1280 lines
54 KiB
Plaintext
1280 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195236/molpro.uBAdDslxKx/
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Global scratch directory : /state/partition1/1195236/molpro.uBAdDslxKx/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195236/molpro.uBAdDslxKx/
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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= 0.01 sec
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***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,thiophene_sa2cas6_avtz_3a2.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,12,4,7,2
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closed,11,1,7,0
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wf,44,1,0
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wf,44,4,2
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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,44,1,0}
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{RS3,shift=0.3
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wf,44,4,2}
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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,44,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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64 bit serial version DATE: 13-Jan-22 TIME: 22:20:41
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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_3a2.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) = -0.37883981 0.52365168
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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) = -551.42431061 -551.21665085
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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) = 1.79144310 1.79144310
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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 * 0.17 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: 6.77 SEC, REAL TIME: 9.15 SEC
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SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.08 SEC, REAL TIME: 5.46 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 * 31.22 31.10 0.01
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REAL TIME * 37.11 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 ( 1 3 0 2 )
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Number of external orbitals: 301 ( 101 54 97 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=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 48 (60 determinants, 225 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: 2219 ( 14 closed/active, 1844 closed/virtual, 0 active/active, 361 active/virtual )
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Total number of variables: 2383
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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 9 8 0 -551.32048073 -551.32048073 0.00000000 0.00000010 0.00000000 0.00000000 0.51E-06 4.60
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-10)
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Final energy: -551.32048073
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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 5 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 1.00024
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3.1 2.00000 0.00000 3 1 s 1.00062
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4.1 2.00000 0.00000 5 2 s 0.99860
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5.1 2.00000 0.00000 5 1 pz 0.99763
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6.1 2.00000 0.00000 1 2 s 0.55024 3 2 s 0.53995 5 3 s 0.40568
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7.1 2.00000 0.00000 1 1 pz 0.29369 3 2 s -0.63774 5 3 s 0.62773
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8.1 2.00000 0.00000 1 2 s 0.54968 1 1 py 0.33171 3 1 py 0.35414 5 3 s -0.41122
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6 1 s 0.53758
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9.1 2.00000 0.00000 1 1 py -0.38194 3 1 pz 0.54527 6 1 s -0.35496 8 1 s -0.54492
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10.1 2.00000 0.00000 1 1 pz -0.38361 1 1 py -0.27024 3 1 py 0.79248 6 1 s -0.43120
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8 1 s 0.37669
