1648 lines
70 KiB
Plaintext
1648 lines
70 KiB
Plaintext
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Working directory : /state/partition1/1198743/molpro.oBrf6VhpxU/
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Global scratch directory : /state/partition1/1198743/molpro.oBrf6VhpxU/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198743/molpro.oBrf6VhpxU/
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id : irsamc
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Nodes nprocs
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compute-1-4.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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***,thioacetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sigma and
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memory,2000,m
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file,2,thioacet_sa3cas7_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.68476030
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C 0.00000000 2.38541696 2.20685096
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C 0.00000000 -2.38541696 2.20685096
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S 0.00000000 0.00000000 -2.39920303
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H 0.00000000 4.04609254 1.00090614
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H 0.00000000 -4.04609254 1.00090614
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H 1.65894780 2.42602225 3.43712000
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H -1.65894780 2.42602225 3.43712000
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H 1.65894780 -2.42602225 3.43712000
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H -1.65894780 -2.42602225 3.43712000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,13,4,6,1
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closed,9,2,5,1
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wf,40,1,0
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wf,40,3,0
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state,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,40,1,0}
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{RS3,shift=0.3
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wf,40,3,0}
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{RS3,shift=0.3
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wf,40,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 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 * thioacetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including
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64 bit serial version DATE: 09-Feb-22 TIME: 11:45:27
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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 thioacet_sa3cas7_avtz_b2.wfu assigned. Implementation=df Size= 20.06 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 = 40.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = 1.55715126 -0.15262471 1.19136665
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.27661758
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_HOMO = 6.30000000
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_EHOMO = -0.32880957
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_LUMO = 4.20000000
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_ELUMO = 0.07752706
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_ENERGY(1:3) = -514.70601004 -514.52952393 -514.50119645
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 153.01359058
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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 = 03-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 12:59:27
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -15.49722176 -15.49722176 -15.49722176
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 7.95381712 7.95381712 7.95381712
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = 0.50262456 -0.23529333 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -4.01394475
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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 20.06 500 610 700 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 * 0.19 0.02
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REAL TIME * 0.42 SEC
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DISK USED * 31.55 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 0.000000000 0.684760300
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2 C 6.00 0.000000000 2.385416960 2.206850960
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3 C 6.00 0.000000000 -2.385416960 2.206850960
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4 S 16.00 0.000000000 0.000000000 -2.399203030
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5 H 1.00 0.000000000 4.046092540 1.000906140
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6 H 1.00 0.000000000 -4.046092540 1.000906140
