1212 lines
51 KiB
Plaintext
1212 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198741/molpro.bz6ZucqrTe/
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Global scratch directory : /state/partition1/1198741/molpro.bz6ZucqrTe/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198741/molpro.bz6ZucqrTe/
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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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including s
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memory,2000,m
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file,2,thioacet_sa2cas4_avtz_3a1.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,9,2,6,1
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wf,40,1,0
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wf,40,1,2
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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,40,1,2}
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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,40,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.14 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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation i
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64 bit serial version DATE: 09-Feb-22 TIME: 11:37:07
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 thioacet_sa2cas4_avtz_3a1.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) = 1.01341316 0.71159816
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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) = -514.71825398 -514.58899683
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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) = -11.21707147 -11.21707147
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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: 11.02 SEC, REAL TIME: 18.42 SEC
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SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.87 SEC, REAL TIME: 17.72 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 * 53.33 53.14 0.02
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REAL TIME * 97.96 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: 18 ( 9 2 6 1 )
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Number of active orbitals: 4 ( 2 2 0 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: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 12 (20 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 7 (8 determinants, 16 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: 1931 ( 22 closed/active, 1583 closed/virtual, 0 active/active, 326 active/virtual )
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Total number of variables: 1959
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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 4 4 0 -514.65362541 -514.65362541 -0.00000000 0.00000000 0.00000000 0.00000000 0.82E-08 6.31
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.85E-10)
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Final energy: -514.65362541
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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 0.99986
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3.1 2.00000 0.00000 2 1 s 1.00092
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4.1 2.00000 0.00000 4 2 s 0.99835
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5.1 2.00000 0.00000 4 1 pz 0.99618
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6.1 2.00000 0.00000 1 2 s 0.44264 2 2 s 0.69238 7 1 s 0.35737
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7.1 2.00000 0.00000 4 3 s 0.89958
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8.1 2.00000 0.00000 1 2 s -0.50447 1 1 pz -0.28389 2 1 py 0.52924 5 1 s 0.43744
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7 1 s 0.37299
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9.1 2.00000 0.00000 2 1 pz 0.60810 5 1 s -0.62222 5 3 s 0.27985 7 1 s 0.53535
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10.1 1.00000 0.00000 1 2 s 0.42735 1 1 pz -0.56524 1 3 pz 0.28582 4 2 pz 0.69548
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11.1 1.00000 0.00000 1 2 s -0.89283 1 4 s -0.58494 1 5 s -0.36080 1 1 pz 1.03904
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4 3 s 0.51356 4 5 s 0.50649 4 6 s 0.49711 4 2 pz 1.48880
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1.2 2.00000 0.00000 4 1 px 0.99666
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2.2 2.00000 0.00000 2 1 px 0.63303 7 1 s 0.80506 7 3 s -0.42002
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3.2 1.00000 0.00000 1 1 px 0.51371 4 2 px 0.73116
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4.2 1.00000 0.00000 1 1 px 0.78505 4 2 px -0.71226 7 1 s -0.26836
