1221 lines
51 KiB
Plaintext
1221 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198738/molpro.9R09B08Wj0/
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Global scratch directory : /state/partition1/1198738/molpro.9R09B08Wj0/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198738/molpro.9R09B08Wj0/
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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= 0.01 sec
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***,thioacetone, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including s
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memory,2000,m
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file,2,thioacet_sa2cas5_avtz_3a2.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,11,4,6,1
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closed,9,2,5,1
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wf,40,1,0
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wf,40,4,2
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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,40,1,0}
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{RS3,shift=0.3
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wf,40,4,2}
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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,40,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation i
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64 bit serial version DATE: 09-Feb-22 TIME: 11:32:35
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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_sa2cas5_avtz_3a2.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 1.06329732 0.46563761
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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(1:2) = -514.71851255 -514.62602903
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -15.84703943 -15.84703943
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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) = 7.95381712 7.95381712
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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 20.06 500 610 700 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 * 0.41 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: 11.01 SEC, REAL TIME: 15.23 SEC
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SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.80 SEC, REAL TIME: 16.44 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 * 53.38 53.18 0.02
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REAL TIME * 109.57 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: 5 ( 2 2 1 0 )
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Number of external orbitals: 304 ( 98 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: 18 (28 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 12 (14 determinants, 50 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: 1936 ( 27 closed/active, 1497 closed/virtual, 0 active/active, 412 active/virtual )
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Total number of variables: 1978
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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 -514.67227079 -514.67227079 -0.00000000 0.00000015 0.00000000 0.00000000 0.45E-06 6.48
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.42E-10)
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Final energy: -514.67227079
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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 1.00003
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2.1 2.00000 0.00000 1 1 s 0.99980
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3.1 2.00000 0.00000 2 1 s 1.00083
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4.1 2.00000 0.00000 4 2 s 0.99834
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5.1 2.00000 0.00000 4 1 pz 0.99635
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6.1 2.00000 0.00000 1 2 s 0.45803 2 2 s 0.67527 7 1 s 0.34250
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7.1 2.00000 0.00000 2 2 s -0.26216 4 3 s 0.88297
