683 lines
31 KiB
Plaintext
683 lines
31 KiB
Plaintext
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Working directory : /state/partition1/1191646/molpro.L5qUgwmWRb/
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Global scratch directory : /state/partition1/1191646/molpro.L5qUgwmWRb/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1191646/molpro.L5qUgwmWRb/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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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=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,C3, CASPT3(12,12)/aug-cc-pVTZ calculation between Sigma(+)(g) states with IPEA
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memory,800,m
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.0000000000 0.0000000000 0.0000000000
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C 0.0000000000 0.0000000000 2.4534561343
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C 0.0000000000 0.0000000000 -2.4534561343}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,1,1,0
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closed,2,0,0,0,1,0,0,0
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wf,18,1,0
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state,2
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lquant,0,0
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expec2,lzz
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3,ipea=0.25
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wf,18,1,0
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state,2,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * C3, CASPT3(12,12)/aug-cc-pVTZ calculation between Sigma(+)(g) states w
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64 bit serial version DATE: 05-Dec-21 TIME: 22:41:38
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 800 MW
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Total memory per node: 800 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 800.0 MW
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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PROGRAM * 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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 0.000000000
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2 C 6.00 0.000000000 0.000000000 2.453456134
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3 C 6.00 0.000000000 0.000000000 -2.453456134
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Bond lengths in Bohr (Angstrom)
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1-2 2.453456134 1-3 2.453456134
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( 1.298313074) ( 1.298313074)
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Bond angles
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2-1-3 180.00000000
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NUCLEAR CHARGE: 18
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NUMBER OF PRIMITIVE AOS: 201
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NUMBER OF SYMMETRY AOS: 174
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NUMBER OF CONTRACTIONS: 138 ( 30Ag + 19B3u + 19B2u + 8B1g + 27B1u + 14B2g + 14B3g + 7Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 2Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 12 ( 3Ag + 2B3u + 2B2u + 0B1g + 3B1u + 1B2g + 1B3g + 0Au )
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NUCLEAR REPULSION ENERGY 36.68294645
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 1 2 1 2
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Eigenvalues of metric
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1 0.431E-04 0.230E-03 0.145E-02 0.178E-02 0.987E-02 0.301E-01 0.417E-01 0.488E-01
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2 0.968E-03 0.513E-02 0.129E-01 0.244E-01 0.690E-01 0.102E+00 0.166E+00 0.226E+00
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3 0.968E-03 0.513E-02 0.129E-01 0.244E-01 0.690E-01 0.102E+00 0.166E+00 0.226E+00
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4 0.417E-01 0.941E-01 0.357E+00 0.552E+00 0.830E+00 0.118E+01 0.190E+01 0.358E+01
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5 0.419E-04 0.668E-03 0.768E-03 0.169E-02 0.830E-02 0.184E-01 0.197E-01 0.370E-01
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6 0.897E-03 0.770E-02 0.508E-01 0.782E-01 0.157E+00 0.294E+00 0.361E+00 0.428E+00
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7 0.897E-03 0.770E-02 0.508E-01 0.782E-01 0.157E+00 0.294E+00 0.361E+00 0.428E+00
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8 0.197E-01 0.224E+00 0.419E+00 0.511E+00 0.791E+00 0.170E+01 0.279E+01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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49.021 MB (compressed) written to integral file ( 63.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 6034062. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 6034062 RECORD LENGTH: 524288
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Memory used in sort: 6.59 MW
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SORT1 READ 9629286. AND WROTE 4961010. INTEGRALS IN 15 RECORDS. CPU TIME: 0.24 SEC, REAL TIME: 0.27 SEC
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SORT2 READ 4961010. AND WROTE 6034062. INTEGRALS IN 187 RECORDS. CPU TIME: 0.21 SEC, REAL TIME: 0.24 SEC
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FILE SIZES: FILE 1: 79.5 MBYTE, FILE 4: 62.9 MBYTE, TOTAL: 142.4 MBYTE
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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 19 59.38 500 610 700 900 950 970 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 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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PROGRAMS * TOTAL INT
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CPU TIMES * 1.46 1.36
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REAL TIME * 1.73 SEC
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DISK USED * 136.15 MB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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State symmetry 1: Projection for operator LZ squared value = 0 0
