1173 lines
48 KiB
Plaintext
1173 lines
48 KiB
Plaintext
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Working directory : /state/partition1/1191661/molpro.SMfihNOiY3/
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Global scratch directory : /state/partition1/1191661/molpro.SMfihNOiY3/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1191661/molpro.SMfihNOiY3/
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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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***,acetaldehyde, CASPT3(6,5)/aug-cc-pVTZ S0 and T1(n,pi*) calculation
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memory,2000,m
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file,2,acet_cas5_avtz_t1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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7
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.00234503 0.00000000 0.87125063
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C -1.75847785 0.00000000 -1.34973671
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O 2.27947397 0.00000000 0.71968028
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H -0.92904537 0.00000000 2.73929404
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H -2.97955463 1.66046488 -1.25209463
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H -2.97955463 -1.66046488 -1.25209463
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H -0.70043433 0.00000000 -3.11066412}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3
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closed,8,1
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wf,24,1,0
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wf,24,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,24,1,0}
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{RS3,shift=0.3
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wf,24,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,24,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,24,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 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, 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 * acetaldehyde, CASPT3(6,5)/aug-cc-pVTZ S0 and T1(n,pi*) calculation
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64 bit serial version DATE: 06-Dec-21 TIME: 09:10:07
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 acet_cas5_avtz_t1.wfu assigned. Implementation=df Size= 22.28 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 24.00000000
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_PROGRAM = RS2
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_DMX = -0.47283391
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_DMZ = -0.06319363
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_DMX_SCF = -0.70592522
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.04802332
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_HOMO = 10.10000000
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_EHOMO = -0.33708241
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_LUMO = 3.20000000
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_ELUMO = 0.29442782
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_EMP2 = -153.39674071
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_ENERGR = -152.87919204
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_ENERGU = -153.36044074
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_ENERGY = -153.39674071
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_ENERGY_METHOD = RS2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -152.95784346
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_ENUC = 69.77934997
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_DATE = 07-Oct-21
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_LASTORB = MCSCF
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_PGROUP = Cs
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_TIME = 16:41:37
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_DMX_CC(1:2) = 8.17960993 8.17960993
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 4.51027462 4.51027462
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_DMX_NUC(1:2) = 0.08226552 0.08226552
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.01096642 0.01096642
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_SYM_CATION = 1.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.30 SEC
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DISK USED * 33.77 MB
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**********************************************************************************************************************************
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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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Library entry O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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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 Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -0.002345030 0.000000000 0.871250630
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2 C 6.00 -1.758477850 0.000000000 -1.349736710
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3 O 8.00 2.279473970 0.000000000 0.719680280
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4 H 1.00 -0.929045370 0.000000000 2.739294040