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1.3 2.00000 0.00000 2 1 s 1.00030
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2.3 2.00000 0.00000 4 1 py 0.99909
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3.3 2.00000 0.00000 1 1 py 0.25470 2 2 s 0.80186 5 1 s 0.36929 7 1 s 0.47682
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4.3 2.00000 0.00000 1 1 py -0.42032 2 4 s 0.29981 2 1 pz 0.61205 5 1 s -0.26679
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7 1 s 0.58522 7 3 s -0.29011
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5.3 2.00000 0.00000 1 1 py -0.42582 2 4 s 0.37596 2 1 py 0.66692 5 1 s 0.69962
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5 3 s -0.32743
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6.3 2.00000 0.00000 4 2 py 0.91223
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1.4 2.00000 0.00000 2 1 px 0.67381 7 1 s 0.85884 7 3 s -0.33698
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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20 20 0.97109385
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20 02 -0.19580141
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02 20 -0.07274716
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ab ba -0.06103266
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ba ab -0.06103266
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Energy: -514.71825398
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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20 aa 0.99449585
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02 aa -0.08470287
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aa 20 -0.05027722
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Energy: -514.58899683
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -514.718253980151
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Nuclear energy 153.01359058
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Kinetic energy 514.68271349
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One electron energy -1010.75456090
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Two electron energy 343.02271634
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Virial ratio 2.00006905
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 1.01341316
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Dipole moment /Debye 0.00000000 0.00000000 2.57567061
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Results for state 1.1 Triplet
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=============================
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!MCSCF STATE 1.1 Triplet Energy -514.588996833244
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Nuclear energy 153.01359058
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Kinetic energy 514.91909417
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One electron energy -1010.40314752
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Two electron energy 342.80056012
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Virial ratio 1.99935893
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!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.71159817
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Dipole moment /Debye 0.00000000 0.00000000 1.80858368
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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 Singlet|DMZ|1.1 Singlet> 1.013413157635 au = 2.575670613183 Debye
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!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.711598169677 au = 1.808583676089 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 -91.94642 4 1 s 1.00003
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2.1 2.00000 -11.26638 1 1 s 0.99986
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3.1 2.00000 -11.22966 2 1 s 1.00092
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4.1 2.00000 -8.95043 4 2 s 0.99835
|
|
5.1 2.00000 -6.63044 4 1 pz 0.99618
|
|
6.1 2.00000 -1.05776 1 2 s 0.44264 2 2 s 0.69238 7 1 s 0.35737
|
|
7.1 2.00000 -0.86442 4 3 s 0.89958
|
|
8.1 2.00000 -0.69711 1 2 s -0.50447 1 1 pz -0.28389 2 1 py 0.52924 5 1 s 0.43744
|
|
7 1 s 0.37299
|
|
9.1 2.00000 -0.58173 2 1 pz 0.60810 5 1 s -0.62222 5 3 s 0.27985 7 1 s 0.53535
|
|
10.1 1.97863 -0.65447 1 2 s 0.42689 1 1 pz -0.56471 1 3 pz 0.28576 4 2 pz 0.69625
|
|
11.1 0.02134 0.56061 1 2 s -0.89305 1 4 s -0.58494 1 5 s -0.36072 1 1 pz 1.03933
|
|
4 3 s 0.51354 4 5 s 0.50649 4 6 s 0.49708 4 2 pz 1.48844
|
|
1.2 2.00000 -6.63036 4 1 px 0.99666
|
|
2.2 2.00000 -0.59907 2 1 px 0.63303 7 1 s 0.80506 7 3 s -0.42002
|
|
3.2 1.45340 -0.31941 1 1 px 0.47203 4 2 px 0.76735
|
|
4.2 0.54664 0.01760 1 1 px 0.81080 4 2 px -0.67312 7 1 s -0.27908
