1295 lines
54 KiB
Plaintext
1295 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195356/molpro.DZFiH4Scmd/
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Global scratch directory : /state/partition1/1195356/molpro.DZFiH4Scmd/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195356/molpro.DZFiH4Scmd/
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id : irsamc
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Nodes nprocs
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compute-13-1.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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***,benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1B2u calculation
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memory,2000,m
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file,2,benz_sa2cas6_avtz_b2u.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H 0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,5,3,2,1,2,1
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closed,6,4,5,3,0,0,0,0
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wf,42,1,0
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wf,42,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1B2u calculation
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64 bit serial version DATE: 14-Jan-22 TIME: 21:43:53
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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 benz_sa2cas6_avtz_b2u.wfu assigned. Implementation=df Size= 20.00 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 = 42.00000000
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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(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.33384375
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_LUMO = 1.80000000
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_ELUMO = 0.13791336
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_ENERGY(1:2) = -230.84990217 -230.66699702
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 203.87981897
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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 = 24-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BENZENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:50:52
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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) = -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000
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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 20.00 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.631449650 0.000000000
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2 C 6.00 0.000000000 -2.631449650 0.000000000
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3 C 6.00 -2.278902250 1.315724830 0.000000000
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4 C 6.00 -2.278902250 -1.315724830 0.000000000
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5 C 6.00 2.278902250 -1.315724830 0.000000000
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6 C 6.00 2.278902250 1.315724830 0.000000000
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7 H 1.00 -4.047258130 2.336685570 0.000000000
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8 H 1.00 -4.047258130 -2.336685570 0.000000000
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9 H 1.00 4.047258130 -2.336685570 0.000000000
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10 H 1.00 4.047258130 2.336685570 0.000000000
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11 H 1.00 0.000000000 -4.673371150 0.000000000
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12 H 1.00 0.000000000 4.673371150 0.000000000
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Bond lengths in Bohr (Angstrom)
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1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651