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5 H 1.00 -2.979554630 1.660464880 -1.252094630
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6 H 1.00 -2.979554630 -1.660464880 -1.252094630
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7 H 1.00 -0.700434330 0.000000000 -3.110664120
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Bond lengths in Bohr (Angstrom)
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1-2 2.831393163 1-3 2.286847507 1-4 2.085272093 2-5 2.063420969 2-6 2.063420969
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( 1.498308737) ( 1.210147585) ( 1.103478470) ( 1.091915353) ( 1.091915353)
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2-7 2.054342093
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( 1.087111019)
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Bond angles
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1-2-5 109.26393117 1-2-6 109.26393117 1-2-7 110.66728685 2-1-3 124.53308994
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2-1-4 115.28148396 3-1-4 120.18542610 5-2-6 107.16539402 5-2-7 110.20264142
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6-2-7 110.20264142
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NUCLEAR CHARGE: 24
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NUMBER OF PRIMITIVE AOS: 309
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NUMBER OF SYMMETRY AOS: 274
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NUMBER OF CONTRACTIONS: 230 ( 145A' + 85A" )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 3 ( 3A' + 0A" )
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NUMBER OF VALENCE ORBITALS: 16 ( 12A' + 4A" )
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NUCLEAR REPULSION ENERGY 69.77934997
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Eigenvalues of metric
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1 0.297E-04 0.482E-04 0.633E-04 0.960E-04 0.128E-03 0.273E-03 0.362E-03 0.602E-03
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2 0.931E-04 0.649E-03 0.983E-03 0.146E-02 0.322E-02 0.367E-02 0.407E-02 0.536E-02
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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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1020.789 MB (compressed) written to integral file ( 60.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 178772270. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 209593537. AND WROTE 176902000. INTEGRALS IN 512 RECORDS. CPU TIME: 2.06 SEC, REAL TIME: 3.07 SEC
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SORT2 READ 176902000. AND WROTE 178772270. INTEGRALS IN 3894 RECORDS. CPU TIME: 1.92 SEC, REAL TIME: 2.54 SEC
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FILE SIZES: FILE 1: 1052.3 MBYTE, FILE 4: 2147.5 MBYTE, TOTAL: 3199.8 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 19 885.75 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP 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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2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 10.68 10.55 0.01
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REAL TIME * 13.46 SEC
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DISK USED * 3.00 GB
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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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Number of closed-shell orbitals: 9 ( 8 1 )
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Number of active orbitals: 5 ( 3 2 )
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Number of external orbitals: 216 ( 134 82 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 24 (26 determinants, 50 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2142.2
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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
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1746 ( 26 closed/active, 1154 closed/virtual, 0 active/active, 566 active/virtual )
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Total number of variables: 1824
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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 5 4 0 -152.95784346 -152.95784346 -0.00000000 0.00000000 0.00000000 0.00000000 0.54E-09 2.21
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.28E-10)
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Final energy: -152.95784346
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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 3 1 s 0.99824
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2.1 2.00000 0.00000 1 1 s 1.00022
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3.1 2.00000 0.00000 2 1 s 1.00049
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4.1 2.00000 0.00000 3 2 s 0.86931 3 1 px 0.28370
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5.1 2.00000 0.00000 1 2 s 0.35047 2 2 s 0.71252 3 2 s -0.27143 5 1 s 0.40614
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7 1 s 0.27364
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6.1 2.00000 0.00000 1 2 s 0.55646 1 1 pz 0.25693 2 2 s -0.28239 2 1 pz 0.26323
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4 1 s 0.58969 4 3 s -0.28973 5 1 s -0.25914 7 1 s -0.30085
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7.1 2.00000 0.00000 1 1 pz -0.48408 2 1 px 0.56382 4 1 s -0.28856 5 1 s -0.52601
