1289 lines
54 KiB
Plaintext
1289 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195235/molpro.n0wKb4q6NS/
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Global scratch directory : /state/partition1/1195235/molpro.n0wKb4q6NS/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195235/molpro.n0wKb4q6NS/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A2 calculation
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memory,2000,m
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file,2,thiophene_sa2cas6_avtz_a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,8,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,4,0
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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,44,1,0}
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{RS3,shift=0.3
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wf,44,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,44,4,0}
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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 * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:15:43
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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 thiophene_sa2cas6_avtz_a2.wfu assigned. Implementation=df Size= 20.11 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 44.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.24777620 -2.14013045
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.28288442
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_HOMO = 1.40000000
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_EHOMO = -0.32520569
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_LUMO = 4.20000000
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_ELUMO = 0.12596422
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_ENERGY(1:2) = -551.42774449 -551.20527463
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 202.70065094
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 11-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOPHENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:56:30
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.92507417 1.92507417
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -3.66244872 -3.66244872
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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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 9 20.11 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S 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 C2v
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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 2.333425420 -0.098584210
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2 C 6.00 0.000000000 -2.333425420 -0.098584210
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3 C 6.00 0.000000000 1.343717180 -2.482977250
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4 C 6.00 0.000000000 -1.343717180 -2.482977250
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5 S 16.00 0.000000000 0.000000000 2.172506920
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6 H 1.00 0.000000000 4.290280160 0.445772960
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7 H 1.00 0.000000000 -4.290280160 0.445772960
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8 H 1.00 0.000000000 2.487600510 -4.167683920
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9 H 1.00 0.000000000 -2.487600510 -4.167683920
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Bond lengths in Bohr (Angstrom)
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1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212
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( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950)