|
|
1.3 2.00000 -11.22968 2 1 s 1.00030
|
|
2.3 2.00000 -6.62848 4 1 py 0.99909
|
|
3.3 2.00000 -0.95476 1 1 py 0.25470 2 2 s 0.80186 5 1 s 0.36929 7 1 s 0.47682
|
|
4.3 2.00000 -0.59667 1 1 py -0.42032 2 4 s 0.29981 2 1 pz 0.61205 5 1 s -0.26679
|
|
7 1 s 0.58522 7 3 s -0.29011
|
|
5.3 2.00000 -0.51449 1 1 py -0.42582 2 4 s 0.37596 2 1 py 0.66692 5 1 s 0.69962
|
|
5 3 s -0.32743
|
|
6.3 2.00000 -0.34854 4 2 py 0.91223
|
|
1.4 2.00000 -0.54889 2 1 px 0.67381 7 1 s 0.85884 7 3 s -0.33698
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
20 20 0.96766197
|
|
20 02 -0.19239093
|
|
02 20 -0.07234578
|
|
20 ba -0.06309980
|
|
20 ab 0.06309980
|
|
ba ab -0.06038307
|
|
ab ba -0.06038307
|
|
|
|
Energy: -514.71825398
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
20 aa 0.99450783
|
|
02 aa -0.08471485
|
|
|
|
Energy: -514.58899683
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 64.71 11.37 53.14 0.02
|
|
REAL TIME * 110.46 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: 11 conf 12 CSFs
|
|
N elec internal: 729 conf 1040 CSFs
|
|
N-1 el internal: 1086 conf 2550 CSFs
|
|
N-2 el internal: 775 conf 2716 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: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.71825398
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 2550
|
|
|
|
Number of internal configurations: 282
|
|
Number of singly external configurations: 194088
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2480090
|
|
Total number of uncontracted configurations: 31963682
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90012066
|
|
Zeroth-order valence energy: -15.57151213
|
|
Zeroth-order total energy: -437.45804221
|
|
First-order energy: -77.26021177
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02770405 -0.00831121 -514.72656519 -0.00831121 -0.58619024 0.28D-01 0.14D+00 5.69
|
|
2 1 1 1.17483614 -0.64369704 -515.36195102 -0.63538582 -0.00098467 0.31D-03 0.20D-03 6.03
|
|
3 1 1 1.17639462 -0.64570483 -515.36395881 -0.00200780 -0.00106619 0.13D-04 0.43D-05 6.38
|
|
4 1 1 1.17666688 -0.64583627 -515.36409025 -0.00013144 -0.00002406 0.50D-06 0.23D-06 6.72
|
|
5 1 1 1.17672419 -0.64585571 -515.36410969 -0.00001944 -0.00003365 0.27D-07 0.11D-07 7.06
|
|
6 1 1 1.17673473 -0.64585893 -515.36411291 -0.00000322 -0.00000137 0.16D-08 0.60D-09 7.40
|
|
7 1 1 1.17673735 -0.64585976 -515.36411374 -0.00000083 -0.00000141 0.93D-10 0.43D-10 7.75
|
|
8 1 1 1.17673790 -0.64585989 -515.36411387 -0.00000013 -0.00000009 0.70D-11 0.24D-11 8.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17673790 -0.59283852 -515.31109250
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00407270 0.00216782
|
|
Space S -0.07009443 0.02912150
|
|
Space P -0.51867139 0.14544858
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.1%
|
|
S 1.6% 1.0%
|
|
P 0.5% 14.5% 8.5%
|
|
|
|
Initialization: 69.2%
|
|
Other: 4.6%
|
|
|
|
Total CPU: 8.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00216782 gnorms= 0.02912150 gnormp= 0.14544858 gnorm= 1.17673790
|
|
ecorri= -0.00407270 ecorrs= -0.07009443 ecorrp= -0.51867139 ecorr= -0.64585989
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022022222 0.9676620
|
|
22222020222222 -0.1923909
|
|
2222/\2/\22222 0.1001763
|
|
2222202/\22222 0.0892366
|
|
22220222022222 -0.0723458
|
|
|
|
|
|
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 0.00216782 -0.00407267 0.63698586
|
|
Singles 0.02912150 -0.07009435 -0.15272677
|
|
Pairs 0.14544858 -0.51867134 -1.13011898
|
|
Total 1.17673790 -0.59283836 -0.64585989
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.71825398
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97239858
|
|
One electron energy -1010.36994281
|
|
Two electron energy 341.99223837
|
|
Virial quotient -1.00076065
|
|
Correlation energy -0.64585989
|
|
!RSPT2 STATE 1.1 Energy -515.364113866091
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.01752737
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.58612721
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.297723998975
|
|
|
|
Correlation energy -0.68188437
|
|
!RSPT3 STATE 1.1 Energy -515.400138349158
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 87.63 22.91 11.37 53.14 0.02
|
|
REAL TIME * 135.17 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 Triplet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 683 conf 1305 CSFs
|
|
N-1 el internal: 846 conf 3414 CSFs
|
|
N-2 el internal: 405 conf 3712 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: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.58899683
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D+00
|
|
Number of N-2 electron functions: 192
|
|
Number of N-1 electron functions: 3414
|
|
|
|
Number of internal configurations: 303
|
|