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( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187)
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2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660
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( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192)
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5- 9 2.041921485 6-10 2.041921485
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( 1.080538316) ( 1.080538316)
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Bond angles
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1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022
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2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022
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3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028
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4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992
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6- 1-12 119.99999986 6- 5- 9 119.99999992
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 564
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NUMBER OF SYMMETRY AOS: 498
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NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au )
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NUCLEAR REPULSION ENERGY 203.87981897
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Eigenvalues of metric
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1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03
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2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03
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3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03
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4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03
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5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01
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6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01
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7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02
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8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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4818.731 MB (compressed) written to integral file ( 97.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.45 SEC, REAL TIME: 23.51 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.85 SEC, REAL TIME: 6.99 SEC
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FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 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 3608.11 500 700 610 900 950 970 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 20.00 500 610 700 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 * 60.98 60.85 0.01
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REAL TIME * 83.56 SEC
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DISK USED * 9.84 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 ( 6 4 5 3 0 0 0 0 )
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Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
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Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
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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: 52 (104 determinants, 400 intermediate states)
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State symmetry 2
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||
|
|
|
||
|
|
Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
|
||
|
|
Number of states: 1
|
||
|
|
Number of CSFs: 40 (96 determinants, 400 intermediate states)
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
|
||
|
|
|
||
|
|
Wavefunction dump at record 2141.2
|
||
|
|
|
||
|
|
Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
|
||
|
|
|
||
|
|
Weight factors for state symmetry 1: 0.50000
|
||
|
|
Weight factors for state symmetry 2: 0.50000
|
||
|
|
|
||
|
|
Number of orbital rotations: 1390 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 206 active/virtual )
|
||
|
|
Total number of variables: 1590
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 4 4 0 -230.75844959 -230.75844959 0.00000000 0.00000000 0.00000000 0.00000000 0.91E-09 3.61
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10)
|
||
|
|
Final energy: -230.75844959
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 1 1 s 0.57794 3 1 s 0.81733
|
||
|
|
2.1 2.00000 0.00000 1 1 s 0.81640 3 1 s -0.57728
|
||
|
|
3.1 2.00000 0.00000 1 2 s 0.51707 3 2 s 0.73125
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.59249 3 2 s -0.41896 3 1 px 0.35217 3 1 py 0.42555
|
||
|
|
7 1 s -0.28508 11 1 s 0.40316
|
||
|
|
5.1 2.00000 0.00000 1 1 py -0.41446 3 1 px 0.50761 3 1 py -0.29307 7 1 s -0.56707
|
||
|
|
11 1 s -0.40098
|
||
|
|
6.1 2.00000 0.00000 1 4 s -0.27551 1 1 py -0.48110 3 1 py 0.76392 7 1 s 0.41209
|
||
|
|
11 1 s -0.58278
|
||
|
|
1.2 2.00000 0.00000 3 1 s 1.00107
|
||
|
|
2.2 2.00000 0.00000 3 2 s 0.90190 7 1 s 0.33306 7 3 s -0.26163
|
||
|
|
3.2 2.00000 0.00000 1 1 px -0.59730 3 1 px 0.42236 3 1 py 0.73155
|
||
|
|
4.2 2.00000 0.00000 3 4 s -0.25881 3 1 px 0.60402 3 1 py -0.50125 7 1 s -0.72331
|
||
|
|
1.3 2.00000 0.00000 1 1 s 0.81737 3 1 s 0.57797
|
||
|
|
2.3 2.00000 0.00000 1 1 s -0.57802 3 1 s 0.81744
|
||
|
|
3.3 2.00000 0.00000 1 2 s 0.73640 3 2 s 0.52071 11 1 s -0.27195
|
||
|
|
4.3 2.00000 0.00000 1 2 s -0.34365 1 4 s -0.33839 1 5 s -0.36331 1 1 py -0.27692
|
||
|
|
3 2 s 0.48600 3 4 s 0.47855 3 5 s 0.51380 3 1 px -0.33916
|
||
|
|
7 1 s 0.69441 7 3 s -0.33916 11 1 s 0.49102
|
||
|
|
5.3 2.00000 0.00000 1 1 py 0.63174 3 1 px -0.50125 7 1 s 0.41760 11 1 s -0.59058
|
||
|
|
1.4 2.00000 0.00000 3 1 s 0.99988
|
||
|
|
2.4 2.00000 0.00000 1 1 px 0.44468 3 2 s -0.72565 3 1 py -0.35217 7 1 s -0.49377
|
||
|
|
3.4 2.00000 0.00000 1 1 px -0.55987 3 4 s -0.33744 3 1 px 0.70823 7 1 s -0.71376
|
||
|
|
7 3 s 0.27519
|
||
|
|
1.5 1.00000 0.00000 1 1 pz 0.45722 3 1 pz 0.64661
|
||
|
|
2.5 1.00000 0.00000 1 1 pz 0.83770 3 1 pz -0.59235
|
||
|
|
1.6 1.00000 0.00000 3 1 pz 0.85446
|
||
|
|
1.7 1.00000 0.00000 1 1 pz 0.69767 3 1 pz 0.49333
|
||
|
|
2.7 1.00000 0.00000 1 1 pz -0.75280 1 3 pz -0.35675 3 1 pz 1.06462 3 3 pz 0.50453
|
||
|
|
1.8 1.00000 0.00000 3 1 pz 1.02597
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 2 20 0 0.94057671
|
||
|
|
20 0 20 2 -0.14795965
|
||
|
|
22 2 00 0 -0.14795965
|
||
|
|
2a b a0 b 0.09653080
|
||
|
|
2b a b0 a 0.09653080
|
||
|
|
2b a a0 b -0.08160551
|
||
|
|
2a b b0 a -0.08160551
|
||
|
|
a0 b 2a b 0.06281437
|
||
|
|
b0 a 2b a 0.06281437
|
||
|
|
ba 2 ab 0 -0.06281437
|
||
|
|
ab 2 ba 0 -0.06281437
|
||
|
|
|
||
|
|
Energy: -230.84990217
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 2 a0 b 0.44504782
|
||
|
|
20 2 b0 a -0.44504782
|
||
|
|
2a b 20 0 0.44504782
|
||
|
|
2b a 20 0 -0.44504782
|
||
|
|
a0 b 20 2 -0.11081203
|
||
|
|
b0 a 20 2 0.11081203
|
||
|
|
bb 2 a0 a 0.11081203
|
||
|
|
aa 2 b0 b 0.11081203
|
||
|
|
a2 b 20 0 0.11081203
|
||
|
|
b2 a 20 0 -0.11081203
|
||
|
|
ab 2 b0 a -0.11081203
|
||
|
|
ba 2 a0 b -0.11081203
|
||
|
|
20 0 2a b 0.09816822
|
||
|
|
20 0 2b a -0.09816822
|
||
|
|
20 2 0b a 0.09816822
|
||
|
|
20 2 0a b -0.09816822
|
||
|
|
2a b ab 0 0.09816822
|
||
|
|
2b a ba 0 0.09816822
|
||
|
|
2b b aa 0 -0.09816822
|
||
|
|
2a a bb 0 -0.09816822
|
||
|
|
0b a 20 2 0.05612484
|
||
|
|
0a b 20 2 -0.05612484
|
||
|
|
02 2 a0 b -0.05612484
|
||
|
|
02 2 b0 a 0.05612484
|
||
|
|
|
||
|
|
Energy: -230.66699702
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -230.849902167888