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2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149
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( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975)
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Bond angles
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1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489
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2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813
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4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723
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5-2-7 120.23011723
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NUCLEAR CHARGE: 44
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NUMBER OF PRIMITIVE AOS: 460
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NUMBER OF SYMMETRY AOS: 407
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NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 202.70065094
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Eigenvalues of metric
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1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03
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2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01
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3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04
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4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-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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2137.260 MB (compressed) written to integral file ( 61.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.74 SEC, REAL TIME: 9.11 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.08 SEC, REAL TIME: 5.44 SEC
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FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 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 1805.70 500 700 610 900 950 970 1001 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 9 20.11 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 31.24 31.11 0.01
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REAL TIME * 37.02 SEC
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DISK USED * 6.08 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: 19 ( 11 1 7 0 )
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Number of active orbitals: 6 ( 0 3 1 2 )
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Number of external orbitals: 301 ( 102 54 96 49 )
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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: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 39 (104 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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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: 2214 ( 10 closed/active, 1848 closed/virtual, 0 active/active, 356 active/virtual )
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Total number of variables: 2422
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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 7 6 0 -551.31650956 -551.31650956 -0.00000000 0.00000004 0.00000000 0.00000000 0.16E-06 4.67
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|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.68E-10)
|
||
|
|
Final energy: -551.31650956
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 5 1 s 1.00003
|
||
|
|
2.1 2.00000 0.00000 1 1 s 0.98698
|
||
|
|
3.1 2.00000 0.00000 3 1 s 0.98733
|
||
|
|
4.1 2.00000 0.00000 5 2 s 0.99874
|
||
|
|
5.1 2.00000 0.00000 5 1 pz 0.99812
|
||
|
|
6.1 2.00000 0.00000 1 2 s 0.53322 3 2 s 0.55591 5 3 s 0.40347
|
||
|
|
7.1 2.00000 0.00000 1 1 pz 0.27569 3 2 s -0.63250 5 3 s 0.63192 8 1 s -0.25300