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8.1 2.00000 0.00000 1 2 s -0.50253 1 1 pz -0.27852 2 1 py 0.53062 5 1 s 0.44259
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7 1 s 0.36161
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9.1 2.00000 0.00000 2 1 pz 0.60923 5 1 s -0.61899 5 3 s 0.27123 7 1 s 0.53795
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10.1 1.00000 0.00000 1 2 s 0.40206 1 1 pz -0.56320 1 3 pz 0.28095 4 2 pz 0.71417
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11.1 1.00000 0.00000 1 2 s -0.82914 1 4 s -0.58370 1 5 s -0.31625 1 1 pz 1.00281
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4 3 s 0.46796 4 5 s 0.46288 4 6 s 0.44332 4 2 pz 1.40241
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1.2 2.00000 0.00000 4 1 px 0.99818
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2.2 2.00000 0.00000 2 1 px 0.63917 7 1 s 0.82088 7 3 s -0.42042
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3.2 1.00000 0.00000 1 1 px 0.44645 4 2 px 0.77372
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4.2 1.00000 0.00000 1 1 px 0.82523 4 2 px -0.61158 7 1 s -0.28950
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1.3 2.00000 0.00000 2 1 s 1.00031
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2.3 2.00000 0.00000 4 1 py 0.99679
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3.3 2.00000 0.00000 1 1 py 0.25051 2 2 s 0.80243 5 1 s 0.37213 7 1 s 0.47742
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4.3 2.00000 0.00000 1 1 py -0.41119 2 4 s 0.25824 2 1 pz 0.63948 5 1 s -0.30562
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7 1 s 0.60187 7 3 s -0.29866
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5.3 2.00000 0.00000 1 1 py -0.45240 2 4 s 0.38363 2 1 py 0.68049 5 1 s 0.68228
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5 3 s -0.31166
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6.3 1.00000 0.00000 4 2 py 0.95483
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1.4 2.00000 0.00000 2 1 px 0.67566 7 1 s 0.85883 7 3 s -0.33256
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CI Coefficients of symmetry 1
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=============================
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20 20 2 0.96122532
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20 02 2 -0.17599148
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20 ab 2 0.10957139
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20 ba 2 -0.10957139
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02 20 2 -0.07201550
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ba ab 2 -0.05977485
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ab ba 2 -0.05977485
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Energy: -514.71851255
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CI Coefficients of symmetry 4
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=============================
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20 2a a 0.97708470
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20 a2 a 0.17237545
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02 2a a -0.07831960
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ba a2 a 0.05347039
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Energy: -514.62602903
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -514.718512549904
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Nuclear energy 153.01359058
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Kinetic energy 514.68793244
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One electron energy -1010.75507575
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Two electron energy 343.02297262
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Virial ratio 2.00005941
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.06329696
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Dipole moment /Debye 0.00000000 0.00000000 2.70245428
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -514.626029030267
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Nuclear energy 153.01359058
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Kinetic energy 514.73239278