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8.1 2.00000 0.00000 1 1 pz -0.33690 2 1 px -0.27552 2 1 pz 0.55453 4 1 s -0.33483
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5 1 s 0.29876 7 1 s -0.69084 7 3 s 0.33686
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9.1 1.00000 0.00000 1 2 s -0.36748 1 1 px -0.58218 3 1 px 0.76212
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10.1 1.00000 0.00000 3 1 pz 0.91747 4 1 s -0.28550
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11.1 1.00000 0.00000 1 2 s -0.92720 1 5 s -0.43519 1 1 px -1.15692 3 2 s 0.67812
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3 4 s 0.51753 3 5 s 0.52866 3 1 px -1.24541
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1.2 2.00000 0.00000 2 1 py 0.65895 5 1 s 0.83846 5 3 s -0.37952
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2.2 1.00000 0.00000 1 1 py 0.44248 3 1 py 0.79336
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3.2 1.00000 0.00000 1 1 py 0.86152 3 1 py -0.61996
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CI Coefficients of symmetry 1
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=============================
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220 20 0.95751396
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220 02 -0.15555849
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220 ba -0.14662346
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220 ab 0.14662346
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022 20 -0.06253484
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b2a ab 0.05212724
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a2b ba 0.05212724
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Energy: -153.03649488
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CI Coefficients of symmetry 2
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=============================
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2a0 2a 0.98954795
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2a0 a2 0.09972442
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0a2 2a -0.06816361
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Energy: -152.87919204
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -153.036494879582
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Nuclear energy 69.77934997
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Kinetic energy 152.97161125
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One electron energy -346.04545724
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Two electron energy 123.22961239
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Virial ratio 2.00042415
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!MCSCF STATE 1.1 Dipole moment -1.01744172 0.00000000 -0.05631592
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Dipole moment /Debye -2.58607890 0.00000000 -0.14314079
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -152.879192041722
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Nuclear energy 69.77934997
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Kinetic energy 153.14335895
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One electron energy -345.73353650
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Two electron energy 123.07499449
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Virial ratio 1.99827504
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!MCSCF STATE 1.2 Dipole moment -0.45903777 0.00000000 -0.06987019
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Dipole moment /Debye -1.16675764 0.00000000 -0.17759232
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> -1.017441717723 au = -2.586078897704 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.459037771033 au = -1.166757635586 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.056315918210 au = -0.143140786495 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.069870193854 au = -0.177592318810 Debye
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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 -20.59959 3 1 s 0.99824
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2.1 2.00000 -11.26820 1 1 s 1.00022
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3.1 2.00000 -11.23467 2 1 s 1.00049
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4.1 2.00000 -1.17974 3 2 s 0.86931 3 1 px 0.28370
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5.1 2.00000 -1.00482 1 2 s 0.35047 2 2 s 0.71252 3 2 s -0.27143 5 1 s 0.40614
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7 1 s 0.27364
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6.1 2.00000 -0.77009 1 2 s 0.55646 1 1 pz 0.25693 2 2 s -0.28239 2 1 pz 0.26323
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4 1 s 0.58969 4 3 s -0.28973 5 1 s -0.25914 7 1 s -0.30085
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7.1 2.00000 -0.61827 1 1 pz -0.48408 2 1 px 0.56382 4 1 s -0.28856 5 1 s -0.52601
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8.1 2.00000 -0.55415 1 1 pz -0.33690 2 1 px -0.27552 2 1 pz 0.55453 4 1 s -0.33483
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5 1 s 0.29876 7 1 s -0.69084 7 3 s 0.33686
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9.1 1.98231 -0.90327 1 2 s -0.36748 1 1 px -0.58218 3 1 px 0.76212