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7 H 1.00 1.658947800 2.426022250 3.437120000
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8 H 1.00 -1.658947800 2.426022250 3.437120000
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9 H 1.00 1.658947800 -2.426022250 3.437120000
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10 H 1.00 -1.658947800 -2.426022250 3.437120000
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Bond lengths in Bohr (Angstrom)
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1-2 2.829659706 1-3 2.829659706 1-4 3.083963330 2-5 2.052351405 2-7 2.065748897
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( 1.497391431) ( 1.497391431) ( 1.631963114) ( 1.086057592) ( 1.093147240)
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2- 8 2.065748897 3- 6 2.052351405 3- 9 2.065748897 3-10 2.065748897
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( 1.093147240) ( 1.086057592) ( 1.093147240) ( 1.093147240)
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Bond angles
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1-2-5 111.47250257 1-2-7 109.68955013 1-2-8 109.68955013 1-3-6 111.47250257
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1- 3- 9 109.68955013 1- 3-10 109.68955013 2- 1- 3 114.91760385 2- 1- 4 122.54119807
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3-1-4 122.54119807 5-2-7 109.51408728 5-2-8 109.51408728 6-3-9 109.51408728
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6- 3-10 109.51408728 7- 2- 8 106.84918407 9- 3-10 106.84918407
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NUCLEAR CHARGE: 40
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NUMBER OF PRIMITIVE AOS: 447
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NUMBER OF SYMMETRY AOS: 399
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NUMBER OF CONTRACTIONS: 326 ( 109A1 + 69B1 + 92B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 7 ( 4A1 + 1B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 153.01359058
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Eigenvalues of metric
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1 0.222E-04 0.395E-04 0.480E-04 0.798E-04 0.108E-03 0.124E-03 0.563E-03 0.598E-03
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2 0.786E-04 0.622E-03 0.736E-03 0.827E-03 0.119E-02 0.279E-02 0.378E-02 0.409E-02
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3 0.115E-04 0.232E-04 0.259E-04 0.108E-03 0.148E-03 0.342E-03 0.527E-03 0.763E-03
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4 0.583E-04 0.275E-03 0.572E-03 0.788E-03 0.178E-02 0.293E-02 0.433E-02 0.485E-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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2201.223 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 359679952. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31995315 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 453795560. AND WROTE 356287390. INTEGRALS IN 1025 RECORDS. CPU TIME: 10.98 SEC, REAL TIME: 17.01 SEC
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SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.84 SEC, REAL TIME: 18.43 SEC
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FILE SIZES: FILE 1: 2233.6 MBYTE, FILE 4: 4299.2 MBYTE, TOTAL: 6532.8 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 1775.80 500 700 610 900 950 970 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 20.06 500 610 700 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 * 53.30 53.10 0.02
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REAL TIME * 102.56 SEC
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DISK USED * 6.10 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: 17 ( 9 2 5 1 )
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Number of active orbitals: 7 ( 4 2 1 0 )
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Number of external orbitals: 302 ( 96 65 86 55 )
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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: 152 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 108 (304 determinants, 1225 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2124 ( 45 closed/active, 1479 closed/virtual, 0 active/active, 600 active/virtual )
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Total number of variables: 3053
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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 11 8 0 -514.57891014 -514.57891014 -0.00000000 0.00000063 0.00000001 0.00000000 0.28E-04 8.73
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-08)
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Final energy: -514.57891014
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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 4 1 s 1.00002
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2.1 2.00000 0.00000 1 1 s 1.00005