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One electron energy -1010.38069484
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Two electron energy 342.74107523
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Virial ratio 1.99979336
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!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.46563720
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Dipole moment /Debye 0.00000000 0.00000000 1.18345419
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> 1.063296955438 au = 2.702454276002 Debye
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!MCSCF expec <1.4|DMZ|1.4> 0.465637198806 au = 1.183454191741 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -91.95403 4 1 s 1.00003
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2.1 2.00000 -11.25766 1 1 s 0.99980
|
|
3.1 2.00000 -11.23177 2 1 s 1.00083
|
|
4.1 2.00000 -8.95685 4 2 s 0.99834
|
|
5.1 2.00000 -6.63675 4 1 pz 0.99635
|
|
6.1 2.00000 -1.06238 1 2 s 0.45803 2 2 s 0.67527 7 1 s 0.34250
|
|
7.1 2.00000 -0.88473 2 2 s -0.26216 4 3 s 0.88297
|
|
8.1 2.00000 -0.69615 1 2 s -0.50253 1 1 pz -0.27852 2 1 py 0.53062 5 1 s 0.44259
|
|
7 1 s 0.36161
|
|
9.1 2.00000 -0.58149 2 1 pz 0.60923 5 1 s -0.61899 5 3 s 0.27123 7 1 s 0.53795
|
|
10.1 1.97579 -0.62490 1 2 s 0.40146 1 1 pz -0.56248 1 3 pz 0.28082 4 2 pz 0.71518
|
|
11.1 0.02491 0.51716 1 2 s -0.82943 1 4 s -0.58371 1 5 s -0.31614 1 1 pz 1.00321
|
|
4 3 s 0.46796 4 5 s 0.46289 4 6 s 0.44328 4 2 pz 1.40189
|
|
1.2 2.00000 -6.63581 4 1 px 0.99818
|
|
2.2 2.00000 -0.58826 2 1 px 0.63917 7 1 s 0.82088 7 3 s -0.42042
|
|
3.2 1.93178 -0.40667 1 1 px 0.43381 4 2 px 0.78296
|
|
4.2 0.56819 0.00877 1 1 px 0.83194 4 2 px -0.59971 7 1 s -0.29103
|
|
1.3 2.00000 -11.23179 2 1 s 1.00031
|
|
2.3 2.00000 -6.63610 4 1 py 0.99679
|
|
3.3 2.00000 -0.95372 1 1 py 0.25051 2 2 s 0.80243 5 1 s 0.37213 7 1 s 0.47742
|
|
4.3 2.00000 -0.59116 1 1 py -0.41119 2 4 s 0.25824 2 1 pz 0.63948 5 1 s -0.30562
|
|
7 1 s 0.60187 7 3 s -0.29866
|
|
5.3 2.00000 -0.51275 1 1 py -0.45240 2 4 s 0.38363 2 1 py 0.68049 5 1 s 0.68228
|
|
5 3 s -0.31166
|
|
6.3 1.49934 -0.27207 4 2 py 0.95483
|
|
1.4 2.00000 -0.54829 2 1 px 0.67566 7 1 s 0.85883 7 3 s -0.33256
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 2 0.95756849
|
|
20 02 2 -0.17237357
|
|
20 ba 2 -0.12693332
|
|
20 ab 2 0.12693332
|
|
02 20 2 -0.07157775
|
|
ba ab 2 -0.05904355
|
|
ab ba 2 -0.05904355
|
|
|
|
Energy: -514.71851255
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
20 2a a 0.97964310
|
|
20 a2 a 0.15738268
|
|
02 2a a -0.07872290
|
|
ba a2 a 0.05395889
|
|
|
|
Energy: -514.62602903
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 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 * 64.98 11.59 53.18 0.02
|
|
REAL TIME * 122.25 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 990 conf 1445 CSFs
|
|
N-1 el internal: 1626 conf 3738 CSFs
|
|
N-2 el internal: 1197 conf 3848 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.07 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.71851255
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 3738
|
|
|
|
Number of internal configurations: 390
|
|
Number of singly external configurations: 287942
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2574052
|
|
Total number of uncontracted configurations: 45241746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89920975
|
|
Zeroth-order valence energy: -15.58807555
|
|
Zeroth-order total energy: -437.47369473
|
|
First-order energy: -77.24481782
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02887708 -0.00866313 -514.72717568 -0.00866313 -0.58764840 0.29D-01 0.14D+00 5.74
|
|
2 1 1 1.17467816 -0.64350912 -515.36202167 -0.63484599 -0.00036433 0.31D-03 0.18D-03 6.17
|
|
3 1 1 1.17599498 -0.64527215 -515.36378470 -0.00176303 -0.00101117 0.11D-04 0.28D-05 6.60
|
|
4 1 1 1.17620902 -0.64537392 -515.36388647 -0.00010177 -0.00000598 0.36D-06 0.16D-06 7.02
|
|
5 1 1 1.17624952 -0.64538751 -515.36390006 -0.00001359 -0.00002835 0.18D-07 0.54D-08 7.45
|
|
6 1 1 1.17625582 -0.64538943 -515.36390198 -0.00000192 -0.00000045 0.87D-09 0.30D-09 7.88
|
|