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11.1 2.00000 0.00000 1 1 pz -0.36957 3 1 pz 0.31435 5 3 s 0.29004 5 2 pz 0.74452
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8 1 s -0.30745
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12.1 1.00000 0.00000 1 4 s -0.49689 1 3 py -0.52525 1 4 py -0.71986 3 4 s -0.51973
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3 5 s -1.34626 3 3 pz 0.29396 5 5 s -0.35746 5 6 s -1.08926
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6 3 s 1.06919 6 4 s 1.37363 8 3 s 0.71719 8 4 s 0.80201
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1.2 2.00000 0.00000 5 1 px 0.99922
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2.2 1.00000 0.00000 1 1 px 0.35450 5 2 px 0.83651
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3.2 1.00000 0.00000 1 1 px -0.31528 3 1 px -0.73483 5 2 px 0.29998
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4.2 1.00000 0.00000 1 1 px 0.91174 3 1 px -0.54828 5 2 px -0.49664
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1.3 2.00000 0.00000 1 1 s 1.00062
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2.3 2.00000 0.00000 3 1 s 1.00007
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3.3 2.00000 0.00000 5 1 py 0.99459
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4.3 2.00000 0.00000 1 2 s 0.75855 1 4 s -0.25738 3 2 s 0.47762 6 1 s 0.30406
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5.3 2.00000 0.00000 1 2 s 0.31526 1 1 pz 0.42511 3 2 s -0.54077 5 2 py 0.29580
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6 1 s 0.38427 8 1 s -0.46730 8 3 s 0.31410
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6.3 2.00000 0.00000 1 4 s -0.25573 1 1 py -0.57868 1 1 pz -0.27927 3 1 pz 0.53255
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6 1 s -0.54841 6 3 s 0.25506 8 1 s -0.49048 8 3 s 0.33514
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7.3 2.00000 0.00000 1 5 s -0.42591 1 1 py -0.39560 1 1 pz 0.44080 3 4 s 0.27431
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3 5 s 0.61337 3 1 pz -0.37322 5 2 py 0.56276 6 1 s -0.36778
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8 1 s 0.44914
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1.4 1.00000 0.00000 1 1 px 0.75498 3 1 px 0.44045
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2.4 1.00000 0.00000 1 1 px -0.60536 3 1 px 1.06510
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CI Coefficients of symmetry 1
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=============================
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0 220 20 0.95723415
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0 222 00 -0.16062148
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0 2ab ba 0.09726477
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0 2ba ab 0.09726477
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0 200 22 -0.09124168
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0 220 02 -0.06646098
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0 202 20 -0.06057892
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Energy: -551.42431061
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CI Coefficients of symmetry 4
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=============================
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a 220 a0 0.95661573
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a a2a b0 0.11669410
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a 200 2a 0.11332605
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a 200 a2 -0.10272179
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a b2a a0 -0.09988669
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a 202 a0 -0.07117045
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a 2ab 0a -0.07109445
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a 022 a0 -0.06837930
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a 220 0a -0.06677401
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a 2ab a0 0.05504114
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a ba0 2a 0.05369333
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Energy: -551.21665085
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -551.424310614498
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Nuclear energy 202.70065094
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Kinetic energy 551.78764807