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3.1 2.00000 0.00000 2 1 s 1.00093
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4.1 2.00000 0.00000 4 2 s 0.99871
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5.1 2.00000 0.00000 4 1 pz 0.99673
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6.1 2.00000 0.00000 1 2 s 0.49450 2 2 s 0.64309 4 3 s 0.27036 7 1 s 0.30936
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7.1 2.00000 0.00000 2 2 s -0.29899 4 3 s 0.90297
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8.1 2.00000 0.00000 1 2 s -0.51406 1 1 pz -0.28313 2 2 s 0.29245 2 1 py 0.51214
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5 1 s 0.43924 7 1 s 0.39501
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9.1 2.00000 0.00000 2 1 pz 0.61201 2 1 py -0.25683 5 1 s -0.62207 5 3 s 0.28674
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7 1 s 0.53094
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10.1 1.00000 0.00000 1 2 s 0.40279 1 1 pz -0.58104 1 3 pz 0.29679 4 2 pz 0.72643
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11.1 1.00000 0.00000 1 4 s -0.44016 1 5 s -1.66321 1 3 pz 0.75312 1 4 pz 0.70266
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2 4 s -1.23750 2 5 s -1.46648 2 3 pz -0.40630 2 4 pz -0.74431
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4 5 s 0.50773 4 6 s 1.69451 4 4 pz 0.55284 4 5 pz 0.77360
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5 4 s -0.79802 7 3 s 1.02630 7 4 s 1.67435
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12.1 1.00000 0.00000 1 4 s -0.28444 1 5 s -2.29489 1 3 pz 1.69274 1 4 pz 2.03927
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1 3 d0 -0.47833 2 4 s -0.74134 2 5 s -0.67567 2 3 py 0.91899
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2 4 pz -0.40071 2 4 py 0.92127 4 5 s 1.47847 4 6 s 4.44032
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4 4 pz 1.23336 4 5 pz 1.34082 4 3 d0 0.30235 5 3 s -1.42269
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5 4 s -1.82389 5 3 py 0.27446 7 3 s 0.67373 7 4 s 0.56235
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13.1 1.00000 0.00000 1 2 s -0.79867 1 4 s -0.49111 1 1 pz 1.00807 1 3 pz -0.27997
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4 3 s 0.43956 4 5 s 0.42962 4 2 pz 1.44197
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1.2 2.00000 0.00000 4 1 px 0.99802
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2.2 2.00000 0.00000 2 1 px 0.64844 7 1 s 0.80518 7 3 s -0.44524
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3.2 1.00000 0.00000 1 1 px 0.45278 4 2 px 0.80221
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4.2 1.00000 0.00000 1 1 px 0.88548 4 2 px -0.88914 7 1 s -0.25406
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1.3 2.00000 0.00000 2 1 s 1.00027
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2.3 2.00000 0.00000 4 1 py 0.99659
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3.3 2.00000 0.00000 1 1 py 0.28509 2 2 s 0.80257 5 1 s 0.36321 7 1 s 0.46169
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4.3 2.00000 0.00000 1 1 py -0.48806 2 4 s 0.33917 2 1 pz 0.61143 7 1 s 0.58933
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7 3 s -0.31702
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5.3 2.00000 0.00000 1 1 py -0.41151 2 4 s 0.35906 2 1 py 0.65892 5 1 s 0.72424
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5 3 s -0.34352
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6.3 1.00000 0.00000 4 2 py 0.98964
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1.4 2.00000 0.00000 2 1 px 0.68773 7 1 s 0.85307 7 3 s -0.37774
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CI Coefficients of symmetry 1
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=============================
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2000 20 2 0.96941039
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2000 02 2 -0.16252847
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2000 ba 2 -0.07791386
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2000 ab 2 0.07791386
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0002 20 2 -0.07121074
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b00a ab 2 -0.06335715
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a00b ba 2 -0.06335715
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Energy: -514.70601018
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CI Coefficients of symmetry 3
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=============================
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2b00 20 a -0.45424649 0.51799199
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2a00 20 b 0.45424649 -0.51799199
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20a0 20 b -0.51792861 -0.45454685
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20b0 20 a 0.51792861 0.45454685