7 1 1 1.17625742 -0.64538992 -515.36390247 -0.00000049 -0.00000106 0.49D-10 0.16D-10 8.30
|
|
8 1 1 1.17625769 -0.64539000 -515.36390255 -0.00000007 -0.00000003 0.29D-11 0.89D-12 8.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17625769 -0.59251269 -515.31102524
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00317865 0.00160841
|
|
Space S -0.07120228 0.02963268
|
|
Space P -0.51813176 0.14501660
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.2%
|
|
S 2.1% 1.3%
|
|
P 0.6% 18.2% 8.6%
|
|
|
|
Initialization: 64.5%
|
|
Other: 4.6%
|
|
|
|
Total CPU: 8.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00160841 gnorms= 0.02963268 gnormp= 0.14501660 gnorm= 1.17625769
|
|
ecorri= -0.00317865 ecorrs= -0.07120228 ecorrp= -0.51813176 ecorr= -0.64539000
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9575685
|
|
2222202/\22222 0.1795108
|
|
22222020222222 -0.1723736
|
|
2222/\2/\22222 0.0995073
|
|
22220222022222 -0.0715777
|
|
2222/\22022222 -0.0501692
|
|
|
|
|
|
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 0.00160841 -0.00317864 0.63846528
|
|
Singles 0.02963268 -0.07120224 -0.15511305
|
|
Pairs 0.14501660 -0.51813173 -1.12874222
|
|
Total 1.17625769 -0.59251261 -0.64539000
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.71851255
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97350111
|
|
One electron energy -1010.37396311
|
|
Two electron energy 341.99646999
|
|
Virial quotient -1.00075810
|
|
Correlation energy -0.64539000
|
|
!RSPT2 STATE 1.1 Energy -515.363902546456
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.03684450
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.63522324
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.298177379882
|
|
|
|
Correlation energy -0.68183523
|
|
!RSPT3 STATE 1.1 Energy -515.400347778411
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 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 * 89.69 24.72 11.59 53.18 0.02
|
|
REAL TIME * 148.79 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: 4 Triplet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 899 conf 1809 CSFs
|
|
N-1 el internal: 1257 conf 5373 CSFs
|
|
N-2 el internal: 628 conf 6089 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.62602903
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 5373
|
|
|
|
Number of internal configurations: 466
|
|
Number of singly external configurations: 415557
|
|
Number of doubly external configurations: 2273443
|
|
Total number of contracted configurations: 2689466
|
|
Total number of uncontracted configurations: 71352615
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89920975
|
|
Zeroth-order valence energy: -15.06369915
|
|
Zeroth-order total energy: -436.94931833
|
|
First-order energy: -77.67671070
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 291716 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 1.03663826 -0.01099148 -514.63702051 -0.01099148 -0.60152984 0.37D-01 0.15D+00 0.25
|
|
2 1 1 1.18531637 -0.65884826 -515.28487729 -0.64785678 -0.00059746 0.44D-03 0.22D-03 0.79
|
|
3 1 1 1.18616869 -0.66074154 -515.28677057 -0.00189328 -0.00119667 0.16D-04 0.32D-05 1.31
|
|
4 1 1 1.18642321 -0.66086520 -515.28689423 -0.00012366 -0.00001343 0.49D-06 0.25D-06 1.84
|
|
5 1 1 1.18648021 -0.66088424 -515.28691328 -0.00001905 -0.00003637 0.29D-07 0.75D-08 2.36
|
|
6 1 1 1.18648801 -0.66088665 -515.28691568 -0.00000240 -0.00000108 0.13D-08 0.60D-09 2.89
|
|
7 1 1 1.18649054 -0.66088742 -515.28691645 -0.00000077 -0.00000147 0.90D-10 0.26D-10 3.42
|
|
8 1 1 1.18649090 -0.66088752 -515.28691655 -0.00000010 -0.00000008 0.51D-11 0.21D-11 3.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.18649090 -0.60494025 -515.23096928
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00292848 0.00184366
|
|
Space S -0.08170544 0.03787154
|
|
Space P -0.52030634 0.14677569
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 5.6% 5.3%
|
|
P 0.8% 56.1% 18.3%
|
|
|
|
Initialization: 3.8%
|
|
Other: 9.6%
|
|
|
|
Total CPU: 3.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00184366 gnorms= 0.03787154 gnormp= 0.14677569 gnorm= 1.18649090
|
|
ecorri= -0.00292848 ecorrs= -0.08170544 ecorrp= -0.52030634 ecorr= -0.66088752