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Number of closed-shell orbitals: 3 ( 2 0 0 0 1 0 0 0 )
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Number of active orbitals: 12 ( 3 2 2 0 3 1 1 0 )
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Number of external orbitals: 123 ( 25 17 17 8 23 13 13 7 )
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State symmetry 1
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Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 28888 (106872 determinants, 853776 intermediate states)
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Orbital guess generated from atomic densities. Full valence occupancy: 5 2 2 0 4 1 1 0
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 2 1 1 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 2 1 1 1 1 2 1 1
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Wavefunction dump at record 2140.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000 0.50000
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Number of orbital rotations: 320 ( 9 closed/active, 73 closed/virtual, 0 active/active, 238 active/virtual )
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Total number of variables: 214064
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 41 73 0 -113.32148885 -113.47777858 -0.15628973 0.22015200 0.00069876 0.00083765 0.18E+01 11.53
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2 11 37 0 -113.46603706 -113.46920477 -0.00316771 0.07378907 0.00006687 0.00009058 0.20E+00 16.90
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3 6 22 0 -113.46921556 -113.46921573 -0.00000017 0.00056424 0.00000826 0.00001038 0.87E-03 20.02
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4 5 22 0 -113.46921573 -113.46921573 -0.00000000 0.00000128 0.00000001 0.00000007 0.50E-05 23.21
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CONVERGENCE REACHED! Final gradient: 0.00000125 ( 0.12E-05)
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Final energy: -113.46921573
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.99800
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2.1 2.00000 0.00000 2 1 s 0.99835
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3.1 1.00000 0.00000 1 2 s 0.77526 1 4 s -0.35955 1 5 s -0.25759 2 2 s 0.56966
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2 1 pz -0.35828
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4.1 1.00000 0.00000 1 2 s -0.34370 2 2 s 0.71806 2 1 pz 0.66196
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5.1 1.00000 0.00000 1 2 s 1.35965 1 5 s 0.41009 2 2 s -0.81809 2 5 s -0.25214
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2 1 pz 1.25520
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1.2 1.00000 0.00000 1 1 px 0.64557 2 1 px 0.60188
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2.2 1.00000 0.00000 1 1 px -0.98102 2 1 px 0.96433
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1.3 1.00000 0.00000 1 1 py 0.64557 2 1 py 0.60188
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2.3 1.00000 0.00000 1 1 py -0.98102 2 1 py 0.96433
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1.5 2.00000 0.00000 2 1 s 0.99990
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2.5 1.00000 0.00000 1 1 pz 0.65420 2 2 s 0.78557 2 1 pz -0.37195
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3.5 1.00000 0.00000 1 1 pz -0.40419 2 2 s 0.52761 2 4 s 0.33802 2 1 pz 0.82949
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4.5 1.00000 0.00000 1 1 pz 1.81370 1 3 pz 0.65828 2 2 s -0.98982 2 4 s -1.69145
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2 5 s -0.48346 2 1 pz 1.18797 2 3 pz 0.60596
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1.6 1.00000 0.00000 2 1 px 0.98757
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1.7 1.00000 0.00000 2 1 py 0.98757
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CI Coefficients of symmetry 1
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=============================
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220 20 20 220 0 0 0.91355889 0.01841375
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220 20 20 200 0 2 -0.05494922 0.50231143
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220 20 20 200 2 0 -0.05494913 0.50229553
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200 20 20 220 0 2 -0.06021747 -0.36997704
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200 20 20 220 2 0 -0.06021745 -0.36996491
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220 00 20 220 2 0 -0.12201754 0.00434493
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220 20 00 220 0 2 -0.12201749 0.00434525
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220 b0 a0 220 a b -0.09928518 -0.00053972
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220 a0 b0 220 b a -0.09928518 -0.00053972
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220 00 20 200 2 2 0.00770315 -0.09100477
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220 20 00 200 2 2 0.00770313 -0.09100245
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2b0 a0 20 2b0 a 2 -0.00038428 0.08918387
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2a0 b0 20 2a0 b 2 -0.00038428 0.08918387
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2a0 20 b0 2a0 2 b -0.00038427 0.08918116
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2b0 20 a0 2b0 2 a -0.00038427 0.08918116
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220 a0 a0 220 b b 0.08069634 0.00295767
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220 b0 b0 220 a a 0.08069634 0.00295767
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200 00 20 220 2 2 0.00798778 0.07876972
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200 20 00 220 2 2 0.00798778 0.07876766
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2b0 20 2a 2b0 0 a 0.00193577 -0.06727873
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2a0 20 2b 2a0 0 b 0.00193577 -0.06727873
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2a0 2b 20 2a0 b 0 0.00193577 -0.06727654
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2b0 2a 20 2b0 a 0 0.00193577 -0.06727654