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20b0 02 a -0.07684802 -0.07158273
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20a0 02 b 0.07684802 0.07158273
|
|
2b00 02 a 0.05913922 -0.06982733
|
|
2a00 02 b -0.05913922 0.06982733
|
|
|
|
Energy: -514.52952386 -514.50119639
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -514.706010182531
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.48054195
|
|
One electron energy -1012.74290218
|
|
Two electron energy 345.02330142
|
|
Virial ratio 1.99849746
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.55714383
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.95760561
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -514.529523855150
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.02486152
|
|
One electron energy -1005.31240487
|
|
Two electron energy 337.76929044
|
|
Virial ratio 2.00098179
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.15261413
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.38788102
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -514.501196385057
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 513.97094620
|
|
One electron energy -1004.45407718
|
|
Two electron energy 336.93929022
|
|
Virial ratio 2.00103167
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.19159229
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.02852714
|
|
|
|
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> 1.557143829203 au = 3.957605613426 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.152614129506 au = -0.387881019271 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> 1.191592291414 au = 3.028527136013 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.502625080579 au = -1.277461852299 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> -0.235283047772 au = -0.597990688556 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -92.06221 4 1 s 1.00002
|
|
2.1 2.00000 -11.37494 1 1 s 1.00005
|
|
3.1 2.00000 -11.28206 2 1 s 1.00093
|
|
4.1 2.00000 -9.06317 4 2 s 0.99871
|
|
5.1 2.00000 -6.74182 4 1 pz 0.99673
|
|
6.1 2.00000 -1.13176 1 2 s 0.49450 2 2 s 0.64309 4 3 s 0.27036 7 1 s 0.30936
|
|
7.1 2.00000 -0.97060 2 2 s -0.29899 4 3 s 0.90297
|
|
8.1 2.00000 -0.75683 1 2 s -0.51406 1 1 pz -0.28313 2 2 s 0.29245 2 1 py 0.51214
|
|
5 1 s 0.43924 7 1 s 0.39501
|
|
9.1 2.00000 -0.63149 2 1 pz 0.61201 2 1 py -0.25683 5 1 s -0.62207 5 3 s 0.28674
|
|
7 1 s 0.53094
|
|
10.1 1.97220 -0.71452 1 2 s 0.40226 1 1 pz -0.58047 1 3 pz 0.29250 4 2 pz 0.72745
|
|
11.1 0.33354 0.00716 1 3 pz -0.44400 1 4 pz -0.69836 2 4 s -0.52137 2 5 s -0.74241
|
|
2 3 pz -0.28680 2 3 py -0.38455 2 4 pz -0.34150 2 4 py -0.45189
|
|
4 5 s -0.51247 4 6 s -1.39398 4 4 pz -0.32214 5 3 s 0.80025
|
|
5 4 s 0.49033 7 3 s 0.39579 7 4 s 0.97639
|
|
12.1 0.33344 0.03189 1 4 s -0.48508 1 5 s -2.83092 1 3 pz 1.80404 1 4 pz 2.04294
|
|
1 3 d0 -0.42918 2 4 s -1.34800 2 5 s -1.43712 2 3 pz -0.29320
|
|
2 3 py 0.86625 2 4 pz -0.77543 2 4 py 0.81678 4 5 s 1.46941
|
|
4 6 s 4.54253 4 4 pz 1.31283 4 5 pz 1.53442 4 3 d0 0.31993
|
|
5 3 s -1.18149 5 4 s -1.93260 7 3 s 1.16354 7 4 s 1.47636
|
|
13.1 0.02693 0.44015 1 2 s -0.80004 1 4 s -0.50235 1 1 pz 1.01058 4 3 s 0.44090
|
|
4 5 s 0.45425 4 2 pz 1.44267
|
|
1.2 2.00000 -6.74139 4 1 px 0.99802
|
|
2.2 2.00000 -0.63981 2 1 px 0.64844 7 1 s 0.80518 7 3 s -0.44524
|
|
3.2 1.92908 -0.47974 1 1 px 0.42828 4 2 px 0.82633
|
|
4.2 0.07184 0.06630 1 1 px 0.89759 4 2 px -0.86676 7 1 s -0.25723
|
|
1.3 2.00000 -11.28208 2 1 s 1.00027
|
|
2.3 2.00000 -6.74159 4 1 py 0.99659
|
|
3.3 2.00000 -1.00946 1 1 py 0.28509 2 2 s 0.80257 5 1 s 0.36321 7 1 s 0.46169
|
|
4.3 2.00000 -0.65269 1 1 py -0.48806 2 4 s 0.33917 2 1 pz 0.61143 7 1 s 0.58933
|
|
7 3 s -0.31702
|
|
5.3 2.00000 -0.56988 1 1 py -0.41151 2 4 s 0.35906 2 1 py 0.65892 5 1 s 0.72424
|
|
5 3 s -0.34352
|
|
6.3 1.33297 -0.32445 4 2 py 0.98964
|
|
1.4 2.00000 -0.59526 2 1 px 0.68773 7 1 s 0.85307 7 3 s -0.37774
|
|
|
|
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
|
|
=============================
|
|
|
|
2000 20 2 0.96416986
|
|
2000 02 2 -0.15737386
|
|
2000 ba 2 -0.10893428
|
|
2000 ab 2 0.10893428
|
|
0002 20 2 -0.07107601
|
|
b00a ab 2 -0.06275605
|
|
a00b ba 2 -0.06275605
|
|
|
|
Energy: -514.70601018
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a00 20 b -0.67786505 -0.13020705
|
|
2b00 20 a 0.67786505 0.13020705
|
|
20b0 20 a -0.12856622 0.67719211
|
|
20a0 20 b 0.12856622 -0.67719211
|
|
20a0 02 b -0.02358652 0.09968388
|
|
20b0 02 a 0.02358652 -0.09968388
|
|
2a00 02 b 0.09506141 0.01221096
|
|
2b00 02 a -0.09506141 -0.01221096
|
|
0b02 20 a -0.05122116 -0.00985564
|
|
0a02 20 b 0.05122116 0.00985564
|
|
00b2 20 a 0.00970757 -0.05113098
|
|
00a2 20 b -0.00970757 0.05113098
|
|
|
|
Energy: -514.52952386 -514.50119639
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 67.93 14.63 53.10 0.02
|
|