|
||
|
|
8.1 2.00000 0.00000 1 2 s 0.54587 1 1 py 0.28809 3 1 pz 0.29418 3 1 py 0.35363
|
||
|
|
5 3 s -0.43367 6 1 s 0.50344
|
||
|
|
9.1 2.00000 0.00000 1 1 py -0.38071 3 1 pz 0.52368 6 1 s -0.37720 8 1 s -0.55080
|
||
|
|
8 3 s 0.25189
|
||
|
|
10.1 2.00000 0.00000 1 1 pz -0.36988 1 1 py -0.29399 3 1 py 0.77928 6 1 s -0.46012
|
||
|
|
8 1 s 0.37398
|
||
|
|
11.1 2.00000 0.00000 1 1 pz -0.37485 3 1 pz 0.31251 5 3 s 0.29177 5 2 pz 0.74728
|
||
|
|
8 1 s -0.28698
|
||
|
|
1.2 2.00000 0.00000 5 1 px 0.99848
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.48247 3 1 px 0.50424 5 2 px 0.41603
|
||
|
|
3.2 1.00000 0.00000 3 1 px -0.51174 5 2 px 0.80219
|
||
|
|
4.2 1.00000 0.00000 1 1 px 0.93744 3 1 px -0.58268 5 2 px -0.47193
|
||
|
|
1.3 2.00000 0.00000 1 1 s 0.99147
|
||
|
|
2.3 2.00000 0.00000 3 1 s 0.99093
|
||
|
|
3.3 2.00000 0.00000 5 1 py 0.99626
|
||
|
|
4.3 2.00000 0.00000 1 2 s 0.73859 3 2 s 0.49180 6 1 s 0.29741
|
||
|
|
5.3 2.00000 0.00000 1 2 s 0.33385 1 1 pz 0.39055 3 2 s -0.53123 5 2 py 0.30082
|
||
|
|
6 1 s 0.37259 8 1 s -0.49811 8 3 s 0.31516
|
||
|
|
6.3 2.00000 0.00000 1 1 py -0.52372 1 1 pz -0.34097 3 1 pz 0.56846 6 1 s -0.52374
|
||
|
|
8 1 s -0.51506 8 3 s 0.34165
|
||
|
|
7.3 2.00000 0.00000 1 5 s -0.43425 1 1 py -0.44301 1 1 pz 0.40257 3 5 s 0.60799
|
||
|
|
3 1 pz -0.31090 5 2 py 0.59083 6 1 s -0.42290 8 1 s 0.38315
|
||
|
|
8.3 1.00000 0.00000 1 2 s -0.35825 1 4 s -0.26892 1 1 pz -0.35024 1 3 pz -0.37137
|
||
|
|
1 4 pz -1.14975 3 4 s -0.61390 3 3 pz -0.43295 3 4 py -0.94820
|
||
|
|
3 4 pz -0.70827 3 3 d1- 0.40548 5 2 py 0.43079 5 4 py 0.52595
|
||
|
|
5 5 py 1.35007 6 4 s 0.64576 8 3 s 0.56787
|
||
|
|
1.4 1.00000 0.00000 1 1 px 0.72012 3 1 px 0.48690
|
||
|
|
2.4 1.00000 0.00000 1 1 px -0.69616 3 1 px 1.01862
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 20 0.96082041
|
||
|
|
222 0 00 -0.15745199
|
||
|
|
b2a 0 ab -0.07492944
|
||
|
|
a2b 0 ba -0.07492944
|
||
|
|
220 0 02 -0.06614131
|
||
|
|
2ba 0 ab 0.06082429
|
||
|
|
2ab 0 ba 0.06082429
|
||
|
|
a2a 0 bb 0.05792590
|
||
|
|
b2b 0 aa 0.05792590
|
||
|
|
202 0 20 -0.05378460
|
||
|
|
020 0 22 -0.05097309
|
||
|
|
|
||
|
|
Energy: -551.42774449
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2b0 a 20 -0.66524581
|
||
|
|
2a0 b 20 0.66524581
|
||
|
|
2b2 a 00 0.09791533
|
||
|
|
2a2 b 00 -0.09791533
|
||
|
|
aba b 20 0.08456453
|
||
|
|
bab a 20 0.08456453
|
||
|
|
2a0 a bb 0.07309947
|
||
|
|
2b0 b aa 0.07309947
|
||
|
|
2a0 b 02 -0.06128978
|
||
|
|
2b0 a 02 0.06128978
|
||
|
|
bba a ab -0.06062185
|
||
|
|
aab b ba 0.06062185
|
||
|
|
2b0 a ab -0.05691578
|
||
|
|
2a0 b ba -0.05691578
|
||
|
|
|
||
|
|
Energy: -551.20527463
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -551.427744490565
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.60947334
|
||
|
|
One electron energy -1159.80357998
|
||
|
|
Two electron energy 405.67518455
|
||
|
|
Virial ratio 1.99967055
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24777611
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.62974281
|
||
|
|
|
||
|
|
Results for state 1.4
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.4 Energy -551.205274630187
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.03778202
|
||
|
|
One electron energy -1156.20648588
|
||
|
|
Two electron energy 402.30056030
|
||
|
|
Virial ratio 2.00030396
|
||
|
|
|
||
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.14013015
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.43931199
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.247776113197 au = -0.629742813779 Debye
|
||
|
|
!MCSCF expec <1.4|DMZ|1.4> -2.140130149421 au = -5.439311985165 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -92.01782 5 1 s 1.00003
|
||
|
|
2.1 2.00000 -11.25802 1 1 s 0.98698
|
||
|
|