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/222/2 0.9796431
|
|
2222202/2222/2 0.1573826
|
|
22220222/222/2 -0.0787230
|
|
2222/\2/2222/2 -0.0704050
|
|
|
|
|
|
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 0.00184366 -0.00292846 0.65448878
|
|
Singles 0.03787154 -0.08170538 -0.17852369
|
|
Pairs 0.14677569 -0.52030630 -1.13685261
|
|
Total 1.18649090 -0.60494013 -0.66088752
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.62602903
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.07905595
|
|
One electron energy -1010.07683924
|
|
Two electron energy 341.77633212
|
|
Virial quotient -1.00040355
|
|
Correlation energy -0.66088752
|
|
!RSPT2 STATE 1.4 Energy -515.286916547205
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.50299494
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.27840188
|
|
|
|
!RSPT expec <1.4|H|1.4> -515.206994709334
|
|
|
|
Correlation energy -0.68931052
|
|
!RSPT3 STATE 1.4 Energy -515.315339550609
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 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 * 110.85 21.15 24.72 11.59 53.18 0.02
|
|
REAL TIME * 171.29 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 990 conf 1445 CSFs
|
|
N-1 el internal: 1626 conf 3738 CSFs
|
|
N-2 el internal: 1197 conf 3848 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 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 -514.71851255
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 3738
|
|
|
|
Number of internal configurations: 390
|
|
Number of singly external configurations: 287942
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2574052
|
|
Total number of uncontracted configurations: 45241746
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89920975
|
|
Zeroth-order valence energy: -9.65165906
|
|
Zeroth-order total energy: -431.53727824
|
|
First-order energy: -83.18123431
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02737972 -0.00821392 -514.72672647 -0.00821392 -0.58553651 0.27D-01 0.14D+00 0.26
|
|
2 1 1 1.17269352 -0.64089679 -515.35940934 -0.63268288 -0.00048047 0.28D-03 0.18D-03 0.68
|
|
3 1 1 1.17398382 -0.64260312 -515.36111567 -0.00170632 -0.00097005 0.10D-04 0.27D-05 1.11
|
|
4 1 1 1.17419474 -0.64270210 -515.36121465 -0.00009898 -0.00001009 0.32D-06 0.15D-06 1.53
|
|
5 1 1 1.17423336 -0.64271504 -515.36122759 -0.00001294 -0.00002671 0.16D-07 0.50D-08 1.96
|
|
6 1 1 1.17423951 -0.64271701 -515.36122956 -0.00000197 -0.00000063 0.74D-09 0.27D-09 2.39
|
|
7 1 1 1.17424105 -0.64271739 -515.36122994 -0.00000038 -0.00000099 0.41D-10 0.14D-10 2.82
|
|
8 1 1 1.17424132 -0.64271746 -515.36123001 -0.00000007 -0.00000004 0.24D-11 0.80D-12 3.24
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17424132 -0.59044506 -515.30895761
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00309961 0.00151931
|
|
Space S -0.06999089 0.02832568
|
|
Space P -0.51735457 0.14439632
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 6.2% 3.7%
|
|
P 1.2% 49.1% 23.1%
|
|
|
|
Initialization: 4.6%
|
|
Other: 11.4%
|
|
|
|
Total CPU: 3.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00151931 gnorms= 0.02832568 gnormp= 0.14439632 gnorm= 1.17424132
|
|
ecorri= -0.00309961 ecorrs= -0.06999089 ecorrp= -0.51735457 ecorr= -0.64271746
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9575685
|
|
2222202/\22222 0.1795108
|
|
22222020222222 -0.1723736
|
|
2222/\2/\22222 0.0995073
|
|
22220222022222 -0.0715777
|
|
2222/\22022222 -0.0501692
|
|
|
|
|
|
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 0.00151931 -0.00309959 0.63596935
|
|
Singles 0.02832568 -0.06999085 -0.15237439
|
|
Pairs 0.14439632 -0.51735454 -1.12631242
|
|
Total 1.17424132 -0.59044498 -0.64271746
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.71851255
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97970172
|
|
One electron energy -1010.38604776
|
|
Two electron energy 342.01122718
|
|
Virial quotient -1.00074086
|
|
Correlation energy -0.64271746
|
|
!RSPT2 STATE 1.1 Energy -515.361230006427
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.04062837
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.64484024