REAL TIME * 118.61 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 19959 conf 50764 CSFs
|
|
N-1 el internal: 18284 conf 69520 CSFs
|
|
N-2 el internal: 7910 conf 38656 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.29 sec, npass= 1 Memory used: 4.02 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.70601018
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 69520
|
|
|
|
Number of internal configurations: 12998
|
|
Number of singly external configurations: 5341756
|
|
Number of doubly external configurations: 2941716
|
|
Total number of contracted configurations: 8296470
|
|
Total number of uncontracted configurations: 450625698
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.14D+00 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -14.90080599
|
|
Zeroth-order total energy: -436.78581982
|
|
First-order energy: -77.92019037
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.24 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.04316551 -0.01294965 -514.71895984 -0.01294965 -0.61227121 0.43D-01 0.15D+00 8.57
|
|
2 1 1 1.18958580 -0.65586158 -515.36187176 -0.64291192 0.00214297 0.98D-03 0.87D-03 14.81
|
|
3 1 1 1.18184625 -0.65699748 -515.36300766 -0.00113590 -0.00207290 0.49D-04 0.20D-04 21.03
|
|
4 1 1 1.18275051 -0.65737253 -515.36338271 -0.00037505 0.00023064 0.25D-05 0.10D-05 27.26
|
|
5 1 1 1.18270429 -0.65736337 -515.36337355 0.00000916 -0.00007715 0.16D-06 0.52D-07 33.47
|
|
6 1 1 1.18272050 -0.65736846 -515.36337864 -0.00000509 0.00001222 0.10D-07 0.33D-08 39.67
|
|
7 1 1 1.18271977 -0.65736825 -515.36337843 0.00000021 -0.00000374 0.72D-09 0.22D-09 45.87
|
|
8 1 1 1.18272034 -0.65736843 -515.36337861 -0.00000018 0.00000071 0.54D-10 0.15D-10 52.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.18272034 -0.60255232 -515.30856251
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00537329 0.00309174
|
|
Space S -0.08825417 0.03957767
|
|
Space P -0.50892487 0.14005093
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 11.2% 8.0%
|
|
P 0.2% 60.2% 2.2%
|
|
|
|
Initialization: 12.0%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 52.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00309174 gnorms= 0.03957767 gnormp= 0.14005093 gnorm= 1.18272034
|
|
ecorri= -0.00537329 ecorrs= -0.08825417 ecorrp= -0.50892487 ecorr= -0.65736843
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222200022022222 0.9641699
|
|
2222200020222222 -0.1573738
|
|
222220002/\22222 0.1540564
|
|
2222/00\2/\22222 0.1065852
|
|
2222000222022222 -0.0710760
|
|
|
|
|
|
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 0.00309174 -0.00537327 0.64564390
|
|
Singles 0.03957767 -0.08825400 -0.19256568
|
|
Pairs 0.14005093 -0.50892476 -1.11044665
|
|
Total 1.18272034 -0.60255203 -0.65736843
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.70601018
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.23109797
|
|
One electron energy -1011.11365884
|
|
Two electron energy 342.73668965
|
|
Virial quotient -1.00025674
|
|
Correlation energy -0.65736843
|
|
!RSPT2 STATE 1.1 Energy -515.363378608450
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.31380428
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.33913869
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.291974172990
|
|
|
|
Correlation energy -0.69303136
|
|
!RSPT3 STATE 1.1 Energy -515.399041538775
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 270.36 202.43 14.63 53.10 0.02
|
|
REAL TIME * 326.47 SEC
|
|
DISK USED * 6.10 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: 3 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.52952386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -17.33190114
|
|
Zeroth-order total energy: -439.21691496
|
|
First-order energy: -75.31260890
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.19 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03859703 -0.01157911 -514.54110296 -0.01157911 -0.56508453 0.39D-01 0.13D+00 2.57
|
|
2 1 1 1.17537669 -0.62927780 -515.15880165 -0.61769869 -0.00219049 0.42D-03 0.22D-03 7.86
|
|
3 1 1 1.17946021 -0.63226701 -515.16179087 -0.00298922 -0.00113535 0.14D-04 0.35D-05 13.14
|
|
4 1 1 1.17983098 -0.63242408 -515.16194794 -0.00015707 -0.00006809 0.50D-06 0.18D-06 18.42
|
|
5 1 1 1.17989715 -0.63244580 -515.16196966 -0.00002172 -0.00003109 0.26D-07 0.80D-08 23.67
|
|
6 1 1 1.17990841 -0.63244923 -515.16197309 -0.00000343 -0.00000322 0.14D-08 0.51D-09 28.92
|
|
7 1 1 1.17991115 -0.63245007 -515.16197393 -0.00000084 -0.00000120 0.89D-10 0.32D-10 34.16
|
|
8 1 1 1.17991171 -0.63245023 -515.16197408 -0.00000015 -0.00000017 0.60D-11 0.23D-11 39.39
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17991171 -0.57847671 -515.10800057
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00648705 0.00401893
|
|
Space S -0.09032409 0.04142384
|
|
Space P -0.48166557 0.13446893
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 12.2% 9.6%
|
|