3.1 2.00000 -11.25362 3 1 s 0.98733
|
||
|
|
4.1 2.00000 -9.01398 5 2 s 0.99874
|
||
|
|
5.1 2.00000 -6.69382 5 1 pz 0.99812
|
||
|
|
6.1 2.00000 -1.18678 1 2 s 0.53322 3 2 s 0.55591 5 3 s 0.40347
|
||
|
|
7.1 2.00000 -0.99983 1 1 pz 0.27569 3 2 s -0.63250 5 3 s 0.63192 8 1 s -0.25300
|
||
|
|
8.1 2.00000 -0.77987 1 2 s 0.54587 1 1 py 0.28809 3 1 pz 0.29418 3 1 py 0.35363
|
||
|
|
5 3 s -0.43367 6 1 s 0.50344
|
||
|
|
9.1 2.00000 -0.71293 1 1 py -0.38071 3 1 pz 0.52368 6 1 s -0.37720 8 1 s -0.55080
|
||
|
|
8 3 s 0.25189
|
||
|
|
10.1 2.00000 -0.56717 1 1 pz -0.36988 1 1 py -0.29399 3 1 py 0.77928 6 1 s -0.46012
|
||
|
|
8 1 s 0.37398
|
||
|
|
11.1 2.00000 -0.48878 1 1 pz -0.37485 3 1 pz 0.31251 5 3 s 0.29177 5 2 pz 0.74728
|
||
|
|
8 1 s -0.28698
|
||
|
|
1.2 2.00000 -6.69433 5 1 px 0.99848
|
||
|
|
2.2 1.94630 -0.51922 1 1 px 0.47969 3 1 px 0.47618 5 2 px 0.45879
|
||
|
|
3.2 1.49161 -0.29629 3 1 px -0.54642 5 2 px 0.77180
|
||
|
|
4.2 0.09788 0.15274 1 1 px 0.93836 3 1 px -0.57474 5 2 px -0.48285
|
||
|
|
1.3 2.00000 -11.25804 1 1 s 0.99147
|
||
|
|
2.3 2.00000 -11.25263 3 1 s 0.99093
|
||
|
|
3.3 2.00000 -6.69407 5 1 py 0.99626
|
||
|
|
4.3 2.00000 -0.99614 1 2 s 0.73859 3 2 s 0.49180 6 1 s 0.29741
|
||
|
|
5.3 2.00000 -0.76404 1 2 s 0.33385 1 1 pz 0.39055 3 2 s -0.53123 5 2 py 0.30082
|
||
|
|
6 1 s 0.37259 8 1 s -0.49811 8 3 s 0.31516
|
||
|
|
6.3 2.00000 -0.58841 1 1 py -0.52372 1 1 pz -0.34097 3 1 pz 0.56846 6 1 s -0.52374
|
||
|
|
8 1 s -0.51506 8 3 s 0.34165
|
||
|
|
7.3 2.00000 -0.54111 1 5 s -0.43425 1 1 py -0.44301 1 1 pz 0.40257 3 5 s 0.60799
|
||
|
|
3 1 pz -0.31090 5 2 py 0.59083 6 1 s -0.42290 8 1 s 0.38315
|
||
|
|
8.3 0.50015 0.07916 1 2 s -0.35825 1 4 s -0.26892 1 1 pz -0.35024 1 3 pz -0.37137
|
||
|
|
1 4 pz -1.14975 3 4 s -0.61390 3 3 pz -0.43295 3 4 py -0.94820
|
||
|
|
3 4 pz -0.70827 3 3 d1- 0.40548 5 2 py 0.43079 5 4 py 0.52595
|
||
|
|
5 5 py 1.35007 6 4 s 0.64576 8 3 s 0.56787
|
||
|
|
1.4 1.89496 -0.32808 1 1 px 0.72741 3 1 px 0.47613
|
||
|
|
2.4 0.06911 0.26191 1 1 px -0.68853 3 1 px 1.02370
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 0 20 0.96061770
|
||
|
|
222 0 00 -0.15745199
|
||
|
|
b2a 0 ab -0.07161333
|
||
|
|
a2b 0 ba -0.07161333
|
||
|
|
220 0 02 -0.06637332
|
||
|
|
2ab 0 ba 0.06468750
|
||
|
|
2ba 0 ab 0.06468750
|
||
|
|
a2a 0 bb 0.05690763
|
||
|
|
b2b 0 aa 0.05690763
|
||
|
|
202 0 20 -0.05476318
|
||
|
|
200 0 22 -0.05033795
|
||
|
|
|
||
|
|
Energy: -551.42774449
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 4
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2a0 b 20 0.66228803
|
||
|
|
2b0 a 20 -0.66228803
|
||
|
|
2b2 a 00 0.09629553
|
||
|
|
2a2 b 00 -0.09629553
|
||
|
|
aba b 20 0.08468495
|
||
|
|
bab a 20 0.08468495
|
||
|
|
2b0 b aa 0.07442990
|
||
|
|
2a0 a bb 0.07442990
|
||
|
|
2a0 b ba -0.06673014
|
||
|
|
2b0 a ab -0.06673014
|
||
|
|
b20 a 20 -0.06493848
|
||
|
|
a20 b 20 0.06493848
|
||
|
|
2a0 b 02 -0.06119282
|
||
|
|
2b0 a 02 0.06119282
|
||
|
|
bba a ab -0.06045970
|
||
|
|
aab b ba 0.06045970
|
||
|
|
|
||
|
|
Energy: -551.20527463
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 39.55 8.31 31.11 0.01
|
||
|
|
REAL TIME * 46.17 SEC
|
||
|
|
DISK USED * 6.08 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: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.87 sec, npass= 1 Memory used: 4.06 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.42774449
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-03
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3592
|
||
|
|
Number of singly external configurations: 1555780
|
||
|
|
Number of doubly external configurations: 2942313
|
||
|
|
Total number of contracted configurations: 4501685
|
||
|
|
Total number of uncontracted configurations: 194882403
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23894860
|
||
|
|