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10.1 1.49951 -0.35724 3 1 pz 0.91747 4 1 s -0.28550
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11.1 0.01816 1.02449 1 2 s -0.92720 1 5 s -0.43519 1 1 px -1.15692 3 2 s 0.67812
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3 4 s 0.51753 3 5 s 0.52866 3 1 px -1.24541
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1.2 2.00000 -0.57323 2 1 py 0.65895 5 1 s 0.83846 5 3 s -0.37952
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2.2 1.94196 -0.55559 1 1 py 0.44248 3 1 py 0.79336
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3.2 0.55807 0.06522 1 1 py 0.86152 3 1 py -0.61996
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Canonical orbital dump (state averaged) at molpro section 2142.2 (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 0.95751396
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220 02 -0.15555849
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220 ba -0.14662346
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220 ab 0.14662346
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022 20 -0.06253484
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b2a ab 0.05212724
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a2b ba 0.05212724
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Energy: -153.03649488
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CI Coefficients of symmetry 2
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=============================
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2a0 2a 0.98954795
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2a0 a2 0.09972442
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0a2 2a -0.06816361
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Energy: -152.87919204
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 918.85 500 700 610 900 950 970 1002 129 960 1100
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VAR GEOM BASINP 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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2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 14.65 3.97 10.55 0.01
|
|
REAL TIME * 17.78 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 876 conf 3263 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.45 sec, npass= 1 Memory used: 2.14 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.03649488
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 392
|
|
Number of singly external configurations: 241510
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671334
|
|
Total number of uncontracted configurations: 38902486
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13488741
|
|
Zeroth-order valence energy: -13.07281844
|
|
Zeroth-order total energy: -97.42835589
|
|
First-order energy: -55.60813899
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 339452 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246533 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.02450843 -0.00735253 -153.04384741 -0.00735253 -0.47002233 0.25D-01 0.89D-01 2.35
|
|
2 1 1 1.11394964 -0.50501387 -153.54150875 -0.49766134 0.00061125 0.38D-03 0.19D-03 2.59
|
|
3 1 1 1.11484764 -0.50712767 -153.54362255 -0.00211380 -0.00144585 0.16D-04 0.31D-05 2.83
|
|
4 1 1 1.11502346 -0.50724114 -153.54373602 -0.00011347 0.00004239 0.69D-06 0.23D-06 3.07
|
|
5 1 1 1.11506701 -0.50725704 -153.54375192 -0.00001590 -0.00005081 0.46D-07 0.85D-08 3.31
|
|
6 1 1 1.11507202 -0.50725875 -153.54375363 -0.00000171 0.00000179 0.29D-08 0.67D-09 3.56
|
|
7 1 1 1.11507427 -0.50725938 -153.54375426 -0.00000063 -0.00000247 0.23D-09 0.35D-10 3.80
|
|
8 1 1 1.11507447 -0.50725943 -153.54375431 -0.00000005 0.00000009 0.18D-10 0.29D-11 4.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11507447 -0.47273709 -153.50923197
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00310013 0.00127071
|
|
Space S -0.08070443 0.02419621
|
|
Space P -0.38893252 0.08960754
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.2%
|
|
S 2.7% 2.0%
|
|
P 0.5% 26.7% 8.7%
|
|
|
|
Initialization: 56.9%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 4.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00127071 gnorms= 0.02419621 gnormp= 0.08960754 gnorm= 1.11507447
|
|
ecorri= -0.00310013 ecorrs= -0.08070443 ecorrp= -0.38893252 ecorr= -0.50725943
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9575139
|
|
222222202/\ 0.2073569
|
|
22222220202 -0.1555585
|
|
22222/2\2/\ -0.0864800
|
|
22222022220 -0.0625348
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00127071 -0.00310013 0.50060620
|
|
Singles 0.02419621 -0.08070433 -0.17319588
|
|
Pairs 0.08960754 -0.38893246 -0.83466975
|
|
Total 1.11507447 -0.47273692 -0.50725943
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.03649488
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.25643965
|
|
One electron energy -345.72788975
|
|
Two electron energy 122.40478547
|
|
Virial quotient -1.00187473
|
|
Correlation energy -0.50725943
|
|
!RSPT2 STATE 1.1 Energy -153.543754310976
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.98860051 0.00000000 -0.07490143
|
|
Dipole moment /Debye -2.51277187 0.00000000 -0.19038046
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.512657593222
|
|
|
|
Correlation energy -0.53095690
|
|
!RSPT3 STATE 1.1 Energy -153.567451778043
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 25.15 10.50 3.97 10.55 0.01