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One electron energy -1160.35909797
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Two electron energy 406.23413642
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Virial ratio 1.99934153
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37883973
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Dipole moment /Debye 0.00000000 0.00000000 -0.96285148
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -551.216650845129
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Nuclear energy 202.70065094
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Kinetic energy 550.65532872
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One electron energy -1153.04714549
|
|
Two electron energy 399.12984371
|
|
Virial ratio 2.00101937
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.52364809
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.33089352
|
|
|
|
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> -0.378839728254 au = -0.962851476535 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> 0.523648093953 au = 1.330893522628 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.03297 5 1 s 1.00003
|
|
2.1 2.00000 -11.31843 1 1 s 1.00024
|
|
3.1 2.00000 -11.28047 3 1 s 1.00062
|
|
4.1 2.00000 -9.03324 5 2 s 0.99860
|
|
5.1 2.00000 -6.71338 5 1 pz 0.99763
|
|
6.1 2.00000 -1.22153 1 2 s 0.55024 3 2 s 0.53995 5 3 s 0.40568
|
|
7.1 2.00000 -1.03072 1 1 pz 0.29369 3 2 s -0.63774 5 3 s 0.62773
|
|
8.1 2.00000 -0.81526 1 2 s 0.54968 1 1 py 0.33171 3 1 py 0.35414 5 3 s -0.41122
|
|
6 1 s 0.53758
|
|
9.1 2.00000 -0.74284 1 1 py -0.38194 3 1 pz 0.54527 6 1 s -0.35496 8 1 s -0.54492
|
|
10.1 2.00000 -0.59703 1 1 pz -0.38361 1 1 py -0.27024 3 1 py 0.79248 6 1 s -0.43120
|
|
8 1 s 0.37669
|
|
11.1 2.00000 -0.51956 1 1 pz -0.36957 3 1 pz 0.31435 5 3 s 0.29004 5 2 pz 0.74452
|
|
8 1 s -0.30745
|
|
12.1 0.50001 0.00889 1 4 s -0.49689 1 3 py -0.52525 1 4 py -0.71986 3 4 s -0.51973
|
|
3 5 s -1.34626 3 3 pz 0.29396 5 5 s -0.35746 5 6 s -1.08926
|
|
6 3 s 1.06919 6 4 s 1.37363 8 3 s 0.71719 8 4 s 0.80201
|
|
1.2 2.00000 -6.71276 5 1 px 0.99922
|
|
2.2 1.96020 -0.55246 1 1 px 0.46400 3 1 px 0.43734 5 2 px 0.53184
|
|
3.2 1.94464 -0.38108 3 1 px -0.58899 5 2 px 0.71875
|
|
4.2 0.08174 0.11119 1 1 px 0.91416 3 1 px -0.55076 5 2 px -0.48676
|
|
1.3 2.00000 -11.31846 1 1 s 1.00062
|
|
2.3 2.00000 -11.27941 3 1 s 1.00007
|
|
3.3 2.00000 -6.71394 5 1 py 0.99459
|
|
4.3 2.00000 -1.03363 1 2 s 0.75855 1 4 s -0.25738 3 2 s 0.47762 6 1 s 0.30406
|
|
5.3 2.00000 -0.79627 1 2 s 0.31526 1 1 pz 0.42511 3 2 s -0.54077 5 2 py 0.29580
|
|
6 1 s 0.38427 8 1 s -0.46730 8 3 s 0.31410
|
|
6.3 2.00000 -0.62394 1 4 s -0.25573 1 1 py -0.57868 1 1 pz -0.27927 3 1 pz 0.53255
|
|
6 1 s -0.54841 6 3 s 0.25506 8 1 s -0.49048 8 3 s 0.33514
|
|
7.3 2.00000 -0.57428 1 5 s -0.42591 1 1 py -0.39560 1 1 pz 0.44080 3 4 s 0.27431
|
|
3 5 s 0.61337 3 1 pz -0.37322 5 2 py 0.56276 6 1 s -0.36778
|
|
8 1 s 0.44914
|
|
1.4 1.45354 -0.29955 1 1 px 0.75111 3 1 px 0.44722
|
|
2.4 0.05988 0.23416 1 1 px -0.61016 3 1 px 1.06227
|
|
|
|
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
|
|
=============================
|
|
|
|
0 220 20 0.95854084
|
|
0 222 00 -0.16062148
|
|
0 2ba ab 0.07275388
|
|
0 2ab ba 0.07275388
|
|
0 220 02 -0.06688324
|
|
0 b2a ab -0.06577161
|
|
0 a2b ba -0.06577161
|
|
0 200 22 -0.05844184
|
|
0 b2b aa 0.05433602
|
|
0 a2a bb 0.05433602
|
|
0 202 20 -0.05393451
|
|
|
|
Energy: -551.42431061
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a 220 a0 0.95491936
|
|
a a2a b0 0.12053731
|
|
a 200 2a 0.10043106
|
|
a b2a a0 -0.08312369
|
|
a 202 a0 -0.07810169
|
|
a 2ba a0 -0.07422475
|
|
a ab0 2a 0.07410808
|
|
a 220 0a -0.07213295
|
|
a 200 a2 -0.06971204
|
|
a 022 a0 -0.06017478
|
|
a 2ba 0a 0.05665242
|
|
a 2ab 0a -0.05664251
|
|
|
|
Energy: -551.21665085
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 39.17 7.95 31.10 0.01
|
|
REAL TIME * 45.98 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.85 sec, npass= 1 Memory used: 4.06 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42431061
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1556463
|
|
Number of doubly external configurations: 2942415
|
|
Total number of contracted configurations: 4502476
|
|
Total number of uncontracted configurations: 194880740
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901154
