.093657977)
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Bond angles
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1-4-2 111.35698148 1-4-6 109.38161529 1-4-7 108.35456046 1-5-3 111.35477548
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1-5-8 109.38829446 1-5-9 108.34846208 2-3-5 93.60892665 2-4-6 110.28001740
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2-4-7 107.31728454 3-2-4 93.61668340 3-5-8 110.27545283 3-5-9 107.32424677
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4-1-5 98.64429631 6-4-7 110.10940639 8-5-9 110.10852166
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NUCLEAR CHARGE: 64
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NUMBER OF PRIMITIVE AOS: 228
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NUMBER OF SYMMETRY AOS: 223
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NUMBER OF CONTRACTIONS: 90 ( 90A )
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NUMBER OF CORE ORBITALS: 17 ( 17A )
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NUMBER OF VALENCE ORBITALS: 24 ( 24A )
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NUCLEAR REPULSION ENERGY 360.50839631
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Eigenvalues of metric
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1 0.127E-01 0.135E-01 0.262E-01 0.263E-01 0.404E-01 0.551E-01 0.559E-01 0.642E-01
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Contracted 2-electron integrals neglected if value below 1.0D-11
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AO integral compression algorithm 1 Integral accuracy 1.0D-11
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35.389 MB (compressed) written to integral file ( 44.6%)
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Node minimum: 9.699 MB, node maximum: 13.107 MB
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 2796885. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 2796885 RECORD LENGTH: 524288
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Memory used in sort: 3.35 MW
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SORT1 READ 9864362. AND WROTE 2599720. INTEGRALS IN 8 RECORDS. CPU TIME: 0.25 SEC, REAL TIME: 0.35 SEC
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SORT2 READ 7686649. AND WROTE 8386560. INTEGRALS IN 150 RECORDS. CPU TIME: 0.08 SEC, REAL TIME: 0.13 SEC
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Node minimum: 2794155. Node maximum: 2796885. integrals
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 18 11.09 500 610 700 900 950 970 1000 129 960 1100
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VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1700
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T V H0 H01 AOSYM SMH MOLCAS OPER
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PROGRAMS * TOTAL INT
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CPU TIMES * 1.44 1.32
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REAL TIME * 1.89 SEC
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DISK USED * 130.32 MB
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GA USED * 0.00 MB (max) 0.00 MB (current)
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**********************************************************************************************************************************
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1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
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NUMBER OF ELECTRONS: 32+ 32- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet
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CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.28E-07 (Energy)
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MAX. NUMBER OF ITERATIONS: 60
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INTERPOLATION TYPE: DIIS
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INTERPOLATION STEPS: 2 (START) 1 (STEP)
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LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
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Orbital guess generated from atomic densities. Full valence occupancy: 32
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Molecular orbital dump at record 2100.2
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ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB.
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1 0.000D+00 0.000D+00 -1270.52613001 1678.085575 -0.15053 0.00010 0.00035 0 start
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2 0.000D+00 0.399D-02 -1270.56935643 1683.499942 -0.30954 0.00003 0.00020 1 diag
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3 0.682D-02 0.164D-02 -1270.57553328 1681.264123 -0.25608 0.00006 0.00025 2 diag
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4 0.236D-02 0.561D-03 -1270.57658613 1681.700652 -0.25045 0.00005 0.00023 3 diag
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5 0.113D-02 0.101D-03 -1270.57662905 1681.732626 -0.26543 0.00005 0.00023 4 diag
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6 0.250D-03 0.329D-04 -1270.57663473 1681.711466 -0.26092 0.00005 0.00023 5 diag
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7 0.105D-03 0.799D-05 -1270.57663511 1681.710475 -0.26189 0.00005 0.00023 6 diag
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8 0.259D-04 0.218D-05 -1270.57663515 1681.710683 -0.26176 0.00005 0.00023 7 diag
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9 0.823D-05 0.647D-06 -1270.57663515 1681.710383 -0.26185 0.00005 0.00023 0 orth
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Final occupancy: 32
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!RHF STATE 1.1 Energy -1270.576635154335
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Nuclear energy 360.50839631
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One-electron energy -2471.94022290
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Two-electron energy 840.85519143
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Virial quotient -0.99974503
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!RHF STATE 1.1 Dipole moment -0.26185445 0.00004817 0.00023218
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Dipole moment /Debye -0.66552403 0.00012243 0.00059011
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Starting polarizability calculation
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CPHF needed 17 iterations for 3 perturbations. Total CPU time: 1.34 sec
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SCF dipole polarizabilities
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DMX DMY DMZ
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DMX 71.880770 0.000404 0.000098
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DMY 0.000404 75.128335 1.459905
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DMZ 0.000098 1.459904 46.132154
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Average 64.380420
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Orbital energies:
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1.1 2.1 3.1 4.1 5.1 6.1 7.1 8.1 9.1 10.1
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-91.972686 -91.972671 -91.952868 -11.305124 -11.305109 -8.988138 -8.987988 -8.967727 -6.669926 -6.669694
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11.1 12.1 13.1 14.1 15.1 16.1 17.1 18.1 19.1 20.1
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-6.668329 -6.668271 -6.665732 -6.665725 -6.649639 -6.648354 -6.646000 -1.136658 -1.016830 -0.994668
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21.1 22.1 23.1 24.1 25.1 26.1 27.1 28.1 29.1 30.1
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-0.814319 -0.810421 -0.644257 -0.626386 -0.592817 -0.532229 -0.505306 -0.491890 -0.431254 -0.409908
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31.1 32.1 33.1 34.1
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-0.358599 -0.345399 0.093977 0.146831
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HOMO 32.1 -0.345399 = -9.3988eV
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LUMO 33.1 0.093977 = 2.5572eV
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LUMO-HOMO 0.439376 = 11.9560eV
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 18 11.09 500 610 700 900 950 970 1000 129 960 1100
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VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1700
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T V H0 H01 AOSYM SMH MOLCAS OPER
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2 4 0.64 700 1000 520 2100
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GEOM BASIS MCVARS RHF
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PROGRAMS * TOTAL RHF INT
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CPU TIMES * 3.27 1.82 1.32
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REAL TIME * 3.82 SEC
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DISK USED * 168.85 MB
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SF USED * 0.03 MB
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GA USED * 0.00 MB (max) 0.00 MB (current)
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**********************************************************************************************************************************
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RHF-SCF
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-1270.57663515
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**********************************************************************************************************************************
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Variable memory released

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