Zeroth-order valence energy: -16.85787004
|
||
|
|
Zeroth-order total energy: -457.39616769
|
||
|
|
First-order energy: -94.03157680
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05964233 -0.01789270 -551.44563719 -0.01789270 -0.70721666 0.60D-01 0.16D+00 4.62
|
||
|
|
2 1 1 1.21954356 -0.77197040 -552.19971489 -0.75407770 0.00243808 0.22D-03 0.28D-03 6.28
|
||
|
|
3 1 1 1.21579831 -0.77193012 -552.19967461 0.00004028 -0.00067130 0.26D-05 0.11D-05 7.95
|
||
|
|
4 1 1 1.21601355 -0.77200163 -552.19974612 -0.00007151 0.00002575 0.14D-07 0.18D-07 9.61
|
||
|
|
5 1 1 1.21601049 -0.77200074 -552.19974523 0.00000088 -0.00000487 0.28D-09 0.12D-09 11.28
|
||
|
|
6 1 1 1.21601141 -0.77200103 -552.19974552 -0.00000029 0.00000026 0.22D-11 0.28D-11 12.95
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.21601141 -0.70719761 -552.13494210
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00899948 0.00517134
|
||
|
|
Space S -0.13243960 0.05716784
|
||
|
|
Space P -0.56575853 0.15367223
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.2%
|
||
|
|
S 7.3% 3.9%
|
||
|
|
P 0.2% 49.0% 2.9%
|
||
|
|
|
||
|
|
Initialization: 32.4%
|
||
|
|
Other: 2.2%
|
||
|
|
|
||
|
|
Total CPU: 12.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00517134 gnorms= 0.05716784 gnormp= 0.15367223 gnorm= 1.21601141
|
||
|
|
ecorri= -0.00899948 ecorrs= -0.13243960 ecorrp= -0.56575853 ecorr= -0.77200103
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222020 0.9606177
|
||
|
|
2222222222222000 -0.1574523
|
||
|
|
2222222/\22220/\ -0.1100765
|
||
|
|
222222/2/22220\\ 0.0985667
|
||
|
|
222222/2\22220/\ 0.0863192
|
||
|
|
2222222202222002 -0.0663734
|
||
|
|
222222/\02222022 -0.0607711
|
||
|
|
2222222022222020 -0.0547633
|
||
|
|
2222222002222022 -0.0503378
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00517134 -0.00899948 0.75235269
|
||
|
|
Singles 0.05716784 -0.13243958 -0.28915115
|
||
|
|
Pairs 0.15367223 -0.56575849 -1.23520257
|
||
|
|
Total 1.21601141 -0.70719755 -0.77200103
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.42774449
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.81469846
|
||
|
|
One electron energy -1158.95967119
|
||
|
|
Two electron energy 404.05927472
|
||
|
|
Virial quotient -1.00069778
|
||
|
|
Correlation energy -0.77200103
|
||
|
|
!RSPT2 STATE 1.1 Energy -552.199745523943
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.31189703
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.79271124
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -552.082190427751
|
||
|
|
|
||
|
|
Correlation energy -0.79581370
|
||
|
|
!RSPT3 STATE 1.1 Energy -552.223558186581
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 86.62 47.07 8.31 31.11 0.01
|
||
|
|
REAL TIME * 94.80 SEC
|
||
|
|
DISK USED * 6.08 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: 4 Singlet
|
||
|
|
Number of electrons: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 27 conf 39 CSFs
|
||
|
|
N elec internal: 5526 conf 11500 CSFs
|
||
|
|
N-1 el internal: 5496 conf 20040 CSFs
|
||
|
|
N-2 el internal: 2280 conf 15365 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.20527463
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 20040
|
||
|
|
|
||
|
|
Number of internal configurations: 2839
|
||
|
|
Number of singly external configurations: 1330762
|
||
|
|
Number of doubly external configurations: 2929694
|
||
|
|
Total number of contracted configurations: 4263295
|
||
|
|
Total number of uncontracted configurations: 186820147
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23894860
|
||
|
|
Zeroth-order valence energy: -17.74454881
|
||
|
|
Zeroth-order total energy: -458.28284647
|
||
|
|
First-order energy: -92.92242816