P 0.2% 66.6% 2.7%
|
|
|
|
Initialization: 1.2%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 39.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00401893 gnorms= 0.04142384 gnormp= 0.13446893 gnorm= 1.17991171
|
|
ecorri= -0.00648705 ecorrs= -0.09032409 ecorrp= -0.48166557 ecorr= -0.63245023
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/00220222\2 0.9586460
|
|
222220/0220222\2 -0.1818195
|
|
22222/00202222\2 -0.1344370
|
|
2222//0\2/\222\2 -0.0746904
|
|
22220/02220222\2 -0.0724374
|
|
2222//0\2\/222\2 0.0581227
|
|
22222/002/\222\2 -0.0558616
|
|
22222/002\/222\2 -0.0548434
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00401893 -0.00648703 0.61826550
|
|
Singles 0.04142384 -0.09032402 -0.19750309
|
|
Pairs 0.13446893 -0.48166554 -1.05321263
|
|
Total 1.17991171 -0.57847660 -0.63245023
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.52952386
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.60712998
|
|
One electron energy -1005.61305865
|
|
Two electron energy 337.43749399
|
|
Virial quotient -1.00107819
|
|
Correlation energy -0.63245023
|
|
!RSPT2 STATE 1.3 Energy -515.161974080391
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.01331514
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.03384150
|
|
|
|
!RSPT expec <1.3|H|1.3> -515.091863402578
|
|
|
|
Correlation energy -0.66351106
|
|
!RSPT3 STATE 1.3 Energy -515.193034913744
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 435.59 165.23 202.43 14.63 53.10 0.02
|
|
REAL TIME * 495.88 SEC
|
|
DISK USED * 6.10 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -514.50119639
|
|
1 -514.52952386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -17.78661497
|
|
Zeroth-order total energy: -439.67162879
|
|
First-order energy: -74.82956759
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 2 1.03911541 -0.01173462 -514.51293101 -0.01173462 -0.55912220 0.39D-01 0.13D+00 3.75
|
|
2 1 2 1.17188330 -0.62355033 -515.12474671 -0.61181570 -0.00223220 0.44D-03 0.22D-03 9.02
|
|
3 1 2 1.17663915 -0.62678282 -515.12797921 -0.00323250 -0.00114547 0.15D-04 0.37D-05 14.28
|
|
4 1 2 1.17704147 -0.62695175 -515.12814814 -0.00016893 -0.00007312 0.58D-06 0.21D-06 19.54
|
|
5 1 2 1.17711307 -0.62697532 -515.12817170 -0.00002356 -0.00003239 0.34D-07 0.10D-07 24.79
|
|
6 1 2 1.17712607 -0.62697929 -515.12817568 -0.00000397 -0.00000365 0.20D-08 0.76D-09 30.04
|
|
7 1 2 1.17712930 -0.62698028 -515.12817667 -0.00000099 -0.00000131 0.15D-09 0.52D-10 35.28
|
|
8 1 2 1.17713002 -0.62698048 -515.12817687 -0.00000020 -0.00000021 0.11D-10 0.46D-11 40.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.17713002 -0.57384148 -515.07503786
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00667896 0.00417814
|
|
Space S -0.09124826 0.04205095
|
|
Space P -0.47591426 0.13090092
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 11.8% 9.3%
|
|
P 0.2% 64.7% 2.8%
|
|
|
|
Initialization: 1.2%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 40.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00417814 gnorms= 0.04205095 gnormp= 0.13090092 gnorm= 1.17713002
|
|
ecorri= -0.00667896 ecorrs= -0.09124826 ecorrp= -0.47591426 ecorr= -0.62698048
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/0220222\2 0.9576943
|
|
22222/00220222\2 0.1841406
|
|
222220/0202222\2 -0.1409743
|
|
2222/0/\2/\222\2 -0.0759287
|
|
222200/2220222\2 -0.0723101
|
|
222220/02\/222\2 -0.0681798
|
|
2222/0/\2\/222\2 0.0581294
|
|
2222/0\/2/\222\2 -0.0504353
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00417814 -0.00667894 0.61238545
|
|
Singles 0.04205095 -0.09124818 -0.19939601
|
|
Pairs 0.13090092 -0.47591422 -1.03996992
|
|
Total 1.17713002 -0.57384134 -0.62698048
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.50119639
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.58815096
|
|
One electron energy -1004.85288818
|
|
Two electron energy 336.71112074
|
|
Virial quotient -1.00104943
|
|
Correlation energy -0.62698048
|
|
!RSPT2 STATE 2.3 Energy -515.128176866023
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.27040333
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.22883170
|
|
|
|
!RSPT expec <2.3|H|2.3> -515.061231799622
|
|
|
|
Correlation energy -0.65923455
|
|
!RSPT3 STATE 2.3 Energy -515.160430935300
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 601.96 166.36 165.23 202.43 14.63 53.10 0.02
|
|
REAL TIME * 665.80 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 19959 conf 50764 CSFs
|
|
N-1 el internal: 18284 conf 69520 CSFs
|
|
N-2 el internal: 7910 conf 38656 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
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 -514.70601018
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 69520
|
|
|
|
Number of internal configurations: 12998
|
|
Number of singly external configurations: 5341756
|
|
Number of doubly external configurations: 2941716
|
|
Total number of contracted configurations: 8296470
