1674 lines
71 KiB
Plaintext
1674 lines
71 KiB
Plaintext
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Working directory : /state/partition1/1193459/molpro.efVl8RTYJK/
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Global scratch directory : /state/partition1/1193459/molpro.efVl8RTYJK/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1193459/molpro.efVl8RTYJK/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation including sigma and sig
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memory,2000,m
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file,2,acet_sa3cas6_avtz_au.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 0.18807702
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C 0.00000000 2.42007545 -1.31764698
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C 0.00000000 -2.42007545 -1.31764698
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O 0.00000000 0.00000000 2.48269094
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H 0.00000000 4.03690733 -0.05185132
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H 0.00000000 -4.03690733 -0.05185132
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H 1.66061256 2.48420530 -2.53995285
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H -1.66061256 2.48420530 -2.53995285
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H 1.66061256 -2.48420530 -2.53995285
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H -1.66061256 -2.48420530 -2.53995285}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,4,5,1
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closed,7,1,4,1
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wf,32,1,0
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wf,32,4,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,32,1,0}
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{RS3,shift=0.3
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wf,32,4,0}
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{RS3,shift=0.3
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wf,32,4,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,4,0
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state,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= 0.10 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 * acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2,2A2 calculation including sig
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64 bit serial version DATE: 19-Dec-21 TIME: 10:43:31
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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 acet_sa3cas6_avtz_au.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -1.29338364 -0.69513869 0.85930303
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -1.26323991
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_HOMO = 5.30000000
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_EHOMO = -0.40853964
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_LUMO = 3.20000000
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_ELUMO = 0.15824380
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_ENERGY(1:3) = -192.08703671 -191.91182829 -191.81293338
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 119.67599834
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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 = 02-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/ACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:04
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 14.25972316 14.25972316 14.25972316
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -5.08528816 -5.08528816 -5.08528816
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.29410740
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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 20.02 500 610 700 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 * 0.13 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.50 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 0.188077020
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2 C 6.00 0.000000000 2.420075450 -1.317646980
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3 C 6.00 0.000000000 -2.420075450 -1.317646980
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4 O 8.00 0.000000000 0.000000000 2.482690940
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5 H 1.00 0.000000000 4.036907330 -0.051851320
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6 H 1.00 0.000000000 -4.036907330 -0.051851320
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7 H 1.00 1.660612560 2.484205300 -2.539952850
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8 H 1.00 -1.660612560 2.484205300 -2.539952850
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9 H 1.00 1.660612560 -2.484205300 -2.539952850
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10 H 1.00 -1.660612560 -2.484205300 -2.539952850
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Bond lengths in Bohr (Angstrom)
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1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793
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( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134)
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2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793