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 230.67645857
|
||
|
|
One electron energy -714.44885636
|
||
|
|
Two electron energy 279.71913522
|
||
|
|
Virial ratio 2.00075189
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -230.666997017337
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 231.11582767
|
||
|
|
One electron energy -714.23861510
|
||
|
|
Two electron energy 279.69179911
|
||
|
|
Virial ratio 1.99805798
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
No non-zero expectation values
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -11.22152 1 1 s 0.57794 3 1 s 0.81733
|
||
|
|
2.1 2.00000 -11.21974 1 1 s 0.81640 3 1 s -0.57728
|
||
|
|
3.1 2.00000 -1.14505 1 2 s 0.51707 3 2 s 0.73125
|
||
|
|
4.1 2.00000 -0.81850 1 2 s 0.59249 3 2 s -0.41896 3 1 px 0.35217 3 1 py 0.42555
|
||
|
|
7 1 s -0.28508 11 1 s 0.40316
|
||
|
|
5.1 2.00000 -0.70497 1 1 py -0.41446 3 1 px 0.50761 3 1 py -0.29307 7 1 s -0.56707
|
||
|
|
11 1 s -0.40098
|
||
|
|
6.1 2.00000 -0.48839 1 4 s -0.27551 1 1 py -0.48110 3 1 py 0.76392 7 1 s 0.41209
|
||
|
|
11 1 s -0.58278
|
||
|
|
1.2 2.00000 -11.22095 3 1 s 1.00107
|
||
|
|
2.2 2.00000 -1.00814 3 2 s 0.90190 7 1 s 0.33306 7 3 s -0.26163
|
||
|
|
3.2 2.00000 -0.61257 1 1 px -0.59730 3 1 px 0.42236 3 1 py 0.73155
|
||
|
|
4.2 2.00000 -0.58271 3 4 s -0.25881 3 1 px 0.60402 3 1 py -0.50125 7 1 s -0.72331
|
||
|
|
1.3 2.00000 -11.22095 1 1 s 0.81737 3 1 s 0.57797
|
||
|
|
2.3 2.00000 -11.21914 1 1 s -0.57802 3 1 s 0.81744
|
||
|
|
3.3 2.00000 -1.00814 1 2 s 0.73640 3 2 s 0.52071 11 1 s -0.27195
|
||
|
|
4.3 2.00000 -0.63780 1 2 s -0.34365 1 4 s -0.33839 1 5 s -0.36331 1 1 py -0.27692
|
||
|
|
3 2 s 0.48600 3 4 s 0.47855 3 5 s 0.51380 3 1 px -0.33916
|
||
|
|
7 1 s 0.69441 7 3 s -0.33916 11 1 s 0.49102
|
||
|
|
5.3 2.00000 -0.58271 1 1 py 0.63174 3 1 px -0.50125 7 1 s 0.41760 11 1 s -0.59058
|
||
|
|
1.4 2.00000 -11.21974 3 1 s 0.99988
|
||
|
|
2.4 2.00000 -0.81850 1 1 px 0.44468 3 2 s -0.72565 3 1 py -0.35217 7 1 s -0.49377
|
||
|
|
3.4 2.00000 -0.48839 1 1 px -0.55987 3 4 s -0.33744 3 1 px 0.70823 7 1 s -0.71376
|
||
|
|
7 3 s 0.27519
|
||
|
|
1.5 1.91257 -0.47674 1 1 pz 0.45722 3 1 pz 0.64661
|
||
|
|
2.5 0.33495 0.11429 1 1 pz 0.83770 3 1 pz -0.59235
|
||
|
|
1.6 1.67295 -0.29805 3 1 pz 0.85446
|
||
|
|
1.7 1.67295 -0.29805 1 1 pz 0.69767 3 1 pz 0.49333
|
||
|
|
2.7 0.07163 0.38919 1 1 pz -0.75280 1 3 pz -0.35675 3 1 pz 1.06462 3 3 pz 0.50453
|
||
|
|
1.8 0.33495 0.11429 3 1 pz 1.02597
|
||
|
|
|
||
|
|
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 2 20 0 0.94057671
|
||
|
|
20 0 20 2 -0.14795965
|
||
|
|
22 2 00 0 -0.14795965
|
||
|
|
2a b a0 b 0.09653080
|
||
|
|
2b a b0 a 0.09653080
|
||
|
|
2a b b0 a -0.08160551
|
||
|
|
2b a a0 b -0.08160551
|
||
|
|
b0 a 2b a 0.06281437
|
||
|
|
a0 b 2a b 0.06281437
|
||
|
|
ab 2 ba 0 -0.06281437
|
||
|
|
ba 2 ab 0 -0.06281437
|
||
|
|
|
||
|
|
Energy: -230.84990217
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 2 a0 b 0.44504782
|
||
|
|
20 2 b0 a -0.44504782
|
||
|
|
2a b 20 0 0.44504782
|
||
|
|
2b a 20 0 -0.44504782
|
||
|
|
b0 a 20 2 0.11081203
|
||
|
|
a0 b 20 2 -0.11081203
|
||
|
|
aa 2 b0 b 0.11081203
|
||
|
|
bb 2 a0 a 0.11081203
|
||
|
|
a2 b 20 0 0.11081203
|
||
|
|
b2 a 20 0 -0.11081203
|
||
|
|
ba 2 a0 b -0.11081203
|
||
|
|
ab 2 b0 a -0.11081203
|
||
|
|
20 0 2a b 0.09816822
|
||
|
|
20 0 2b a -0.09816822
|
||
|
|
20 2 0a b -0.09816822
|
||
|
|
20 2 0b a 0.09816822
|
||
|
|
2a a bb 0 -0.09816822
|
||
|
|
2b b aa 0 -0.09816822
|
||
|
|
2b a ba 0 0.09816822
|
||
|
|
2a b ab 0 0.09816822
|
||
|
|
0b a 20 2 0.05612484
|
||
|
|
0a b 20 2 -0.05612484
|
||
|
|
02 2 a0 b -0.05612484
|
||
|
|
02 2 b0 a 0.05612484
|
||
|
|
|
||
|
|
Energy: -230.66699702
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 67.21 6.22 60.85 0.01
|
||
|
|
REAL TIME * 90.75 SEC
|
||
|
|