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1849729 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 391939 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 1.06493976 -0.01948193 -551.22475656 -0.01948193 -0.69704275 0.65D-01 0.16D+00 0.53
|
||
|
|
2 1 1 1.22389021 -0.77316466 -551.97843929 -0.75368273 -0.00047443 0.11D-03 0.19D-03 1.95
|
||
|
|
3 1 1 1.22687944 -0.77479084 -551.98006547 -0.00162618 -0.00047714 0.25D-05 0.50D-06 3.39
|
||
|
|
4 1 1 1.22703340 -0.77484195 -551.98011658 -0.00005111 -0.00000868 0.16D-07 0.23D-07 4.82
|
||
|
|
5 1 1 1.22704398 -0.77484519 -551.98011982 -0.00000324 -0.00000369 0.93D-09 0.19D-09 6.24
|
||
|
|
6 1 1 1.22704520 -0.77484555 -551.98012018 -0.00000036 -0.00000016 0.15D-10 0.15D-10 7.66
|
||
|
|
7 1 1 1.22704540 -0.77484561 -551.98012024 -0.00000006 -0.00000005 0.96D-12 0.21D-12 9.08
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.22704540 -0.70673199 -551.91200662
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00579901 0.00348496
|
||
|
|
Space S -0.13748030 0.06559639
|
||
|
|
Space P -0.56345267 0.15796406
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.6%
|
||
|
|
S 10.0% 6.1%
|
||
|
|
P 0.3% 70.4% 5.5%
|
||
|
|
|
||
|
|
Initialization: 1.9%
|
||
|
|
Other: 3.2%
|
||
|
|
|
||
|
|
Total CPU: 9.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00348496 gnorms= 0.06559639 gnormp= 0.15796406 gnorm= 1.22704540
|
||
|
|
ecorri= -0.00579901 ecorrs= -0.13748030 ecorrp= -0.56345267 ecorr= -0.77484561
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222/02222\20 0.9366167
|
||
|
|
2222222/22222\00 -0.1361828
|
||
|
|
2222222/02222/\\ 0.1289155
|
||
|
|
222222/\/2222\20 0.1276282
|
||
|
|
222222///2222\\\ -0.0940886
|
||
|
|
222222/202222\20 0.0918379
|
||
|
|
2222222/02222\02 -0.0865396
|
||
|
|
222222//\2222\/\ -0.0849549
|
||
|
|
222222//\2222\20 -0.0722972
|
||
|
|
222222/202222\/\ -0.0711778
|
||
|
|
22222222/2222\00 0.0651034
|
||
|
|
2222220/22222\20 -0.0605031
|
||
|
|
2222222/02222\/\ 0.0590303
|
||
|
|
22222220/2222\/\ -0.0572638
|
||
|
|
2222220/02222\22 -0.0508657
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00348496 -0.00579901 0.76212977
|
||
|
|
Singles 0.06559639 -0.13748030 -0.30146084
|
||
|
|
Pairs 0.15796406 -0.56345266 -1.23551455
|
||
|
|
Total 1.22704540 -0.70673197 -0.77484561
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.20527463
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.63428973
|
||
|
|
One electron energy -1156.30744116
|
||
|
|
Two electron energy 401.62666998
|
||
|
|
Virial quotient -1.00062692
|
||
|
|
Correlation energy -0.77484561
|
||
|
|
!RSPT2 STATE 1.4 Energy -551.980120239732
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.08460743
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.29819656
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -551.849031545858
|
||
|
|
|
||
|
|
Correlation energy -0.78991897
|
||
|
|
!RSPT3 STATE 1.4 Energy -551.995193603842
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 126.52 39.90 47.07 8.31 31.11 0.01
|
||
|
|
REAL TIME * 135.95 SEC
|
||
|
|
DISK USED * 6.08 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: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 50 conf 56 CSFs
|
||
|
|
N elec internal: 6351 conf 12775 CSFs
|
||
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
||
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 4
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.42774449
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-03
|
||
|
|
Number of N-2 electron functions: 256
|
||
|
|
Number of N-1 electron functions: 22860
|
||
|
|
|
||
|
|
Number of internal configurations: 3592
|
||
|
|
Number of singly external configurations: 1555780
|
||
|
|
Number of doubly external configurations: 2942313
|
||
|
|
Total number of contracted configurations: 4501685
|
||
|
|
Total number of uncontracted configurations: 194882403