Number of singly external configurations: 259142
|
|
Number of doubly external configurations: 2236612
|
|
Total number of contracted configurations: 2496057
|
|
Total number of uncontracted configurations: 43608289
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90012066
|
|
Zeroth-order valence energy: -15.06256092
|
|
Zeroth-order total energy: -436.94909100
|
|
First-order energy: -77.63990584
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.03122529 -0.00936759 -514.59836442 -0.00936759 -0.59511678 0.31D-01 0.15D+00 0.23
|
|
2 1 1 1.18087218 -0.65185941 -515.24085625 -0.64249183 -0.00071338 0.47D-03 0.23D-03 0.61
|
|
3 1 1 1.18237347 -0.65417670 -515.24317353 -0.00231728 -0.00136094 0.20D-04 0.49D-05 0.98
|
|
4 1 1 1.18267268 -0.65433267 -515.24332951 -0.00015597 -0.00002050 0.79D-06 0.35D-06 1.36
|
|
5 1 1 1.18275644 -0.65436096 -515.24335779 -0.00002829 -0.00004858 0.48D-07 0.15D-07 1.75
|
|
6 1 1 1.18276886 -0.65436480 -515.24336163 -0.00000383 -0.00000183 0.26D-08 0.11D-08 2.13
|
|
7 1 1 1.18277298 -0.65436608 -515.24336291 -0.00000128 -0.00000222 0.18D-09 0.62D-10 2.51
|
|
8 1 1 1.18277366 -0.65436625 -515.24336308 -0.00000017 -0.00000014 0.12D-10 0.48D-11 2.89
|
|
9 1 1 1.18277390 -0.65436630 -515.24336314 -0.00000006 -0.00000012 0.97D-12 0.33D-12 3.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.18277390 -0.59953413 -515.18853097
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00293347 0.00193530
|
|
Space S -0.07377422 0.03272003
|
|
Space P -0.52282645 0.14811856
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 5.2% 4.6%
|
|
P 1.2% 48.6% 22.9%
|
|
|
|
Initialization: 4.0%
|
|
Other: 12.8%
|
|
|
|
Total CPU: 3.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00193530 gnorms= 0.03272003 gnormp= 0.14811856 gnorm= 1.18277390
|
|
ecorri= -0.00293347 ecorrs= -0.07377422 ecorrp= -0.52282645 ecorr= -0.65436630
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202//22222 0.9945078
|
|
2222022//22222 -0.0847148
|
|
|
|
|
|
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 0.00193530 -0.00293346 0.64796276
|
|
Singles 0.03272003 -0.07377420 -0.16104289
|
|
Pairs 0.14811856 -0.52282644 -1.14128618
|
|
Total 1.18277390 -0.59953410 -0.65436630
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.58899683
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.25502484
|
|
One electron energy -1010.11348141
|
|
Two electron energy 341.85652770
|
|
Virial quotient -0.99997737
|
|
Correlation energy -0.65436630
|
|
!RSPT2 STATE 1.1 Energy -515.243363137321
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.72585690
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.84482339
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.168305358829
|
|
|
|
Correlation energy -0.68519102
|
|
!RSPT3 STATE 1.1 Energy -515.274187850766
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 105.99 18.35 22.91 11.37 53.14 0.02
|
|
REAL TIME * 154.86 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: 11 conf 12 CSFs
|
|
N elec internal: 729 conf 1040 CSFs
|
|
N-1 el internal: 1086 conf 2550 CSFs
|
|
N-2 el internal: 775 conf 2716 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: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 0 )
|
|
Number of external orbitals: 304 ( 98 65 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
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Coulomb and exchange operators available. No transformation done.
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|
|
Number of p-space configurations: 3
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|
|
Reference wavefunction optimized for reference space (refopt=1)
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|
|
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State Reference Energy
|
|
1 -514.71825398
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 2550
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|
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Number of internal configurations: 282
|
|
Number of singly external configurations: 194088
|
|
Number of doubly external configurations: 2285720
|
|
Total number of contracted configurations: 2480090
|
|
Total number of uncontracted configurations: 31963682
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|
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Weight factors for SA-density in H0: 1.000000
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|
|
FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90012066
|
|
Zeroth-order valence energy: -9.62903024
|
|
Zeroth-order total energy: -431.51556032
|
|
First-order energy: -83.20269366
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|
|
Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 283554 words, CPU-time: 0.00 seconds.