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( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134)
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Bond angles
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1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918
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1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267
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3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820
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6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224
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NUCLEAR CHARGE: 32
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 119.67599834
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Eigenvalues of metric
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1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03
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2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02
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3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03
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4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-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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2099.773 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.74 SEC, REAL TIME: 9.00 SEC
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SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 4.00 SEC, REAL TIME: 5.30 SEC
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FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 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 1693.82 500 700 610 900 950 970 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 20.02 500 610 700 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 * 25.39 25.25 0.01
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REAL TIME * 30.94 SEC
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DISK USED * 5.81 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: 13 ( 7 1 4 1 )
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Number of active orbitals: 6 ( 2 3 1 0 )
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Number of external orbitals: 303 ( 98 64 86 55 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 56 (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=4
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Number of states: 2
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Number of CSFs: 39 (104 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1644 ( 21 closed/active, 1149 closed/virtual, 0 active/active, 474 active/virtual )
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Total number of variables: 1956
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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 -191.93726613 -191.93726613 -0.00000000 0.00000001 0.00000000 0.00000000 0.16E-07 3.50
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.11E-08)
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Final energy: -191.93726613
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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 0.99826
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2.1 2.00000 0.00000 1 1 s 1.00053
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3.1 2.00000 0.00000 2 1 s 1.00103
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4.1 2.00000 0.00000 4 2 s 0.86260 4 1 pz 0.28687
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5.1 2.00000 0.00000 1 2 s 0.41189 2 2 s 0.67285 4 2 s -0.33334 7 1 s 0.37234
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6.1 2.00000 0.00000 1 2 s -0.54387 1 1 pz 0.25928 2 2 s 0.30131 2 1 py 0.49843
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5 1 s 0.40407 7 1 s 0.43114
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7.1 2.00000 0.00000 2 1 pz 0.60244 2 1 py 0.27701 5 1 s 0.64489 5 3 s -0.30355
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7 1 s -0.51249
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8.1 1.00000 0.00000 1 2 s -0.36479 1 1 pz -0.58726 4 1 pz 0.76810
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9.1 1.00000 0.00000 1 2 s -0.91666 1 4 s -0.55649 1 5 s -0.97984 1 1 pz -1.14467
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2 4 s 0.28772 2 5 s 0.41518 4 2 s 0.67275 4 4 s 0.60285
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4 5 s 0.62497 4 1 pz -1.26157
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1.2 2.00000 0.00000 2 1 px 0.64757 7 1 s 0.80859 7 3 s -0.42199
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2.2 1.00000 0.00000 1 1 px 0.43191 4 1 px 0.80938
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3.2 1.00000 0.00000 1 1 px 0.85729 4 1 px -0.62369 7 1 s -0.34031
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4.2 1.00000 0.00000 1 4 px 1.58450 2 4 px -1.44555 5 3 px 0.26027 7 4 s 3.03006
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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 1 1 py 0.28156 2 2 s 0.79965 5 1 s 0.36315 7 1 s 0.46163
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3.3 2.00000 0.00000 1 1 py 0.50241 2 4 s -0.31364 2 1 pz 0.58147 7 1 s -0.56985