DISK USED * 9.84 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: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 42 conf 52 CSFs
|
||
|
|
N elec internal: 8673 conf 17815 CSFs
|
||
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
||
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
||
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.51 sec, npass= 1 Memory used: 4.04 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -230.84990217
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-03
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 37530
|
||
|
|
|
||
|
|
Number of internal configurations: 3896
|
||
|
|
Number of singly external configurations: 1376538
|
||
|
|
Number of doubly external configurations: 3120858
|
||
|
|
Total number of contracted configurations: 4501292
|
||
|
|
Total number of uncontracted configurations: 229050132
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.25D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 203.87981897
|
||
|
|
Core energy: -294.66181197
|
||
|
|
Zeroth-order valence energy: -19.93944192
|
||
|
|
Zeroth-order total energy: -110.72143492
|
||
|
|
First-order energy: -120.12846725
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 507596 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 1.05784918 -0.01735475 -230.86725692 -0.01735475 -0.81643962 0.58D-01 0.17D+00 3.81
|
||
|
|
2 1 1 1.23192876 -0.88678397 -231.73668613 -0.86942921 0.00114394 0.45D-04 0.12D-03 4.88
|
||
|
|
3 1 1 1.23122290 -0.88698881 -231.73689098 -0.00020485 -0.00032409 0.55D-06 0.11D-06 5.95
|
||
|
|
4 1 1 1.23126866 -0.88700394 -231.73690610 -0.00001512 0.00000423 0.67D-09 0.20D-08 7.01
|
||
|
|
5 1 1 1.23126741 -0.88700355 -231.73690572 0.00000038 -0.00000109 0.16D-10 0.32D-11 8.08
|
||
|
|
6 1 1 1.23126756 -0.88700359 -231.73690576 -0.00000004 0.00000002 0.30D-13 0.89D-13 9.13
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.23126756 -0.81762332 -231.66752549
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00380742 0.00174245
|
||
|
|
Space S -0.13724719 0.05684730
|
||
|
|
Space P -0.67656871 0.17267781
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.8%
|
||
|
|
S 10.7% 6.0%
|
||
|
|
P 0.2% 36.4% 3.1%
|
||
|
|
|
||
|
|
Initialization: 36.5%
|
||
|
|
Other: 3.3%
|
||
|
|
|
||
|
|
Total CPU: 9.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00174245 gnorms= 0.05684730 gnormp= 0.17267781 gnorm= 1.23126756
|
||
|
|
ecorri= -0.00380742 ecorrs= -0.13724719 ecorrp= -0.67656871 ecorr= -0.88700359
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222222202200 0.9405767
|
||
|
|
2222222222222/\/0\ 0.1781364
|
||
|
|
222222222222222000 -0.1479598
|
||
|
|
222222222222200202 -0.1479595
|
||
|
|
222222222222/0\2/\ 0.1071716
|
||
|
|
222222222222/\2/\0 0.0812715
|
||
|
|
222222222222//2\\0 0.0768290
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00174245 -0.00380742 0.87874256
|
||
|
|
Singles 0.05684730 -0.13724719 -0.29778688
|
||
|
|
Pairs 0.17267781 -0.67656869 -1.46795927
|
||
|
|
Total 1.23126756 -0.81762331 -0.88700359
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -230.84990217
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 231.18327461
|
||
|
|
One electron energy -713.99538261
|
||
|
|
Two electron energy 278.37865788
|
||
|
|
Virial quotient -1.00239477
|
||
|
|
Correlation energy -0.88700359
|
||
|
|
!RSPT2 STATE 1.1 Energy -231.736905760672
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -231.592389927914
|
||
|
|
|
||
|
|
Correlation energy -0.91420109
|
||
|
|
!RSPT3 STATE 1.1 Energy -231.764103253735
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 121.42 54.22 6.22 60.85 0.01
|
||
|
|
REAL TIME * 146.82 SEC
|
||
|
|
DISK USED * 9.84 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: 2 Singlet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 32 conf 40 CSFs
|
||
|
|
N elec internal: 8595 conf 17737 CSFs
|
||
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
||