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|
|
A level shift of 0.30 is applied.
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|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.02659491 -0.00797847 -514.72623245 -0.00797847 -0.58443895 0.27D-01 0.14D+00 0.22
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|
2 1 1 1.17306371 -0.64137626 -515.35963024 -0.63339779 -0.00101099 0.29D-03 0.20D-03 0.57
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|
3 1 1 1.17459478 -0.64333378 -515.36158776 -0.00195752 -0.00103623 0.12D-04 0.42D-05 0.91
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4 1 1 1.17485987 -0.64346116 -515.36171514 -0.00012738 -0.00002486 0.46D-06 0.22D-06 1.26
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5 1 1 1.17491484 -0.64347978 -515.36173377 -0.00001862 -0.00003227 0.24D-07 0.11D-07 1.60
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|
6 1 1 1.17492497 -0.64348287 -515.36173685 -0.00000309 -0.00000140 0.14D-08 0.55D-09 1.95
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7 1 1 1.17492745 -0.64348366 -515.36173764 -0.00000078 -0.00000134 0.82D-10 0.38D-10 2.30
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8 1 1 1.17492797 -0.64348378 -515.36173776 -0.00000012 -0.00000009 0.60D-11 0.21D-11 2.65
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|
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Energies without level shift correction:
|
|
|
|
8 1 1 1.17492797 -0.59100539 -515.30925937
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Energy contributions for state 1.1:
|
|
===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00396385 0.00203170
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Space S -0.06909929 0.02803629
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Space P -0.51794225 0.14485998
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=====================================
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Analysis of CPU times by interactions
|
|
=====================================
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I S P
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|
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I 0.8%
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S 5.3% 3.8%
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P 1.5% 43.8% 27.2%
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Initialization: 4.9%
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|
Other: 12.8%
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|
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Total CPU: 2.6 seconds
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|
=====================================
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|
gnormi= 1.00203170 gnorms= 0.02803629 gnormp= 0.14485998 gnorm= 1.17492797
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|
ecorri= -0.00396385 ecorrs= -0.06909929 ecorrp= -0.51794225 ecorr= -0.64348378
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|
Reference coefficients greater than 0.0500000
|
|
=============================================
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|
22222022022222 0.9676620
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|
22222020222222 -0.1923909
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|
2222/\2/\22222 0.1001763
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|
2222202/\22222 0.0892366
|
|
22220222022222 -0.0723458
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|
|
|
|
|
RESULTS FOR STATE 1.1
|
|
=====================
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|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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|
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Energy contributions of configuration classes
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|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00203170 -0.00396383 0.63485200
|
|
Singles 0.02803629 -0.06909921 -0.15046985
|
|
Pairs 0.14485998 -0.51794220 -1.12786593
|
|
Total 1.17492797 -0.59100524 -0.64348378
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
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|
|
|
|
|
Reference energy -514.71825398
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.97853361
|
|
One electron energy -1010.38261000
|
|
Two electron energy 342.00728166
|
|
Virial quotient -1.00074412
|
|
Correlation energy -0.64348378
|
|
!RSPT2 STATE 1.1 Energy -515.361737758229
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|
|
Properties without orbital relaxation:
|
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|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.01504949
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.57982949
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|
|
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!RSPT expec <1.1|H|1.1> -515.298235568380
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|
|
|
Correlation energy -0.68143662
|
|
!RSPT3 STATE 1.1 Energy -515.399690603724
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|
|