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23894860
|
||
|
|
Zeroth-order valence energy: -10.43243155
|
||
|
|
Zeroth-order total energy: -450.97072920
|
||
|
|
First-order energy: -100.45701529
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05677009 -0.01703103 -551.44477552 -0.01703103 -0.70369899 0.57D-01 0.16D+00 0.62
|
||
|
|
2 1 1 1.21599649 -0.76751586 -552.19526035 -0.75048483 0.00229624 0.18D-03 0.26D-03 2.29
|
||
|
|
3 1 1 1.21230325 -0.76743126 -552.19517575 0.00008460 -0.00063468 0.22D-05 0.96D-06 3.95
|
||
|
|
4 1 1 1.21250417 -0.76749780 -552.19524230 -0.00006655 0.00002336 0.11D-07 0.16D-07 5.61
|
||
|
|
5 1 1 1.21250141 -0.76749701 -552.19524150 0.00000080 -0.00000442 0.22D-09 0.10D-09 7.28
|
||
|
|
6 1 1 1.21250223 -0.76749727 -552.19524176 -0.00000026 0.00000022 0.17D-11 0.22D-11 8.93
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.21250223 -0.70374660 -552.13149109
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00881072 0.00492349
|
||
|
|
Space S -0.13008629 0.05462431
|
||
|
|
Space P -0.56484958 0.15295442
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.2%
|
||
|
|
S 10.5% 5.6%
|
||
|
|
P 0.4% 70.9% 4.1%
|
||
|
|
|
||
|
|
Initialization: 2.1%
|
||
|
|
Other: 3.0%
|
||
|
|
|
||
|
|
Total CPU: 8.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00492349 gnorms= 0.05462431 gnormp= 0.15295442 gnorm= 1.21250223
|
||
|
|
ecorri= -0.00881072 ecorrs= -0.13008629 ecorrp= -0.56484958 ecorr= -0.76749727
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202222020 0.9606177
|
||
|
|
2222222222222000 -0.1574523
|
||
|
|
2222222/\22220/\ -0.1100765
|
||
|
|
222222/2/22220\\ 0.0985667
|
||
|
|
222222/2\22220/\ 0.0863192
|
||
|
|
2222222202222002 -0.0663734
|
||
|
|
222222/\02222022 -0.0607711
|
||
|
|
2222222022222020 -0.0547633
|
||
|
|
2222222002222022 -0.0503378
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00492349 -0.00881072 0.74827949
|
||
|
|
Singles 0.05462431 -0.13008628 -0.28374096
|
||
|
|
Pairs 0.15295442 -0.56484955 -1.23203579
|
||
|
|
Total 1.21250223 -0.70374654 -0.76749727
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.42774449
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.83888293
|
||
|
|
One electron energy -1159.03921932
|
||
|
|
Two electron energy 404.14332662
|
||
|
|
Virial quotient -1.00064577
|
||
|
|
Correlation energy -0.76749727
|
||
|
|
!RSPT2 STATE 1.1 Energy -552.195241756195
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.29688944
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.75456825
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -552.083906570284
|
||
|
|
|
||
|
|
Correlation energy -0.79559796
|
||
|
|
!RSPT3 STATE 1.1 Energy -552.223342449209
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 169.52 42.99 39.90 47.07 8.31 31.11 0.01
|
||
|
|
REAL TIME * 180.13 SEC
|
||
|
|
DISK USED * 6.08 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: 4 Singlet
|
||
|
|
Number of electrons: 44
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 27 conf 39 CSFs
|
||
|
|
N elec internal: 5526 conf 11500 CSFs
|
||
|
|
N-1 el internal: 5496 conf 20040 CSFs
|
||
|
|
N-2 el internal: 2280 conf 15365 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 26
|
||
|
|
Maximum number of open shell orbitals in reference space: 6
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 9 ( 5 1 3 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
||
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -551.20527463
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-03
|
||
|
|
Number of N-2 electron functions: 255
|
||
|
|
Number of N-1 electron functions: 20040
|
||
|
|
|
||
|
|
Number of internal configurations: 2839
|
||
|
|
Number of singly external configurations: 1330762
|
||
|
|
Number of doubly external configurations: 2929694
|
||
|
|