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2a0 b0 20 2b0 a 2 0.01210567 -0.06315114
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2b0 a0 20 2a0 b 2 0.01210567 -0.06315114
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2b0 20 a0 2a0 2 b 0.01210566 -0.06314932
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2a0 20 b0 2b0 2 a 0.01210566 -0.06314932
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220 02 20 220 0 0 -0.06016137 -0.00214144
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220 20 02 220 0 0 -0.06016136 -0.00214147
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220 20 22 200 0 0 -0.01970298 -0.05612078
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220 22 20 200 0 0 -0.01970295 -0.05611929
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Energy: -113.57646634 -113.36196511
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -113.576466343468
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Nuclear energy 36.68294645
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Kinetic energy 113.67586674
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One electron energy -224.26466479
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Two electron energy 74.00525199
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Virial ratio 1.99912558
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 2.1
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=====================
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!MCSCF STATE 2.1 Energy -113.361965110476
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Nuclear energy 36.68294645
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Kinetic energy 113.27466124
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One electron energy -224.24898650
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Two electron energy 74.20407494
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Virial ratio 2.00077073
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!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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State-averaged charge density matrix saved on record 2140.2 (density set 1)
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No non-zero expectation values
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Expectation values for two-electron operators:
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!MCSCF expec <1.1|LZLZ|1.1> 0.000000000000
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!MCSCF expec <2.1|LZLZ|2.1> 0.000000001014
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -11.31323 2 1 s 0.99935
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2.1 2.00000 -11.26145 1 1 s 0.99899
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3.1 1.98309 -1.08011 1 2 s 0.74500 1 4 s -0.36212 1 5 s -0.25292 2 2 s 0.61344
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2 1 pz -0.33288
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4.1 1.60042 -0.42691 1 2 s -0.42507 2 2 s 0.71103 2 1 pz 0.64207
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5.1 0.02617 0.68515 1 2 s 1.35355 1 5 s 0.41260 2 2 s -0.79217 2 5 s -0.25318
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2 1 pz 1.27241
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1.2 1.88921 -0.44646 1 1 px 0.64967 2 1 px 0.59783
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2.2 0.06083 0.33749 1 1 px -0.97831 2 1 px 0.96685
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1.3 1.88921 -0.44646 1 1 py 0.64967 2 1 py 0.59784
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2.3 0.06083 0.33749 1 1 py -0.97831 2 1 py 0.96685
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1.5 2.00000 -11.31294 2 1 s 0.99990
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2.5 1.96896 -0.90871 1 1 pz 0.63004 2 2 s 0.80925 2 1 pz -0.34702
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3.5 1.35491 -0.36007 1 1 pz -0.46224 2 2 s 0.51695 2 4 s 0.37420 2 1 pz 0.82001
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4.5 0.01265 1.17018 1 1 pz 1.80838 1 3 pz 0.65602 2 2 s -0.97627 2 4 s -1.68519
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2 5 s -0.48336 2 1 pz 1.20201 2 3 pz 0.60279
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1.6 0.57685 -0.07472 2 1 px 0.98757
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1.7 0.57688 -0.07472 2 1 py 0.98757
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1
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Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
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Reoptimze the CI vectors with pseudo canonical orbitals
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CI Coefficients of symmetry 1
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=============================
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220 20 20 220 0 0 0.91516506 0.01876763
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220 20 20 200 0 2 -0.05352508 0.50106207
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220 20 20 200 2 0 -0.05352501 0.50104579
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200 20 20 220 0 2 -0.05818025 -0.36972625
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200 20 20 220 2 0 -0.05818026 -0.36971384
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220 20 00 220 0 2 -0.12282893 0.00460784
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220 00 20 220 2 0 -0.12282877 0.00460754
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220 b0 a0 220 a b -0.09997143 -0.00055831
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220 a0 b0 220 b a -0.09997143 -0.00055831
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220 00 20 200 2 2 0.00754943 -0.09034808
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220 20 00 200 2 2 0.00754942 -0.09034570
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2b0 a0 20 2b0 a 2 -0.00038798 0.08856177
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2a0 b0 20 2a0 b 2 -0.00038798 0.08856177
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2a0 20 b0 2a0 2 b -0.00038797 0.08855900