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7 3 s 0.28826
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4.3 2.00000 0.00000 1 1 py -0.35997 2 4 s 0.32343 2 1 py 0.62926 2 1 pz 0.27287
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5 1 s 0.73471 5 3 s -0.37482 7 1 s -0.25199
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5.3 1.00000 0.00000 4 1 py 0.93168 5 3 s 0.25513
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1.4 2.00000 0.00000 2 1 px 0.68412 7 1 s 0.85593 7 3 s -0.38270
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CI Coefficients of symmetry 1
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=============================
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20 200 2 0.95564545
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20 ab0 2 0.15431145
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20 ba0 2 -0.15431145
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20 020 2 -0.15106214
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02 200 2 -0.06251373
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ba ab0 2 0.05158521
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ab ba0 2 0.05158521
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Energy: -192.08703671
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CI Coefficients of symmetry 4
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=============================
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20 20a b 0.09092223 -0.68943745
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20 20b a -0.09092223 0.68943745
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20 2b0 a 0.68881320 0.09385732
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20 2a0 b -0.68881320 -0.09385732
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20 b20 a 0.10661660 0.00133583
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20 a20 b -0.10661660 -0.00133583
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20 02a b -0.00694283 0.06427265
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20 02b a 0.00694283 -0.06427265
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20 bab a -0.01598638 0.05238444
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20 aba b -0.01598638 0.05238444
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Energy: -191.91182829 -191.81293338
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -192.087036708456
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Nuclear energy 119.67599834
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Kinetic energy 192.46305407
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One electron energy -498.49719003
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Two electron energy 186.73415499
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Virial ratio 1.99804629
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.29338366
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Dipole moment /Debye 0.00000000 0.00000000 -3.28723804
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -191.911828287720
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.63833816
|
|
One electron energy -498.12213324
|
|
Two electron energy 186.53430661
|
|
Virial ratio 1.99622863
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.69513871
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.76675064
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -191.812933382325
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 190.77361689
|
|
One electron energy -491.09855850
|
|
Two electron energy 179.60962678
|
|
Virial ratio 2.00544790
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.85930304
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.18398741
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.293383658675 au = -3.287238039216 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.695138710643 au = -1.766750644197 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> 0.859303037445 au = 2.183987413909 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.66979 4 1 s 0.99826
|
|
2.1 2.00000 -11.33858 1 1 s 1.00053
|
|
3.1 2.00000 -11.26242 2 1 s 1.00103
|
|
4.1 2.00000 -1.23823 4 2 s 0.86260 4 1 pz 0.28687
|
|
5.1 2.00000 -1.06852 1 2 s 0.41189 2 2 s 0.67285 4 2 s -0.33334 7 1 s 0.37234
|
|
6.1 2.00000 -0.73910 1 2 s -0.54387 1 1 pz 0.25928 2 2 s 0.30131 2 1 py 0.49843
|
|
5 1 s 0.40407 7 1 s 0.43114
|
|
7.1 2.00000 -0.61615 2 1 pz 0.60244 2 1 py 0.27701 5 1 s 0.64489 5 3 s -0.30355
|
|
7 1 s -0.51249
|
|
8.1 1.98151 -0.96500 1 2 s -0.36330 1 1 pz -0.58540 4 1 pz 0.77016
|
|
9.1 0.01889 0.96237 1 2 s -0.91725 1 4 s -0.55624 1 5 s -0.97963 1 1 pz -1.14562
|
|
2 4 s 0.28764 2 5 s 0.41508 4 2 s 0.67241 4 4 s 0.60301
|
|
4 5 s 0.62492 4 1 pz -1.26032
|
|
1.2 2.00000 -0.62198 2 1 px 0.64757 7 1 s 0.80859 7 3 s -0.42199
|
|
2.2 1.94294 -0.61220 1 1 px 0.40423 4 1 px 0.82919
|
|
3.2 0.33833 0.04049 1 1 px -0.38052 1 4 px 1.45896 2 4 px -1.34389 7 4 s 2.85494
|
|
4.2 0.38532 0.05949 1 1 px 0.79380 1 4 px 0.64537 2 4 px -0.54718 4 1 px -0.58702
|
|
7 1 s -0.35051 7 4 s 1.02416
|
|
1.3 2.00000 -11.26243 2 1 s 1.00030
|
|
2.3 2.00000 -0.98948 1 1 py 0.28156 2 2 s 0.79965 5 1 s 0.36315 7 1 s 0.46163
|
|
3.3 2.00000 -0.64823 1 1 py 0.50241 2 4 s -0.31364 2 1 pz 0.58147 7 1 s -0.56985
|
|
7 3 s 0.28826
|
|