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
||
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -230.66699702
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 36330
|
||
|
|
|
||
|
|
Number of internal configurations: 3780
|
||
|
|
Number of singly external configurations: 1335712
|
||
|
|
Number of doubly external configurations: 3120858
|
||
|
|
Total number of contracted configurations: 4460350
|
||
|
|
Total number of uncontracted configurations: 221003885
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.25D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 203.87981897
|
||
|
|
Core energy: -294.66181197
|
||
|
|
Zeroth-order valence energy: -19.30136389
|
||
|
|
Zeroth-order total energy: -110.08335689
|
||
|
|
First-order energy: -120.58364013
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 499703 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 1.06720081 -0.02016024 -230.68715726 -0.02016024 -0.82225366 0.67D-01 0.18D+00 0.61
|
||
|
|
2 1 1 1.24774532 -0.89833226 -231.56532928 -0.87817202 0.00077425 0.67D-04 0.11D-03 1.65
|
||
|
|
3 1 1 1.24741854 -0.89862035 -231.56561737 -0.00028810 -0.00027365 0.97D-06 0.24D-06 2.70
|
||
|
|
4 1 1 1.24748667 -0.89864249 -231.56563951 -0.00002214 0.00000299 0.36D-08 0.45D-08 3.75
|
||
|
|
5 1 1 1.24748674 -0.89864251 -231.56563953 -0.00000002 -0.00000123 0.90D-10 0.26D-10 4.79
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.24748674 -0.82439649 -231.49139350
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00387679 0.00201224
|
||
|
|
Space S -0.13314778 0.06646629
|
||
|
|
Space P -0.68737192 0.17900820
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 6.1%
|
||
|
|
S 15.9% 9.0%
|
||
|
|
P 0.6% 54.3% 4.8%
|
||
|
|
|
||
|
|
Initialization: 4.0%
|
||
|
|
Other: 5.4%
|
||
|
|
|
||
|
|
Total CPU: 4.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00201224 gnorms= 0.06646629 gnormp= 0.17900820 gnorm= 1.24748674
|
||
|
|
ecorri= -0.00387679 ecorrs= -0.13314778 ecorrp= -0.68737192 ecorr= -0.89864251
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222222222/\200 0.6293927
|
||
|
|
222222222222202/0\ 0.6293926
|
||
|
|
222222222222//2\0\ 0.1919320
|
||
|
|
2222222222222//\\0 -0.1700324
|
||
|
|
222222222222/2\200 0.1567119
|
||
|
|
222222222222/0\202 -0.1567119
|
||
|
|
2222222222222002/\ 0.1388309
|
||
|
|
2222222222222020/\ -0.1388306
|
||
|
|
222222222222/\2/0\ 0.1108121
|
||
|
|
2222222222222/\/\0 0.0981682
|
||
|
|
2222222222220/\202 -0.0793726
|
||
|
|
222222222222022/0\ -0.0793725
|
||
|
|
222222222222200/2\ -0.0658168
|
||
|
|
2222222222222/\020 -0.0658164
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00201224 -0.00387679 0.89019064
|
||
|
|
Singles 0.06646629 -0.13314779 -0.29027843
|
||
|
|
Pairs 0.17900820 -0.68737192 -1.49855472
|
||
|
|
Total 1.24748674 -0.82439650 -0.89864251
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -230.66699702
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 231.57441649
|
||
|
|
One electron energy -713.72954645
|
||
|
|
Two electron energy 278.28408795
|
||
|
|
Virial quotient -0.99996210
|
||
|
|
Correlation energy -0.89864251
|
||
|
|
!RSPT2 STATE 1.2 Energy -231.565639525402
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -231.398752073654
|
||
|
|
|
||
|
|
Correlation energy -0.91285505
|
||
|
|
!RSPT3 STATE 1.2 Energy -231.579852062656
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 170.35 48.93 54.22 6.22 60.85 0.01
|
||
|
|
REAL TIME * 197.01 SEC
|
||
|
|
DISK USED * 9.84 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: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 42 conf 52 CSFs
|
||
|
|
N elec internal: 8673 conf 17815 CSFs
|
||
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
||
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
||
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
||
|
|
|
||
|
|
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 -230.84990217