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2b0 20 a0 2b0 2 a -0.00038797 0.08855900
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220 a0 a0 220 b b 0.08126115 0.00302955
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220 b0 b0 220 a a 0.08126115 0.00302955
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200 00 20 220 2 2 0.00769512 0.07850228
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200 20 00 220 2 2 0.00769513 0.07850017
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2b0 20 2a 2b0 0 a 0.00217194 -0.06678805
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2a0 20 2b 2a0 0 b 0.00217194 -0.06678805
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2a0 2b 20 2a0 b 0 0.00217194 -0.06678584
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2b0 2a 20 2b0 a 0 0.00217194 -0.06678584
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2a0 b0 20 2b0 a 2 0.01176195 -0.06347441
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2b0 a0 20 2a0 b 2 0.01176195 -0.06347441
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2b0 20 a0 2a0 2 b 0.01176193 -0.06347251
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2a0 20 b0 2b0 2 a 0.01176193 -0.06347251
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220 20 02 220 0 0 -0.06016558 -0.00222730
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220 02 20 220 0 0 -0.06016554 -0.00222726
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220 20 22 200 0 0 -0.01906187 -0.05599776
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220 22 20 200 0 0 -0.01906187 -0.05599626
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Energy: -113.57646634 -113.36196511
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 21 63.04 500 610 700 900 950 970 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 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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1700(1)
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OPER
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2 4 2.75 700 1000 520 2140
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GEOM BASIS MCVARS MCSCF
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PROGRAMS * TOTAL MULTI INT
|
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CPU TIMES * 28.01 26.55 1.36
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REAL TIME * 29.63 SEC
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DISK USED * 136.15 MB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 2 Roots: 1 3
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Number of reference states: 2 Roots: 1 3
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Reference symmetry: 1 Singlet
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Number of electrons: 18
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Maximum number of shells: 7
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Maximum number of spin couplings: 132
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Reference space: 9886 conf 28888 CSFs
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N elec internal: 73789 conf 226512 CSFs
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N-1 el internal: 69576 conf 339768 CSFs
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N-2 el internal: 58002 conf 451428 CSFs
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Number of electrons in valence space: 12
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Maximum number of open shell orbitals in reference space: 10
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Maximum number of open shell orbitals in internal spaces: 12
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Number of core orbitals: 3 ( 2 0 0 0 1 0 0 0 )
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Number of active orbitals: 12 ( 3 2 2 0 3 1 1 0 )
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Number of external orbitals: 123 ( 25 17 17 8 23 13 13 7 )
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Integral transformation finished. Total CPU: 0.04 sec, npass= 1 Memory used: 0.26 MW
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Number of p-space configurations: 10
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -113.57646634
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3 -113.36196511
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2 -113.38622186
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Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-02
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Number of N-2 electron functions: 288
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Number of N-1 electron functions: 339768
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Number of internal configurations: 28888
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Number of singly external configurations: 5232152
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Number of doubly external configurations: 283672
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Total number of contracted configurations: 5544712
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Total number of uncontracted configurations: 431683792
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Weight factors for SA-density in H0: 0.500000 0.500000
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FIMAX= 0.43D-06 FXMAX= 0.13D-06 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 36.68294645
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Core energy: -117.45800535
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Zeroth-order valence energy: -4.50823277 -4.09034380
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Zeroth-order total energy: -85.28329167 -84.86540271
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First-order energy: -28.29317467 -28.49656241
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Diagonal Coupling coefficients finished. Storage:17368976 words, CPU-Time: 10.44 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 972907 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.03418787 -0.01025636 -113.58672270 -0.01025636 -0.21597388 0.34D-01 0.27D-01 25.24