4.3 2.00000 -0.55458 1 1 py -0.35997 2 4 s 0.32343 2 1 py 0.62926 2 1 pz 0.27287
|
|
5 1 s 0.73471 5 3 s -0.37482 7 1 s -0.25199
|
|
5.3 1.33302 -0.36769 4 1 py 0.93168 5 3 s 0.25513
|
|
1.4 2.00000 -0.57855 2 1 px 0.68412 7 1 s 0.85593 7 3 s -0.38270
|
|
|
|
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
|
|
=============================
|
|
|
|
20 200 2 0.94439318
|
|
20 b0a 2 -0.18224206
|
|
20 a0b 2 0.18224206
|
|
20 002 2 -0.12661387
|
|
02 200 2 -0.06148210
|
|
20 ba0 2 0.05323452
|
|
20 ab0 2 -0.05323452
|
|
|
|
Energy: -192.08703671
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
20 20b a 0.63398394 0.29390062
|
|
20 20a b -0.63398394 -0.29390062
|
|
20 2b0 a -0.29182532 0.63245960
|
|
20 2a0 b 0.29182532 -0.63245960
|
|
20 b02 a 0.06945863 0.01615341
|
|
20 a02 b -0.06945863 -0.01615341
|
|
20 0b2 a 0.00759925 -0.06288821
|
|
20 0a2 b -0.00759925 0.06288821
|
|
|
|
Energy: -191.91182829 -191.81293338
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 31.57 6.18 25.25 0.01
|
|
REAL TIME * 37.79 SEC
|
|
DISK USED * 5.81 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: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 6165 conf 18858 CSFs
|
|
N-2 el internal: 3294 conf 13350 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: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 86 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.56 sec, npass= 1 Memory used: 3.48 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.08703671
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 18858
|
|
|
|
Number of internal configurations: 2735
|
|
Number of singly external configurations: 1450918
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 4040424
|
|
Total number of uncontracted configurations: 156406664
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -16.48381062
|
|
Zeroth-order total energy: -105.38082978
|
|
First-order energy: -86.70620693
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1719538 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 377844 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 1.03370560 -0.01011168 -192.09714839 -0.01011168 -0.64850105 0.34D-01 0.13D+00 4.02
|
|
2 1 1 1.16567025 -0.68846976 -192.77550647 -0.67835808 0.00274016 0.82D-03 0.36D-03 5.25
|
|
3 1 1 1.16218102 -0.69033727 -192.77737398 -0.00186752 -0.00213271 0.41D-04 0.79D-05 6.49
|
|
4 1 1 1.16254045 -0.69054776 -192.77758447 -0.00021049 0.00020584 0.25D-05 0.48D-06 7.72
|
|
5 1 1 1.16257645 -0.69056406 -192.77760077 -0.00001630 -0.00009071 0.19D-06 0.23D-07 8.95
|
|
6 1 1 1.16258022 -0.69056559 -192.77760229 -0.00000153 0.00001285 0.17D-07 0.19D-08 10.18
|
|
7 1 1 1.16258318 -0.69056647 -192.77760318 -0.00000088 -0.00000535 0.18D-08 0.13D-09 11.41
|
|
8 1 1 1.16258306 -0.69056642 -192.77760313 0.00000005 0.00000096 0.20D-09 0.13D-10 12.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.16258306 -0.64179150 -192.72882821
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00403022 0.00194033
|
|
Space S -0.09534967 0.03111957
|
|
Space P -0.54241162 0.12952315
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 8.2% 4.4%
|
|
P 0.3% 49.8% 3.9%
|
|
|
|
Initialization: 29.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 12.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00194033 gnorms= 0.03111957 gnormp= 0.12952315 gnorm= 1.16258306
|
|
ecorri= -0.00403022 ecorrs= -0.09534967 ecorrp= -0.54241162 ecorr= -0.69056642
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220022222 0.9443932
|
|
2222202/0\22222 0.2577291
|
|
222220200222222 -0.1266139
|
|
2222/\2/0\22222 -0.0776028
|
|
2222202/\022222 -0.0752850
|
|
222202220022222 -0.0614821
|
|
2222/\220022222 0.0582336
|
|
22222020/\22222 0.0577463
|
|
|
|
|
|
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 0.00194033 -0.00403021 0.68189298
|
|
Singles 0.03111957 -0.09534938 -0.20519181
|
|
Pairs 0.12952315 -0.54241151 -1.16726759
|
|
Total 1.16258306 -0.64179110 -0.69056642
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.08703671
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.50112761
|
|
One electron energy -497.48752409
|
|
Two electron energy 185.03392262
|
|
Virial quotient -1.00143623
|
|
Correlation energy -0.69056642
|
|
!RSPT2 STATE 1.1 Energy -192.777603127308
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.13566271
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.88637762
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.707578211045
|
|
|
|
Correlation energy -0.72143099
|
|
!RSPT3 STATE 1.1 Energy -192.808467699038
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 69.79 38.22 6.18 25.25 0.01
|
|
REAL TIME * 77.85 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 27 conf 39 CSFs
|
|
N elec internal: 4650 conf 9535 CSFs
|
|
N-1 el internal: 4635 conf 16572 CSFs
|
|
N-2 el internal: 1938 conf 12749 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -191.91182829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-05
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 16572
|
|
|
|
Number of internal configurations: 2344
|
|
Number of singly external configurations: 1271084
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 3860199
|
|
Total number of uncontracted configurations: 149135153
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -16.09545851
|
|
Zeroth-order total energy: -104.99247767