**********************************************************************************************************************************
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|
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
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|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 123.45 17.45 18.35 22.91 11.37 53.14 0.02
|
|
REAL TIME * 173.58 SEC
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|
DISK USED * 6.10 GB
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|
**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
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IPEA shift= 0.25
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|
|
Level shift= 0.30
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|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
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|
|
|
Reference symmetry: 1 Triplet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
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|
|
Reference space: 5 conf 7 CSFs
|
|
N elec internal: 683 conf 1305 CSFs
|
|
N-1 el internal: 846 conf 3414 CSFs
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|
N-2 el internal: 405 conf 3712 CSFs
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Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 4
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|
Maximum number of open shell orbitals in internal spaces: 8
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|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
|
Number of active orbitals: 4 ( 2 2 0 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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.58899683
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D+00
|
|
Number of N-2 electron functions: 192
|
|
Number of N-1 electron functions: 3414
|
|
|
|
Number of internal configurations: 303
|
|
Number of singly external configurations: 259142
|
|
Number of doubly external configurations: 2236612
|
|
Total number of contracted configurations: 2496057
|
|
Total number of uncontracted configurations: 43608289
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|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90012066
|
|
Zeroth-order valence energy: -9.32154307
|
|
Zeroth-order total energy: -431.20807315
|
|
First-order energy: -83.38092368
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 287185 words, CPU-time: 0.01 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 1.02707527 -0.00812258 -514.59711942 -0.00812258 -0.58813204 0.27D-01 0.15D+00 0.23
|
|
2 1 1 1.17393880 -0.64261037 -515.23160720 -0.63448779 -0.00077625 0.36D-03 0.21D-03 0.60
|
|
3 1 1 1.17514736 -0.64465273 -515.23364956 -0.00204236 -0.00121218 0.16D-04 0.44D-05 0.98
|
|
4 1 1 1.17542382 -0.64479317 -515.23379001 -0.00014044 -0.00002554 0.58D-06 0.28D-06 1.36
|
|
5 1 1 1.17549384 -0.64481683 -515.23381367 -0.00002366 -0.00004103 0.34D-07 0.12D-07 1.74
|
|
6 1 1 1.17550509 -0.64482029 -515.23381712 -0.00000346 -0.00000196 0.18D-08 0.78D-09 2.13
|
|
7 1 1 1.17550841 -0.64482133 -515.23381816 -0.00000104 -0.00000178 0.12D-09 0.48D-10 2.51
|
|
8 1 1 1.17550901 -0.64482148 -515.23381831 -0.00000015 -0.00000014 0.82D-11 0.32D-11 2.88
|
|
9 1 1 1.17550919 -0.64482152 -515.23381835 -0.00000004 -0.00000009 0.60D-12 0.24D-12 3.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.17550919 -0.59216876 -515.18116559
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00262710 0.00143705
|
|
Space S -0.06982649 0.02845737
|
|
Space P -0.51971517 0.14561477
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.6%
|
|
S 5.2% 4.9%
|
|
P 0.9% 48.5% 23.3%
|
|
|
|
Initialization: 4.3%
|
|
Other: 12.3%
|
|
|
|
Total CPU: 3.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00143705 gnorms= 0.02845737 gnormp= 0.14561477 gnorm= 1.17550919
|
|
ecorri= -0.00262710 ecorrs= -0.06982649 ecorrp= -0.51971517 ecorr= -0.64482152
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202//22222 0.9945078
|
|
2222022//22222 -0.0847148
|
|
|
|
|
|
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 0.00143705 -0.00262709 0.63910010
|
|
Singles 0.02845737 -0.06982647 -0.15207022
|
|
Pairs 0.14561477 -0.51971516 -1.13185140
|
|
Total 1.17550919 -0.59216872 -0.64482152
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.58899683
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.25174237
|
|
One electron energy -1010.11350980
|
|
Two electron energy 341.86610087
|
|
Virial quotient -0.99996521
|
|
Correlation energy -0.64482152
|
|
!RSPT2 STATE 1.1 Energy -515.233818348626
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.72014590
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.83030841
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.169793146216
|
|
|
|
Correlation energy -0.68273142
|
|
!RSPT3 STATE 1.1 Energy -515.271728250466
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 141.80 18.34 17.45 18.35 22.91 11.37 53.14 0.02
|
|
REAL TIME * 193.26 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -515.271728250466
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-515.27172825 -515.39969060 -515.27418785 -515.40013835 -514.58899683
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|