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1 2 3 1.03340412 -0.01002124 -113.37198635 -0.01002124 -0.21551565 0.33D-01 0.31D-01 25.24
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2 1 1 1.06137810 -0.23353047 -113.80999682 -0.22327411 -0.00002671 0.67D-04 0.13D-03 34.18
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2 2 3 1.06449776 -0.23406123 -113.59602634 -0.22403999 -0.00006608 0.10D-03 0.14D-03 34.18
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3 1 1 1.06157699 -0.23421324 -113.81067958 -0.00068276 -0.00045719 0.18D-05 0.67D-06 43.13
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3 2 3 1.06473264 -0.23480761 -113.59677272 -0.00074638 -0.00047080 0.22D-05 0.11D-05 43.13
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4 1 1 1.06168617 -0.23425284 -113.81071918 -0.00003960 -0.00000063 0.14D-07 0.22D-07 52.10
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4 2 3 1.06488399 -0.23486089 -113.59682601 -0.00005328 0.00000172 0.26D-07 0.25D-07 52.10
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5 1 1 1.06169273 -0.23425491 -113.81072126 -0.00000208 -0.00000471 0.49D-09 0.30D-09 61.03
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5 2 3 1.06488983 -0.23486277 -113.59682788 -0.00000187 -0.00000503 0.61D-09 0.50D-09 61.03
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6 1 1 1.06169427 -0.23425538 -113.81072172 -0.00000046 -0.00000004 0.82D-11 0.86D-11 69.96
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6 2 3 1.06489211 -0.23486346 -113.59682857 -0.00000069 -0.00000000 0.16D-10 0.11D-10 69.96
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7 1 1 1.06169439 -0.23425541 -113.81072175 -0.00000004 -0.00000007 0.23D-12 0.21D-12 78.88
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7 2 3 1.06489222 -0.23486349 -113.59682860 -0.00000003 -0.00000007 0.37D-12 0.47D-12 78.88
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Energies without level shift correction:
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7 1 1 1.06169439 -0.21574709 -113.79221344
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7 2 3 1.06489222 -0.21539582 -113.57736093
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Energy contributions for state 1.1:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I 0.00000000 -0.00000000
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Space S -0.09815275 0.03423685
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Space P -0.11759435 0.02745754
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Energy contributions for state 2.1:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I 0.00000000 -0.00000000
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Space S -0.08935101 0.03348166
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Space P -0.12604481 0.03141056
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 12.8%
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S 1.2% 8.9%
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P 3.1% 58.4% 0.1%
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Initialization: 14.9%
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Other: 0.7%
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Total CPU: 78.9 seconds
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=====================================
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gnormi= 1.00000000 gnorms= 0.03423685 gnormp= 0.02745754 gnorm= 1.06169439
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ecorri= 0.00000000 ecorrs= -0.09815275 ecorrp= -0.11759435 ecorr= -0.23425541
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gnormi= 1.00000000 gnorms= 0.03348166 gnormp= 0.03141056 gnorm= 1.06489222
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ecorri= 0.00000000 ecorrs= -0.08935101 ecorrp= -0.12604481 ecorr= -0.23486349
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Reference coefficients greater than 0.0500000
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=============================================
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220202022000 0.9151650 0.0187681
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220202020002 -0.0535250 0.5010563
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220202020020 -0.0535250 0.5010562
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200202022020 -0.0581803 -0.3697190
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200202022002 -0.0581803 -0.3697190
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2/020\02/02\ -0.0121499 0.1520313
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2/0\0202/0\2 -0.0121499 0.1520313
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220/0/0220\\ 0.1407485 0.0052571
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220002022020 -0.1228289 0.0046115
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220200022002 -0.1228289 0.0046115
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220/0\0220/\ 0.1186817 -0.0019171
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220200020022 0.0075494 -0.0903453
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220002020022 0.0075494 -0.0903453
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2/0202\2/00\ -0.0323448 -0.0850672
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2/02\202/0\0 -0.0323448 -0.0850672
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2/0202/2\00\ -0.0635467 0.0840163
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2/02/202\0\0 -0.0635467 0.0840163
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200200022022 0.0076951 0.0784990
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200002022022 0.0076951 0.0784990
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2202//0200\\ 0.0066199 0.0763422
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220/02/200\\ 0.0066199 0.0763422
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220/\/\22000 -0.0731141 -0.0014059
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2002//0220\\ 0.0061811 -0.0713198
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200/02/220\\ 0.0061811 -0.0713198