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-03
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 37530
|
||
|
|
|
||
|
|
Number of internal configurations: 3896
|
||
|
|
Number of singly external configurations: 1376538
|
||
|
|
Number of doubly external configurations: 3120858
|
||
|
|
Total number of contracted configurations: 4501292
|
||
|
|
Total number of uncontracted configurations: 229050132
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.25D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 203.87981897
|
||
|
|
Core energy: -294.66181197
|
||
|
|
Zeroth-order valence energy: -12.55339460
|
||
|
|
Zeroth-order total energy: -103.33538760
|
||
|
|
First-order energy: -127.51451457
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 507596 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 1.05471666 -0.01641500 -230.86631717 -0.01641500 -0.81192433 0.55D-01 0.17D+00 0.68
|
||
|
|
2 1 1 1.22775700 -0.88106240 -231.73096457 -0.86464740 0.00109705 0.40D-04 0.11D-03 1.76
|
||
|
|
3 1 1 1.22708295 -0.88125308 -231.73115525 -0.00019068 -0.00030471 0.47D-06 0.10D-06 2.83
|
||
|
|
4 1 1 1.22712606 -0.88126728 -231.73116945 -0.00001420 0.00000385 0.59D-09 0.17D-08 3.91
|
||
|
|
5 1 1 1.22712493 -0.88126693 -231.73116910 0.00000035 -0.00000099 0.12D-10 0.28D-11 4.97
|
||
|
|
6 1 1 1.22712507 -0.88126697 -231.73116914 -0.00000004 0.00000001 0.24D-13 0.69D-13 6.04
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
6 1 1 1.22712507 -0.81312945 -231.66303162
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00371755 0.00165064
|
||
|
|
Space S -0.13421527 0.05380244
|
||
|
|
Space P -0.67519664 0.17167198
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 5.6%
|
||
|
|
S 16.2% 9.4%
|
||
|
|
P 0.5% 55.0% 4.6%
|
||
|
|
|
||
|
|
Initialization: 3.3%
|
||
|
|
Other: 5.3%
|
||
|
|
|
||
|
|
Total CPU: 6.0 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00165064 gnorms= 0.05380244 gnormp= 0.17167198 gnorm= 1.22712507
|
||
|
|
ecorri= -0.00371755 ecorrs= -0.13421527 ecorrp= -0.67519664 ecorr= -0.88126697
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222222222222202200 0.9405767
|
||
|
|
2222222222222/\/0\ 0.1781364
|
||
|
|
222222222222222000 -0.1479598
|
||
|
|
222222222222200202 -0.1479595
|
||
|
|
222222222222/0\2/\ 0.1071716
|
||
|
|
222222222222/\2/\0 0.0812715
|
||
|
|
222222222222//2\\0 0.0768290
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00165064 -0.00371754 0.87320883
|
||
|
|
Singles 0.05380244 -0.13421527 -0.29092412
|
||
|
|
Pairs 0.17167198 -0.67519662 -1.46355168
|
||
|
|
Total 1.22712507 -0.81312943 -0.88126697
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -230.84990217
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 231.18297514
|
||
|
|
One electron energy -714.01204411
|
||
|
|
Two electron energy 278.40105600
|
||
|
|
Virial quotient -1.00237126
|
||
|
|
Correlation energy -0.88126697
|
||
|
|
!RSPT2 STATE 1.1 Energy -231.731169139129
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -231.594743488287
|
||
|
|
|
||
|
|
Correlation energy -0.91401345
|
||
|
|
!RSPT3 STATE 1.1 Energy -231.763915617395
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 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 * 221.42 51.07 48.93 54.22 6.22 60.85 0.01
|
||
|
|
REAL TIME * 249.43 SEC
|
||
|
|
DISK USED * 9.84 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: 2 Singlet
|
||
|
|
Number of electrons: 42
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 32 conf 40 CSFs
|
||
|
|
N elec internal: 8595 conf 17737 CSFs
|
||
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
||
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 30
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
||
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
||
|
|
Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 )
|
||
|
|
Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 7