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.298710321205
|
|
|
|
Correlation energy -0.68129221
|
|
!RSPT3 STATE 1.1 Energy -515.399804760331
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 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 * 130.09 19.24 21.15 24.72 11.59 53.18 0.02
|
|
REAL TIME * 191.82 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: 4 Triplet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 899 conf 1809 CSFs
|
|
N-1 el internal: 1257 conf 5373 CSFs
|
|
N-2 el internal: 628 conf 6089 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 5 ( 2 2 1 0 )
|
|
Number of external orbitals: 304 ( 98 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: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.62602903
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 5373
|
|
|
|
Number of internal configurations: 466
|
|
Number of singly external configurations: 415557
|
|
Number of doubly external configurations: 2273443
|
|
Total number of contracted configurations: 2689466
|
|
Total number of uncontracted configurations: 71352615
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.89920975
|
|
Zeroth-order valence energy: -9.33227269
|
|
Zeroth-order total energy: -431.21789187
|
|
First-order energy: -83.40813716
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 458178 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 291716 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 1.03088661 -0.00926598 -514.63529501 -0.00926598 -0.59298245 0.31D-01 0.14D+00 0.25
|
|
2 1 1 1.17652246 -0.64747070 -515.27349973 -0.63820471 -0.00061722 0.32D-03 0.19D-03 0.78
|
|
3 1 1 1.17706530 -0.64906641 -515.27509544 -0.00159571 -0.00104295 0.12D-04 0.27D-05 1.31
|
|
4 1 1 1.17728619 -0.64917188 -515.27520091 -0.00010547 -0.00001402 0.33D-06 0.18D-06 1.84
|
|
5 1 1 1.17733003 -0.64918655 -515.27521558 -0.00001467 -0.00002976 0.19D-07 0.55D-08 2.37
|
|
6 1 1 1.17733642 -0.64918850 -515.27521753 -0.00000196 -0.00000100 0.82D-09 0.37D-09 2.90
|
|
7 1 1 1.17733822 -0.64918906 -515.27521809 -0.00000055 -0.00000113 0.50D-10 0.17D-10 3.43
|
|
8 1 1 1.17733851 -0.64918913 -515.27521816 -0.00000007 -0.00000007 0.29D-11 0.11D-11 3.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17733851 -0.59598758 -515.22201661
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00263493 0.00142242
|
|
Space S -0.07656046 0.03202047
|
|
Space P -0.51679219 0.14389561
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 6.6% 5.6%
|
|
P 0.8% 55.7% 18.0%
|
|
|
|
Initialization: 3.8%
|
|
Other: 9.1%
|
|
|
|
Total CPU: 3.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00142242 gnorms= 0.03202047 gnormp= 0.14389561 gnorm= 1.17733851
|
|
ecorri= -0.00263493 ecorrs= -0.07656046 ecorrp= -0.51679219 ecorr= -0.64918913
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/222/2 0.9796431
|
|
2222202/2222/2 0.1573826
|
|
22220222/222/2 -0.0787230
|
|
2222/\2/2222/2 -0.0704050
|
|
|
|
|
|
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 0.00142242 -0.00263492 0.64344877
|
|
Singles 0.03202047 -0.07656041 -0.16678939
|
|
Pairs 0.14389561 -0.51679216 -1.12584851
|
|
Total 1.17733851 -0.59598750 -0.64918913
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.62602903
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.07557889
|
|
One electron energy -1010.08454922
|
|
Two electron energy 341.79574048
|
|
Virial quotient -1.00038759
|
|
Correlation energy -0.64918913
|
|
!RSPT2 STATE 1.4 Energy -515.275218164269
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.49575735
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.26000696
|
|
|
|
!RSPT expec <1.4|H|1.4> -515.208997717296
|
|
|
|
Correlation energy -0.68635150
|
|
!RSPT3 STATE 1.4 Energy -515.312380534095
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1854.78 500 700 610 900 950 970 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 * 151.31 21.22 19.24 21.15 24.72 11.59 53.18 0.02
|
|
REAL TIME * 214.34 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -515.312380534095
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-515.31238053 -515.39980476 -515.31533955 -515.40034778 -514.62602903
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|