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220200222000 -0.0601655 -0.0022284
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220022022000 -0.0601655 -0.0022284
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220222020000 -0.0190619 -0.0559971
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220202220000 -0.0190619 -0.0559970
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RESULTS FOR STATE 1.1
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals -0.00000000 0.00000000 0.10759630
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Singles 0.03423685 -0.09815274 -0.21314597
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Pairs 0.02745754 -0.00094247 -0.12870575
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Total 1.06169439 -0.09909521 -0.23425541
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -113.57646634
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Nuclear energy 36.68294645
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Kinetic energy 113.76797166
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One electron energy -224.12087265
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Two electron energy 73.62720444
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Virial quotient -1.00037577
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Correlation energy -0.23425541
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!RSPT2 STATE 1.1 Energy -113.810721754901
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Properties without orbital relaxation:
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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RESULTS FOR STATE 3.1
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) 1.00000000 (rotated)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals -0.00000000 0.00000000 0.23486348
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Singles 0.03348166 -0.08935101 -0.19485327
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Pairs 0.03141056 -0.12604481 -0.27487370
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Total 1.06489222 -0.21539582 -0.23486349
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -113.36196511
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Nuclear energy 36.68294645
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Kinetic energy 113.47154984
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One electron energy -224.11359088
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Two electron energy 73.83381583
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Virial quotient -1.00110405
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Correlation energy -0.23486349
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!RSPT2 STATE 3.1 Energy -113.596828601381
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Properties without orbital relaxation:
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!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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!RSPT overlap <3.1||1.1> -0.000088355816
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!RSPT expec <1.1|H|1.1> -113.815315275944
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!RSPT trans <3.1|H|1.1> 0.010487949765
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!RSPT expec <3.1|H|3.1> -113.597212330815
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Correlation energy -0.25358458
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!RSPT3 STATE 1.1 Energy -113.830050921725
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Correlation energy -0.25051295
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!RSPT3 STATE 3.1 Energy -113.612478056149
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Norm of relaxed reference (orig): 1.00000000 1.00000000
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Norm of relaxed reference (rot): 0.94189028 0.93906247
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Mixing coefficients for state 1.1: 0.97050860 -0.00182622
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Mixing coefficients for state 2.1: 0.00191471 0.96905046
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!RSPT2 (rotated) STATE 1.1 Energy -113.792213649922
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!RSPT3 (rotated) STATE 1.1 Energy -113.830051878120
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Reference energy (rotated): -113.57646558
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!RSPT2 (rotated) STATE 2.1 Energy -113.577360740812
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!RSPT3 (rotated) STATE 2.1 Energy -113.612477007514
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Reference energy (rotated): -113.36196595
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**********************************************************************************************************************************
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|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 63.04 500 610 700 900 950 970 1000 129 960 1100
|
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VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
1700(1)
|
|
OPER
|
|
|
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2 4 2.75 700 1000 520 2140
|
|
GEOM BASIS MCVARS MCSCF
|
|
|
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PROGRAMS * TOTAL RS3 MULTI INT
|
|
CPU TIMES * 354.03 326.02 26.55 1.36
|
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REAL TIME * 360.25 SEC
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DISK USED * 460.76 MB
|
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -113.612477007514
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RS3 MULTI
|
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-113.61247701 -113.36196511
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**********************************************************************************************************************************
|
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Molpro calculation terminated
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