|
|
Total number of uncontracted configurations: 450625698
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.14D+00 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -8.95716746
|
|
Zeroth-order total energy: -430.84218129
|
|
First-order energy: -83.86382890
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.24 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.03754959 -0.01126488 -514.71727506 -0.01126488 -0.60784874 0.38D-01 0.15D+00 2.88
|
|
2 1 1 1.18473680 -0.65093597 -515.35694615 -0.63967109 0.00154915 0.67D-03 0.78D-03 9.12
|
|
3 1 1 1.17691075 -0.65172537 -515.35773556 -0.00078941 -0.00181175 0.29D-04 0.15D-04 15.35
|
|
4 1 1 1.17782253 -0.65208142 -515.35809160 -0.00035604 0.00017241 0.11D-05 0.64D-06 21.58
|
|
5 1 1 1.17777731 -0.65207109 -515.35808128 0.00001032 -0.00006010 0.61D-07 0.27D-07 27.79
|
|
6 1 1 1.17779235 -0.65207573 -515.35808591 -0.00000464 0.00000807 0.33D-08 0.15D-08 33.99
|
|
7 1 1 1.17779195 -0.65207562 -515.35808580 0.00000011 -0.00000257 0.20D-09 0.85D-10 40.20
|
|
8 1 1 1.17779238 -0.65207575 -515.35808593 -0.00000013 0.00000041 0.13D-10 0.53D-11 46.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17779238 -0.59873803 -515.30474822
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00500226 0.00256949
|
|
Space S -0.08519699 0.03548341
|
|
Space P -0.50853878 0.13973948
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 12.6% 9.0%
|
|
P 0.2% 67.6% 2.4%
|
|
|
|
Initialization: 1.3%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 46.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00256949 gnorms= 0.03548341 gnormp= 0.13973948 gnorm= 1.17779238
|
|
ecorri= -0.00500226 ecorrs= -0.08519699 ecorrp= -0.50853878 ecorr= -0.65207575
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222200022022222 0.9641699
|
|
2222200020222222 -0.1573738
|
|
222220002/\22222 0.1540564
|
|
2222/00\2/\22222 0.1065852
|
|
2222000222022222 -0.0710760
|
|
|
|
|
|
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 0.00256949 -0.00500225 0.64117981
|
|
Singles 0.03548341 -0.08519690 -0.18557318
|
|
Pairs 0.13973948 -0.50853871 -1.10768238
|
|
Total 1.17779238 -0.59873786 -0.65207575
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.70601018
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.31478336
|
|
One electron energy -1011.34087933
|
|
Two electron energy 342.96920282
|
|
Virial quotient -1.00008403
|
|
Correlation energy -0.65207575
|
|
!RSPT2 STATE 1.1 Energy -515.358085932691
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.35612467
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.44669934
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.293233554792
|
|
|
|
Correlation energy -0.69162715
|
|
!RSPT3 STATE 1.1 Energy -515.397637329394
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 798.92 196.95 166.36 165.23 202.43 14.63 53.10 0.02
|
|
REAL TIME * 867.07 SEC
|
|
DISK USED * 6.10 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: 3 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.52952386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -11.63412985
|
|
Zeroth-order total energy: -433.51914367
|
|
First-order energy: -81.01038018
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03394166 -0.01018250 -514.53970635 -0.01018250 -0.55865240 0.34D-01 0.13D+00 2.58
|
|
2 1 1 1.16742239 -0.61980560 -515.14932946 -0.60962310 -0.00200843 0.33D-03 0.20D-03 7.85
|
|
3 1 1 1.17108212 -0.62249871 -515.15202257 -0.00269311 -0.00102953 0.10D-04 0.29D-05 13.11
|
|
4 1 1 1.17139704 -0.62263191 -515.15215576 -0.00013319 -0.00005724 0.33D-06 0.13D-06 18.38
|
|
5 1 1 1.17144910 -0.62264898 -515.15217283 -0.00001707 -0.00002626 0.16D-07 0.52D-08 23.62
|
|
6 1 1 1.17145753 -0.62265154 -515.15217540 -0.00000256 -0.00000251 0.78D-09 0.28D-09 28.87
|
|
7 1 1 1.17145944 -0.62265213 -515.15217599 -0.00000059 -0.00000093 0.44D-10 0.16D-10 34.11
|
|
8 1 1 1.17145982 -0.62265223 -515.15217608 -0.00000010 -0.00000012 0.27D-11 0.97D-12 39.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17145982 -0.57121428 -515.10073814
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00604854 0.00334733
|
|
Space S -0.08621097 0.03633719
|
|
Space P -0.47895477 0.13177529
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.0%
|
|
S 12.2% 9.6%
|
|
P 0.2% 66.6% 2.7%
|
|
|
|
Initialization: 1.2%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 39.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00334733 gnorms= 0.03633719 gnormp= 0.13177529 gnorm= 1.17145982
|
|
ecorri= -0.00604854 ecorrs= -0.08621097 ecorrp= -0.47895477 ecorr= -0.62265223
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/00220222\2 0.9586460
|
|
222220/0220222\2 -0.1818195
|
|
22222/00202222\2 -0.1344370
|
|
2222//0\2/\222\2 -0.0746904
|
|
22220/02220222\2 -0.0724374
|
|
2222//0\2\/222\2 0.0581227
|
|
22222/002/\222\2 -0.0558616
|
|
22222/002\/222\2 -0.0548434