Total number of contracted configurations: 4263295
|
||
|
|
Total number of uncontracted configurations: 186820147
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 202.70065094
|
||
|
|
Core energy: -643.23894860
|
||
|
|
Zeroth-order valence energy: -11.58346769
|
||
|
|
Zeroth-order total energy: -452.12176534
|
||
|
|
First-order energy: -99.08350929
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1849729 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 391939 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 1.05578110 -0.01673433 -551.22200896 -0.01673433 -0.68477056 0.56D-01 0.15D+00 0.53
|
||
|
|
2 1 1 1.20990989 -0.75616567 -551.96144030 -0.73943134 -0.00037037 0.82D-04 0.16D-03 1.96
|
||
|
|
3 1 1 1.21262756 -0.75761799 -551.96289262 -0.00145232 -0.00041377 0.14D-05 0.34D-06 3.40
|
||
|
|
4 1 1 1.21275604 -0.75766011 -551.96293474 -0.00004212 -0.00000668 0.54D-08 0.94D-08 4.83
|
||
|
|
5 1 1 1.21276196 -0.75766192 -551.96293655 -0.00000182 -0.00000265 0.18D-09 0.50D-10 6.26
|
||
|
|
6 1 1 1.21276267 -0.75766213 -551.96293676 -0.00000020 -0.00000010 0.13D-11 0.19D-11 7.69
|
||
|
|
7 1 1 1.21276274 -0.75766214 -551.96293677 -0.00000002 -0.00000002 0.54D-13 0.16D-13 9.14
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.21276274 -0.69383332 -551.89910795
|
||
|
|
|
||
|
|
Energy contributions for state 1.4:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00531866 0.00283345
|
||
|
|
Space S -0.12976092 0.05624152
|
||
|
|
Space P -0.55875374 0.15368777
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 2.6%
|
||
|
|
S 10.0% 6.0%
|
||
|
|
P 0.3% 70.6% 5.6%
|
||
|
|
|
||
|
|
Initialization: 1.9%
|
||
|
|
Other: 3.1%
|
||
|
|
|
||
|
|
Total CPU: 9.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00283345 gnorms= 0.05624152 gnormp= 0.15368777 gnorm= 1.21276274
|
||
|
|
ecorri= -0.00531866 ecorrs= -0.12976092 ecorrp= -0.55875374 ecorr= -0.75766214
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222/02222\20 0.9366167
|
||
|
|
2222222/22222\00 -0.1361828
|
||
|
|
2222222/02222/\\ 0.1289155
|
||
|
|
222222/\/2222\20 0.1276282
|
||
|
|
222222///2222\\\ -0.0940886
|
||
|
|
222222/202222\20 0.0918379
|
||
|
|
2222222/02222\02 -0.0865396
|
||
|
|
222222//\2222\/\ -0.0849549
|
||
|
|
222222//\2222\20 -0.0722972
|
||
|
|
222222/202222\/\ -0.0711778
|
||
|
|
22222222/2222\00 0.0651034
|
||
|
|
2222220/22222\20 -0.0605031
|
||
|
|
2222222/02222\/\ 0.0590303
|
||
|
|
22222220/2222\/\ -0.0572638
|
||
|
|
2222220/02222\22 -0.0508657
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.4
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00283345 -0.00531866 0.74604624
|
||
|
|
Singles 0.05624152 -0.12976092 -0.28339642
|
||
|
|
Pairs 0.15368777 -0.55875373 -1.22031197
|
||
|
|
Total 1.21276274 -0.69383331 -0.75766214
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -551.20527463
|
||
|
|
Nuclear energy 202.70065094
|
||
|
|
Kinetic energy 551.60174228
|
||
|
|
One electron energy -1156.24483895
|
||
|
|
Two electron energy 401.58125124
|
||
|
|
Virial quotient -1.00065481
|
||
|
|
Correlation energy -0.75766214
|
||
|
|
!RSPT2 STATE 1.4 Energy -551.962936774985
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.09295449
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -5.31941127
|
||
|
|
|
||
|
|
!RSPT expec <1.4|H|1.4> -551.854316678969
|
||
|
|
|
||
|
|
Correlation energy -0.78713402
|
||
|
|
!RSPT3 STATE 1.4 Energy -551.992408645986
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 209.59 40.07 42.99 39.90 47.07 8.31 31.11 0.01
|
||
|
|
REAL TIME * 221.43 SEC
|
||
|
|
DISK USED * 6.08 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -551.992408645986
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-551.99240865 -552.22334245 -551.99519360 -552.22355819 -551.20527463
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|