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -230.66699702
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02
|
||
|
|
Number of N-2 electron functions: 324
|
||
|
|
Number of N-1 electron functions: 36330
|
||
|
|
|
||
|
|
Number of internal configurations: 3780
|
||
|
|
Number of singly external configurations: 1335712
|
||
|
|
Number of doubly external configurations: 3120858
|
||
|
|
Total number of contracted configurations: 4460350
|
||
|
|
Total number of uncontracted configurations: 221003885
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.25D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 203.87981897
|
||
|
|
Core energy: -294.66181197
|
||
|
|
Zeroth-order valence energy: -12.26228708
|
||
|
|
Zeroth-order total energy: -103.04428008
|
||
|
|
First-order energy: -127.62271694
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.05 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 499703 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 1.05119590 -0.01535877 -230.68235579 -0.01535877 -0.80536154 0.51D-01 0.18D+00 0.62
|
||
|
|
2 1 1 1.22722002 -0.87521565 -231.54221267 -0.85985688 0.00070191 0.45D-04 0.78D-04 1.66
|
||
|
|
3 1 1 1.22686369 -0.87541902 -231.54241604 -0.00020337 -0.00021756 0.39D-06 0.13D-06 2.71
|
||
|
|
4 1 1 1.22691611 -0.87543585 -231.54243287 -0.00001683 0.00000199 0.10D-08 0.17D-08 3.75
|
||
|
|
5 1 1 1.22691582 -0.87543576 -231.54243278 0.00000009 -0.00000079 0.16D-10 0.56D-11 4.78
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
5 1 1 1.22691582 -0.80736101 -231.47435803
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00354188 0.00164973
|
||
|
|
Space S -0.12238842 0.05062397
|
||
|
|
Space P -0.68143072 0.17464212
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 6.1%
|
||
|
|
S 16.3% 8.6%
|
||
|
|
P 0.4% 54.0% 5.0%
|
||
|
|
|
||
|
|
Initialization: 4.2%
|
||
|
|
Other: 5.4%
|
||
|
|
|
||
|
|
Total CPU: 4.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00164973 gnorms= 0.05062397 gnormp= 0.17464212 gnorm= 1.22691582
|
||
|
|
ecorri= -0.00354188 ecorrs= -0.12238842 ecorrp= -0.68143072 ecorr= -0.87543576
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222222222/\200 0.6293927
|
||
|
|
222222222222202/0\ 0.6293926
|
||
|
|
222222222222//2\0\ 0.1919320
|
||
|
|
2222222222222//\\0 -0.1700324
|
||
|
|
222222222222/2\200 0.1567119
|
||
|
|
222222222222/0\202 -0.1567119
|
||
|
|
2222222222222002/\ 0.1388309
|
||
|
|
2222222222222020/\ -0.1388306
|
||
|
|
222222222222/\2/0\ 0.1108121
|
||
|
|
2222222222222/\/\0 0.0981682
|
||
|
|
2222222222220/\202 -0.0793726
|
||
|
|
222222222222022/0\ -0.0793725
|
||
|
|
222222222222200/2\ -0.0658168
|
||
|
|
2222222222222/\020 -0.0658164
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00164973 -0.00354188 0.86775471
|
||
|
|
Singles 0.05062397 -0.12238842 -0.26541583
|
||
|
|
Pairs 0.17464212 -0.68143071 -1.47777464
|
||
|
|
Total 1.22691582 -0.80736100 -0.87543576
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -230.66699702
|
||
|
|
Nuclear energy 203.87981897
|
||
|
|
Kinetic energy 231.59531825
|
||
|
|
One electron energy -713.82219668
|
||
|
|
Two electron energy 278.39994493
|
||
|
|
Virial quotient -0.99977165
|
||
|
|
Correlation energy -0.87543576
|
||
|
|
!RSPT2 STATE 1.2 Energy -231.542432775166
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -231.408539486676
|
||
|
|
|
||
|
|
Correlation energy -0.90981036
|
||
|
|
!RSPT3 STATE 1.2 Energy -231.576807378086
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 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 * 270.41 48.99 51.07 48.93 54.22 6.22 60.85 0.01
|
||
|
|
REAL TIME * 299.65 SEC
|
||
|
|
DISK USED * 9.84 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -231.576807378086
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-231.57680738 -231.76391562 -231.57985206 -231.76410325 -230.66699702
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|