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00334733 -0.00604852 0.60946573
|
|
Singles 0.03633719 -0.08621092 -0.18794852
|
|
Pairs 0.13177529 -0.47895475 -1.04416944
|
|
Total 1.17145982 -0.57121420 -0.62265223
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.52952386
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.56169328
|
|
One electron energy -1005.50810371
|
|
Two electron energy 337.34233705
|
|
Virial quotient -1.00114755
|
|
Correlation energy -0.62265223
|
|
!RSPT2 STATE 1.3 Energy -515.152176084733
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.03502603
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.08902147
|
|
|
|
!RSPT expec <1.3|H|1.3> -515.093691049637
|
|
|
|
Correlation energy -0.66089923
|
|
!RSPT3 STATE 1.3 Energy -515.190423081621
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 964.10 165.17 196.95 166.36 165.23 202.43 14.63 53.10 0.02
|
|
REAL TIME * 1036.00 SEC
|
|
DISK USED * 6.10 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 68 conf 108 CSFs
|
|
N elec internal: 15909 conf 42259 CSFs
|
|
N-1 el internal: 12884 conf 57928 CSFs
|
|
N-2 el internal: 4622 conf 35182 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 7 ( 4 2 1 0 )
|
|
Number of external orbitals: 302 ( 96 65 86 55 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -514.50119639
|
|
1 -514.52952386
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 57928
|
|
|
|
Number of internal configurations: 10576
|
|
Number of singly external configurations: 4423784
|
|
Number of doubly external configurations: 2941414
|
|
Total number of contracted configurations: 7375774
|
|
Total number of uncontracted configurations: 409554386
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89860440
|
|
Zeroth-order valence energy: -12.08974243
|
|
Zeroth-order total energy: -433.97475625
|
|
First-order energy: -80.52644014
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.19 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 791540 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 2 1.03436081 -0.01030824 -514.51150463 -0.01030824 -0.55309746 0.34D-01 0.13D+00 3.76
|
|
2 1 2 1.16430179 -0.61458115 -515.11577754 -0.60427291 -0.00202881 0.34D-03 0.20D-03 9.03
|
|
3 1 2 1.16866686 -0.61751921 -515.11871559 -0.00293805 -0.00103395 0.11D-04 0.30D-05 14.29
|
|
4 1 2 1.16900627 -0.61766099 -515.11885737 -0.00014178 -0.00005991 0.36D-06 0.14D-06 19.55
|
|
5 1 2 1.16906126 -0.61767903 -515.11887542 -0.00001805 -0.00002691 0.18D-07 0.61D-08 24.80
|
|
6 1 2 1.16907050 -0.61768185 -515.11887823 -0.00000281 -0.00000272 0.96D-09 0.37D-09 30.05
|
|
7 1 2 1.16907262 -0.61768250 -515.11887888 -0.00000065 -0.00000098 0.59D-10 0.22D-10 35.29
|
|
8 1 2 1.16907306 -0.61768262 -515.11887900 -0.00000012 -0.00000014 0.39D-11 0.15D-11 40.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.16907306 -0.56696070 -515.06815708
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00621058 0.00345732
|
|
Space S -0.08706909 0.03680388
|
|
Space P -0.47368103 0.12881186
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 11.9% 9.3%
|
|
P 0.2% 64.6% 2.6%
|
|
|
|
Initialization: 1.2%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 40.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00345732 gnorms= 0.03680388 gnormp= 0.12881186 gnorm= 1.16907306
|
|
ecorri= -0.00621058 ecorrs= -0.08706909 ecorrp= -0.47368103 ecorr= -0.61768262
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/0220222\2 0.9576943
|
|
22222/00220222\2 0.1841406
|
|
222220/0202222\2 -0.1409743
|
|
2222/0/\2/\222\2 -0.0759287
|
|
222200/2220222\2 -0.0723101
|
|
222220/02\/222\2 -0.0681798
|
|
2222/0/\2\/222\2 0.0581294
|
|
2222/0\/2/\222\2 -0.0504353
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00345732 -0.00621056 0.60415014
|
|
Singles 0.03680388 -0.08706904 -0.18971702
|
|
Pairs 0.12881186 -0.47368100 -1.03211574
|
|
Total 1.16907306 -0.56696060 -0.61768262
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.50119639
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.53584948
|
|
One electron energy -1004.72917805
|
|
Two electron energy 336.59670848
|
|
Virial quotient -1.00113312
|
|
Correlation energy -0.61768262
|
|
!RSPT2 STATE 2.3 Energy -515.118879000334
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.27573623
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.24238569
|
|
|
|
!RSPT expec <2.3|H|2.3> -515.062881646608
|
|
|
|
Correlation energy -0.65665114
|
|
!RSPT3 STATE 2.3 Energy -515.157847521727
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1130.51 166.41 165.17 196.95 166.36 165.23 202.43 14.63 53.10 0.02
|
|
REAL TIME * 1206.02 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -515.157847521727
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-515.15784752 -515.19042308 -515.39763733 -515.16043094 -515.19303491 -515.39904154 -514.50119639
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|