|
|
Zeroth-order valence energy: -16.53755730
|
|
Zeroth-order total energy: -457.07591789
|
|
First-order energy: -94.34839272
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05533220 -0.01659966 -551.44091027 -0.01659966 -0.72492738 0.55D-01 0.17D+00 4.60
|
|
2 1 1 1.22505113 -0.77492216 -552.19923277 -0.75832250 0.00353434 0.47D-03 0.47D-03 6.08
|
|
3 1 1 1.21542134 -0.77374321 -552.19805382 0.00117895 -0.00087443 0.68D-05 0.38D-05 7.57
|
|
4 1 1 1.21604003 -0.77394533 -552.19825594 -0.00020212 0.00007097 0.11D-06 0.64D-07 9.06
|
|
5 1 1 1.21599863 -0.77393315 -552.19824376 0.00001219 -0.00000997 0.21D-08 0.10D-08 10.55
|
|
6 1 1 1.21600381 -0.77393470 -552.19824531 -0.00000156 0.00000108 0.41D-10 0.23D-10 12.04
|
|
7 1 1 1.21600327 -0.77393454 -552.19824515 0.00000016 -0.00000015 0.93D-12 0.46D-12 13.53
|
|
8 1 1 1.21600335 -0.77393456 -552.19824518 -0.00000002 0.00000002 0.21D-13 0.11D-13 15.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21600335 -0.70913356 -552.13344417
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00273305 0.00133188
|
|
Space S -0.11473053 0.05093862
|
|
Space P -0.59166998 0.16373285
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 8.5% 4.7%
|
|
P 0.3% 50.7% 3.9%
|
|
|
|
Initialization: 27.8%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 15.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00133188 gnorms= 0.05093862 gnormp= 0.16373285 gnorm= 1.21600335
|
|
ecorri= -0.00273305 ecorrs= -0.11473053 ecorrp= -0.59166998 ecorr= -0.77393456
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9585409
|
|
2222220222222200 -0.1606214
|
|
22222202/\2222/\ -0.1225438
|
|
2222220/2/2222\\ 0.0941129
|
|
2222220/2\2222/\ 0.0772069
|
|
2222220220222202 -0.0668831
|
|
2222220/\0222222 -0.0592304
|
|
2222220200222222 -0.0584421
|
|
22222202/\222220 -0.0569359
|
|
2222220202222220 -0.0539341
|
|
|
|
|
|
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 0.00133188 -0.00273305 0.76796897
|
|
Singles 0.05093862 -0.11473053 -0.25042934
|
|
Pairs 0.16373285 -0.59166998 -1.29147419
|
|
Total 1.21600335 -0.70913356 -0.77393456
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42431061
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.86827899
|
|
One electron energy -1159.16595010
|
|
Two electron energy 404.26705399
|
|
Virial quotient -1.00059791
|
|
Correlation energy -0.77393456
|
|
!RSPT2 STATE 1.1 Energy -552.198245175743
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36332452
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.92341833
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.080580883052
|
|
|
|
Correlation energy -0.79802684
|
|
!RSPT3 STATE 1.1 Energy -552.222337449866
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 89.13 49.96 7.95 31.10 0.01
|
|
REAL TIME * 97.74 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21665085
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4418
|
|
Number of singly external configurations: 2241565
|
|
Number of doubly external configurations: 2929801
|
|
Total number of contracted configurations: 5175784
|
|
Total number of uncontracted configurations: 334216089
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901154
|
|
Zeroth-order valence energy: -19.78159734
|
|
Zeroth-order total energy: -460.31995793
|
|
First-order energy: -90.89669291
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.06086878 -0.01826063 -551.23491148 -0.01826063 -0.67857802 0.61D-01 0.15D+00 0.68
|
|
2 1 1 1.21449126 -0.75758901 -551.97423986 -0.73932838 -0.00140016 0.17D-03 0.22D-03 2.74
|
|
3 1 1 1.22140834 -0.76054318 -551.97719402 -0.00295417 -0.00036172 0.19D-05 0.85D-06 4.80
|
|
4 1 1 1.22178804 -0.76066204 -551.97731289 -0.00011887 -0.00001742 0.23D-07 0.16D-07 6.87
|
|
5 1 1 1.22181088 -0.76066896 -551.97731980 -0.00000691 -0.00000264 0.63D-09 0.21D-09 8.93
|
|
6 1 1 1.22181311 -0.76066962 -551.97732047 -0.00000066 -0.00000023 0.14D-10 0.71D-11 10.98
|
|
7 1 1 1.22181337 -0.76066970 -551.97732054 -0.00000008 -0.00000003 0.48D-12 0.15D-12 13.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22181337 -0.69412569 -551.91077653
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00432377 0.00215316
|
|
Space S -0.12891503 0.06193493
|
|
Space P -0.56088689 0.15772527
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 10.0% 10.4%
|
|