|
|
REAL TIME * 28.93 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 500 conf 930 CSFs
|
|
N-1 el internal: 951 conf 3519 CSFs
|
|
N-2 el internal: 752 conf 5580 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.87919204
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-03
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3519
|
|
|
|
Number of internal configurations: 479
|
|
Number of singly external configurations: 380962
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1810873
|
|
Total number of uncontracted configurations: 66363453
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13488741
|
|
Zeroth-order valence energy: -12.66484989
|
|
Zeroth-order total energy: -97.02038733
|
|
First-order energy: -55.85880471
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 352478 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 252900 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.03323007 -0.00996902 -152.88916106 -0.00996902 -0.48223030 0.33D-01 0.91D-01 0.13
|
|
2 1 1 1.12727251 -0.52562897 -153.40482101 -0.51565995 0.00002658 0.55D-03 0.17D-03 0.47
|
|
3 1 1 1.12845661 -0.52815669 -153.40734873 -0.00252771 -0.00156924 0.20D-04 0.37D-05 0.82
|
|
4 1 1 1.12870364 -0.52830072 -153.40749276 -0.00014403 0.00001392 0.94D-06 0.25D-06 1.17
|
|
5 1 1 1.12876483 -0.52832236 -153.40751440 -0.00002164 -0.00005590 0.55D-07 0.11D-07 1.52
|
|
6 1 1 1.12877262 -0.52832494 -153.40751698 -0.00000258 0.00000034 0.38D-08 0.87D-09 1.88
|
|
7 1 1 1.12877575 -0.52832582 -153.40751786 -0.00000088 -0.00000275 0.26D-09 0.46D-10 2.23
|
|
8 1 1 1.12877613 -0.52832591 -153.40751795 -0.00000009 -0.00000000 0.21D-10 0.44D-11 2.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12877613 -0.48969307 -153.36888511
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00655889 0.00353966
|
|
Space S -0.09710410 0.03410480
|
|
Space P -0.38603008 0.09113168
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 6.2% 6.6%
|
|
P 0.8% 65.1% 12.8%
|
|
|
|
Initialization: 3.1%
|
|
Other: 5.0%
|
|
|
|
Total CPU: 2.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00353966 gnorms= 0.03410480 gnormp= 0.09113168 gnorm= 1.12877613
|
|
ecorri= -0.00655889 ecorrs= -0.09710410 ecorrp= -0.38603008 ecorr= -0.52832591
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022/ 0.9895480
|
|
222222/02/2 0.0997244
|
|
222220/222/ -0.0681636
|
|
22222//\2/2 -0.0548124
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00353966 -0.00655888 0.51417303
|
|
Singles 0.03410480 -0.09710397 -0.20952951
|
|
Pairs 0.09113168 -0.38603002 -0.83296943
|
|
Total 1.12877613 -0.48969286 -0.52832591
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.87919204
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.49460318
|
|
One electron energy -345.44777576
|
|
Two electron energy 122.26090784
|
|
Virial quotient -0.99943265
|
|
Correlation energy -0.52832591
|
|
!RSPT2 STATE 1.2 Energy -153.407517953562
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.47617073 0.00000000 -0.06340266
|
|
Dipole moment /Debye -1.21030528 0.00000000 -0.16115350
|
|
|
|
!RSPT expec <1.2|H|1.2> -153.357680212366
|
|
|
|
Correlation energy -0.54010604
|
|
!RSPT3 STATE 1.2 Energy -153.419298085336
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 34.94 9.79 10.50 3.97 10.55 0.01
|
|
REAL TIME * 39.23 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 25 conf 28 CSFs
|
|
N elec internal: 540 conf 755 CSFs
|
|
N-1 el internal: 951 conf 2235 CSFs
|
|
N-2 el internal: 876 conf 3263 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.03649488
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 2235
|
|
|
|
Number of internal configurations: 392
|
|
Number of singly external configurations: 241510
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1671334
|
|
Total number of uncontracted configurations: 38902486
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13488741
|
|
Zeroth-order valence energy: -8.63119009
|
|
Zeroth-order total energy: -92.98672753
|
|
First-order energy: -60.04976735
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 339452 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246533 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.02308079 -0.00692424 -153.04341912 -0.00692424 -0.46811560 0.23D-01 0.89D-01 0.13
|
|
2 1 1 1.11255257 -0.50293653 -153.53943141 -0.49601230 0.00038310 0.32D-03 0.18D-03 0.38
|
|
3 1 1 1.11340804 -0.50496340 -153.54145828 -0.00202687 -0.00137543 0.14D-04 0.29D-05 0.62
|
|
4 1 1 1.11358953 -0.50507474 -153.54156962 -0.00011134 0.00002797 0.52D-06 0.21D-06 0.87
|
|
5 1 1 1.11363057 -0.50508964 -153.54158452 -0.00001490 -0.00004690 0.33D-07 0.78D-08 1.12
|
|
6 1 1 1.11363599 -0.50509145 -153.54158633 -0.00000181 0.00000087 0.19D-08 0.59D-09 1.37
|
|
7 1 1 1.11363804 -0.50509203 -153.54158691 -0.00000058 -0.00000220 0.13D-09 0.31D-10 1.62
|
|
8 1 1 1.11363827 -0.50509208 -153.54158696 -0.00000006 0.00000003 0.90D-11 0.25D-11 1.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.11363827 -0.47100060 -153.50749548
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00303562 0.00121233
|
|
Space S -0.07954124 0.02311307
|
|
Space P -0.38842374 0.08931288
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 7.5% 3.7%
|
|
P 1.6% 57.8% 19.8%
|
|
|
|
Initialization: 4.3%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00121233 gnorms= 0.02311307 gnormp= 0.08931288 gnorm= 1.11363827