P 0.2% 69.1% 3.6%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 13.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00215316 gnorms= 0.06193493 gnormp= 0.15772527 gnorm= 1.22181337
|
|
ecorri= -0.00432377 ecorrs= -0.12891503 ecorrp= -0.56088689 ecorr= -0.76066970
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9549194
|
|
222222//2/2222\0 0.1391846
|
|
222222/20022222/ 0.1004309
|
|
222222/2022222/0 -0.0781011
|
|
222222//\022222/ 0.0737383
|
|
222222/22022220/ -0.0721327
|
|
222222/2002222/2 -0.0697122
|
|
222222/2/\22220/ -0.0694308
|
|
222222/2/\2222/0 0.0679980
|
|
222222/0222222/0 -0.0601754
|
|
222222/\2/2222/0 -0.0584774
|
|
222222//\02222/2 -0.0568385
|
|
222222//2/22220\ -0.0523949
|
|
222222/2\/2222/0 -0.0519410
|
|
|
|
|
|
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 0.00215316 -0.00432377 0.75119311
|
|
Singles 0.06193493 -0.12891502 -0.28254754
|
|
Pairs 0.15772527 -0.56088687 -1.22931528
|
|
Total 1.22181337 -0.69412566 -0.76066970
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21665085
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.35845971
|
|
One electron energy -1153.48734250
|
|
Two electron energy 398.80937101
|
|
Virial quotient -1.00112243
|
|
Correlation energy -0.76066970
|
|
!RSPT2 STATE 1.4 Energy -551.977320543217
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.52218556
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.32717637
|
|
|
|
!RSPT expec <1.4|H|1.4> -551.857946365967
|
|
|
|
Correlation energy -0.78354345
|
|
!RSPT3 STATE 1.4 Energy -552.000194298767
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 148.25 59.12 49.96 7.95 31.10 0.01
|
|
REAL TIME * 158.33 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.42431061
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3598
|
|
Number of singly external configurations: 1556463
|
|
Number of doubly external configurations: 2942415
|
|
Total number of contracted configurations: 4502476
|
|
Total number of uncontracted configurations: 194880740
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901154
|
|
Zeroth-order valence energy: -10.11464572
|
|
Zeroth-order total energy: -450.65300631
|
|
First-order energy: -100.77130430
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05103558 -0.01531068 -551.43962129 -0.01531068 -0.72048164 0.51D-01 0.17D+00 0.60
|
|
2 1 1 1.22092581 -0.77002847 -552.19433908 -0.75471780 0.00312008 0.31D-03 0.43D-03 2.09
|
|
3 1 1 1.21147777 -0.76875119 -552.19306181 0.00127728 -0.00078526 0.45D-05 0.28D-05 3.59
|
|
4 1 1 1.21204281 -0.76893366 -552.19324427 -0.00018247 0.00005854 0.52D-07 0.43D-07 5.09
|
|
5 1 1 1.21200920 -0.76892374 -552.19323435 0.00000992 -0.00000804 0.93D-09 0.57D-09 6.60
|
|
6 1 1 1.21201295 -0.76892486 -552.19323548 -0.00000112 0.00000080 0.15D-10 0.11D-10 8.09
|
|
7 1 1 1.21201261 -0.76892476 -552.19323537 0.00000010 -0.00000010 0.31D-12 0.19D-12 9.58
|
|
8 1 1 1.21201265 -0.76892477 -552.19323539 -0.00000001 0.00000001 0.59D-14 0.41D-14 11.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.21201265 -0.70532098 -552.12963159
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00266974 0.00126302
|
|
Space S -0.11181945 0.04766881
|
|
Space P -0.59083179 0.16308083
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 11.6% 6.3%
|
|
P 0.4% 69.1% 5.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 11.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00126302 gnorms= 0.04766881 gnormp= 0.16308083 gnorm= 1.21201265
|
|
ecorri= -0.00266974 ecorrs= -0.11181945 ecorrp= -0.59083179 ecorr= -0.76892477
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9585409
|
|
2222220222222200 -0.1606214
|
|
22222202/\2222/\ -0.1225438
|
|
2222220/2/2222\\ 0.0941129
|
|
2222220/2\2222/\ 0.0772069
|
|
2222220220222202 -0.0668831
|
|
2222220/\0222222 -0.0592304
|
|
2222220200222222 -0.0584421
|
|
22222202/\222220 -0.0569359
|
|
2222220202222220 -0.0539341
|
|
|
|
|
|
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 0.00126302 -0.00266974 0.76310380
|
|
Singles 0.04766881 -0.11181944 -0.24380600
|
|
Pairs 0.16308083 -0.59083179 -1.28822257
|
|
Total 1.21201265 -0.70532098 -0.76892477
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.42431061
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.91358529
|
|
One electron energy -1159.31200585
|
|
Two electron energy 404.41811952
|
|
Virial quotient -1.00050669
|
|