|
|
ecorri= -0.00303562 ecorrs= -0.07954124 ecorrp= -0.38842374 ecorr= -0.50509208
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222220220 0.9575139
|
|
222222202/\ 0.2073569
|
|
22222220202 -0.1555585
|
|
22222/2\2/\ -0.0864800
|
|
22222022220 -0.0625348
|
|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00121233 -0.00303561 0.49858124
|
|
Singles 0.02311307 -0.07954115 -0.17059693
|
|
Pairs 0.08931288 -0.38842368 -0.83307640
|
|
Total 1.11363827 -0.47100045 -0.50509208
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.03649488
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.26473298
|
|
One electron energy -345.73636202
|
|
Two electron energy 122.41542509
|
|
Virial quotient -1.00180638
|
|
Correlation energy -0.50509208
|
|
!RSPT2 STATE 1.1 Energy -153.541586963641
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.99440330 0.00000000 -0.07025022
|
|
Dipole moment /Debye -2.52752108 0.00000000 -0.17855824
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.512732709344
|
|
|
|
Correlation energy -0.53035669
|
|
!RSPT3 STATE 1.1 Energy -153.566851570322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 43.31 8.37 9.79 10.50 3.97 10.55 0.01
|
|
REAL TIME * 48.05 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 24
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 20 conf 24 CSFs
|
|
N elec internal: 500 conf 930 CSFs
|
|
N-1 el internal: 951 conf 3519 CSFs
|
|
N-2 el internal: 752 conf 5580 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 3 ( 3 0 )
|
|
Number of closed-shell orbitals: 6 ( 5 1 )
|
|
Number of active orbitals: 5 ( 3 2 )
|
|
Number of external orbitals: 216 ( 134 82 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.87919204
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.47D-03
|
|
Number of N-2 electron functions: 121
|
|
Number of N-1 electron functions: 3519
|
|
|
|
Number of internal configurations: 479
|
|
Number of singly external configurations: 380962
|
|
Number of doubly external configurations: 1429432
|
|
Total number of contracted configurations: 1810873
|
|
Total number of uncontracted configurations: 66363453
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 69.77934997
|
|
Core energy: -154.13488741
|
|
Zeroth-order valence energy: -8.42629921
|
|
Zeroth-order total energy: -92.78183665
|
|
First-order energy: -60.09735539
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 352478 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 252900 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.02811022 -0.00843307 -152.88762511 -0.00843307 -0.47441588 0.28D-01 0.89D-01 0.12
|
|
2 1 1 1.11984448 -0.51521372 -153.39440576 -0.50678065 -0.00009190 0.39D-03 0.15D-03 0.47
|
|
3 1 1 1.12072411 -0.51740474 -153.39659679 -0.00219103 -0.00137994 0.14D-04 0.31D-05 0.82
|
|
4 1 1 1.12094486 -0.51752947 -153.39672152 -0.00012473 0.00000594 0.53D-06 0.20D-06 1.17
|
|
5 1 1 1.12099087 -0.51754584 -153.39673788 -0.00001636 -0.00004589 0.31D-07 0.77D-08 1.52
|
|
6 1 1 1.12099745 -0.51754799 -153.39674004 -0.00000216 -0.00000007 0.17D-08 0.55D-09 1.87
|
|
7 1 1 1.12099961 -0.51754860 -153.39674064 -0.00000060 -0.00000209 0.12D-09 0.28D-10 2.22
|
|
8 1 1 1.12099990 -0.51754866 -153.39674071 -0.00000007 -0.00000002 0.76D-11 0.22D-11 2.57
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12099990 -0.48124869 -153.36044074
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00595012 0.00278367
|
|
Space S -0.09205189 0.02886705
|
|
Space P -0.38324668 0.08934918
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.4%
|
|
S 5.4% 5.4%
|
|
P 0.8% 65.8% 14.4%
|
|
|
|
Initialization: 2.7%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 2.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00278367 gnorms= 0.02886705 gnormp= 0.08934918 gnorm= 1.12099990
|
|
ecorri= -0.00595012 ecorrs= -0.09205189 ecorrp= -0.38324668 ecorr= -0.51754866
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/022/ 0.9895480
|
|
222222/02/2 0.0997244
|
|
222220/222/ -0.0681636
|
|
22222//\2/2 -0.0548124
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00278367 -0.00595011 0.50475064
|
|
Singles 0.02886705 -0.09205180 -0.19799040
|
|
Pairs 0.08934918 -0.38324663 -0.82430891
|
|
Total 1.12099990 -0.48124854 -0.51754866
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.87919204
|
|
Nuclear energy 69.77934997
|
|
Kinetic energy 153.48828807
|
|
One electron energy -345.45820164
|
|
Two electron energy 122.28211097
|
|
Virial quotient -0.99940355
|
|
Correlation energy -0.51754866
|
|
!RSPT2 STATE 1.2 Energy -153.396740705376
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.47283391 0.00000000 -0.06319363
|
|
Dipole moment /Debye -1.20182391 0.00000000 -0.16062220
|
|
|
|
!RSPT expec <1.2|H|1.2> -153.359421725546
|
|
|
|
Correlation energy -0.53833744
|
|
!RSPT3 STATE 1.2 Energy -153.417529484024
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 918.85 500 700 610 900 950 970 1002 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 11 22.28 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 53.13 9.82 8.37 9.79 10.50 3.97 10.55 0.01
|
|
REAL TIME * 58.35 SEC
|
|
DISK USED * 3.00 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -153.417529484024
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-153.41752948 -153.56685157 -153.41929809 -153.56745178 -152.87919204
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|