Correlation energy -0.76892477
|
|
!RSPT2 STATE 1.1 Energy -552.193235387089
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36101833
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.91755697
|
|
|
|
!RSPT expec <1.1|H|1.1> -552.082410612781
|
|
|
|
Correlation energy -0.79762552
|
|
!RSPT3 STATE 1.1 Energy -552.221936137621
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 194.29 46.04 59.12 49.96 7.95 31.10 0.01
|
|
REAL TIME * 205.78 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 Triplet
|
|
Number of electrons: 44
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 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 ( 1 3 0 2 )
|
|
Number of external orbitals: 301 ( 101 54 97 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: 9
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -551.21665085
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4418
|
|
Number of singly external configurations: 2241565
|
|
Number of doubly external configurations: 2929801
|
|
Total number of contracted configurations: 5175784
|
|
Total number of uncontracted configurations: 334216089
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 202.70065094
|
|
Core energy: -643.23901154
|
|
Zeroth-order valence energy: -13.59181523
|
|
Zeroth-order total energy: -454.13017582
|
|
First-order energy: -97.08647503
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05302450 -0.01590735 -551.23255820 -0.01590735 -0.66933607 0.53D-01 0.15D+00 0.69
|
|
2 1 1 1.20389275 -0.74498604 -551.96163688 -0.72907869 -0.00133941 0.12D-03 0.20D-03 2.75
|
|
3 1 1 1.21062545 -0.74781029 -551.96446114 -0.00282425 -0.00032046 0.11D-05 0.65D-06 4.83
|
|
4 1 1 1.21096721 -0.74791664 -551.96456749 -0.00010635 -0.00001535 0.83D-08 0.76D-08 6.91
|
|
5 1 1 1.21098531 -0.74792211 -551.96457295 -0.00000546 -0.00000207 0.13D-09 0.72D-10 8.99
|
|
6 1 1 1.21098680 -0.74792255 -551.96457339 -0.00000044 -0.00000017 0.16D-11 0.13D-11 11.08
|
|
7 1 1 1.21098693 -0.74792259 -551.96457343 -0.00000004 -0.00000002 0.31D-13 0.17D-13 13.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.21098693 -0.68462651 -551.90127735
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00412641 0.00193210
|
|
Space S -0.12260773 0.05408428
|
|
Space P -0.55789237 0.15497056
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 10.2% 10.4%
|
|
P 0.2% 69.0% 3.5%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 13.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00193210 gnorms= 0.05408428 gnormp= 0.15497056 gnorm= 1.21098693
|
|
ecorri= -0.00412641 ecorrs= -0.12260773 ecorrp= -0.55789237 ecorr= -0.74792259
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9549194
|
|
222222//2/2222\0 0.1391846
|
|
222222/20022222/ 0.1004309
|
|
222222/2022222/0 -0.0781011
|
|
222222//\022222/ 0.0737383
|
|
222222/22022220/ -0.0721327
|
|
222222/2002222/2 -0.0697122
|
|
222222/2/\22220/ -0.0694308
|
|
222222/2/\2222/0 0.0679980
|
|
222222/0222222/0 -0.0601754
|
|
222222/\2/2222/0 -0.0584774
|
|
222222//\02222/2 -0.0568385
|
|
222222//2/22220\ -0.0523949
|
|
222222/2\/2222/0 -0.0519410
|
|
|
|
|
|
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 0.00193210 -0.00412641 0.73890674
|
|
Singles 0.05408428 -0.12260773 -0.26788647
|
|
Pairs 0.15497056 -0.55789235 -1.21894286
|
|
Total 1.21098693 -0.68462648 -0.74792259
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -551.21665085
|
|
Nuclear energy 202.70065094
|
|
Kinetic energy 551.31027746
|
|
One electron energy -1153.36624991
|
|
Two electron energy 398.70102553
|
|
Virial quotient -1.00118680
|
|
Correlation energy -0.74792259
|
|
!RSPT2 STATE 1.4 Energy -551.964573433853
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.50827515
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.29182196
|
|
|
|
!RSPT expec <1.4|H|1.4> -551.861483000502
|
|
|
|
Correlation energy -0.78088332
|
|
!RSPT3 STATE 1.4 Energy -551.997534163248
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1908.41 500 700 610 900 950 970 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 * 253.73 59.44 46.04 59.12 49.96 7.95 31.10 0.01
|
|
REAL TIME * 266.71 SEC
|
|
DISK USED * 6.08 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -551.997534163248
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-551.99753416 -552.22193614 -552.00019430 -552.22233745 -551.21665085
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|