|
|
First-order energy: -86.91935061
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.04209217 -0.01262765 -191.92445594 -0.01262765 -0.66068660 0.42D-01 0.14D+00 0.42
|
|
2 1 1 1.17972967 -0.70965741 -192.62148570 -0.69702976 0.00124881 0.82D-03 0.39D-03 1.52
|
|
3 1 1 1.17582536 -0.71154776 -192.62337604 -0.00189034 -0.00191113 0.29D-04 0.92D-05 2.63
|
|
4 1 1 1.17646544 -0.71183154 -192.62365982 -0.00028378 0.00008701 0.14D-05 0.44D-06 3.75
|
|
5 1 1 1.17648051 -0.71184022 -192.62366850 -0.00000868 -0.00006746 0.83D-07 0.20D-07 4.85
|
|
6 1 1 1.17649685 -0.71184528 -192.62367357 -0.00000507 0.00000407 0.60D-08 0.14D-08 5.95
|
|
7 1 1 1.17649844 -0.71184580 -192.62367409 -0.00000052 -0.00000329 0.41D-09 0.84D-10 7.04
|
|
8 1 1 1.17649909 -0.71184597 -192.62367425 -0.00000017 0.00000023 0.36D-10 0.68D-11 8.14
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17649909 -0.65889624 -192.57072453
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00726126 0.00414627
|
|
Space S -0.11160497 0.04112283
|
|
Space P -0.54003001 0.13122999
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 10.4% 6.6%
|
|
P 0.4% 69.3% 5.7%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 8.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00414627 gnorms= 0.04112283 gnormp= 0.13122999 gnorm= 1.17649909
|
|
ecorri= -0.00726126 ecorrs= -0.11160497 ecorrp= -0.54003001 ecorr= -0.71184597
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220/222\2 0.8965890
|
|
22222022/0222\2 -0.4127025
|
|
2222202/02222\2 0.0982295
|
|
222202220/222\2 -0.0636789
|
|
2222202//\222\2 -0.0592885
|
|
2222/\2/02222\2 0.0511676
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
50 4.2 3.2 15.2 15.2 1 1 1 -0.12614119
|
|
50 4.2 3.2 15.2 28.2 1 1 1 0.11266804
|
|
50 4.2 3.2 28.2 28.2 1 1 1 -0.09158315
|
|
50 4.2 3.2 25.2 28.2 1 1 1 0.08422669
|
|
50 4.2 3.2 8.2 15.2 1 1 1 -0.08369162
|
|
50 4.2 3.2 15.2 25.2 1 1 1 -0.07736913
|
|
50 4.2 3.2 24.2 28.2 1 1 1 0.07410828
|
|
50 4.2 3.2 64.1 64.1 1 1 1 -0.06784406
|
|
50 4.2 3.2 15.2 24.2 1 1 1 -0.06588872
|
|
50 4.2 3.2 36.1 36.1 1 1 1 -0.06267899
|
|
45 3.2 3.2 15.2 15.2 1 1 1 -0.06234702
|
|
50 4.2 3.2 8.2 28.2 1 1 1 0.06180278
|
|
52 4.2 4.2 15.2 15.2 1 1 1 -0.05863161
|
|
50 4.2 3.2 8.2 8.2 1 1 1 -0.05800002
|
|
45 3.2 3.2 15.2 28.2 1 1 1 0.05672889
|
|
50 4.2 3.2 27.1 27.1 1 1 1 0.05589208
|
|
50 4.2 3.2 36.1 64.1 1 1 1 0.05514855
|
|
50 4.2 3.2 15.2 22.2 1 1 1 0.05402612
|
|
50 4.2 3.2 16.2 16.2 1 1 1 0.05197333
|
|
52 4.2 4.2 15.2 28.2 1 1 1 0.05139788
|
|
50 4.2 3.2 8.2 25.2 1 1 1 -0.05085104
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00414627 -0.00726125 0.69615613
|
|
Singles 0.04112283 -0.11160481 -0.24114720
|
|
Pairs 0.13122999 -0.54002992 -1.16685489
|
|
Total 1.17649909 -0.65889598 -0.71184597
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.91182829
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.74756076
|
|
One electron energy -497.15010778
|
|
Two electron energy 184.85043519
|
|
Virial quotient -0.99935726
|
|
Correlation energy -0.71184597
|
|
!RSPT2 STATE 1.4 Energy -192.623674254661
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.57934242
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.47244511
|
|
|
|
!RSPT expec <1.4|H|1.4> -192.531873993039
|
|
|
|
Correlation energy -0.72948317
|
|
!RSPT3 STATE 1.4 Energy -192.641311460583
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 101.16 31.37 38.22 6.18 25.25 0.01
|
|
REAL TIME * 110.63 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 27 conf 39 CSFs
|
|
N elec internal: 4650 conf 9535 CSFs
|
|
N-1 el internal: 4635 conf 16572 CSFs
|
|
N-2 el internal: 1938 conf 12749 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -191.81293338
|
|
1 -191.91182829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-03
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 16572
|
|
|
|
Number of internal configurations: 2344
|
|
Number of singly external configurations: 1271084
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 3860199
|
|
Total number of uncontracted configurations: 149135153
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D+00 FXMAX= 0.72D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -20.56113134
|
|
Zeroth-order total energy: -109.45815050
|
|
First-order energy: -82.35478288
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 365289 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.04799953 -0.01439986 -191.82733324 -0.01439986 -0.61096801 0.48D-01 0.11D+00 0.58
|
|
2 1 2 1.16887770 -0.68224874 -192.49518213 -0.66784888 -0.00049584 0.68D-03 0.24D-03 1.69
|
|
3 1 2 1.17550439 -0.68688260 -192.49981598 -0.00463386 -0.00152620 0.24D-04 0.47D-05 2.79
|
|
4 1 2 1.17609588 -0.68713567 -192.50006905 -0.00025307 -0.00006667 0.24D-05 0.26D-06 3.89
|
|
5 1 2 1.17619304 -0.68716913 -192.50010251 -0.00003346 -0.00005449 0.19D-06 0.29D-07 4.99
|
|
6 1 2 1.17621559 -0.68717630 -192.50010968 -0.00000717 -0.00000586 0.32D-07 0.24D-08 6.09
|
|
7 1 2 1.17622261 -0.68717839 -192.50011177 -0.00000209 -0.00000309 0.31D-08 0.42D-09 7.18
|
|
8 1 2 1.17622482 -0.68717904 -192.50011242 -0.00000065 -0.00000053 0.56D-09 0.42D-10 8.31
|
|
9 1 2 1.17622557 -0.68717926 -192.50011265 -0.00000022 -0.00000024 0.61D-10 0.76D-11 9.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.17622557 -0.63431159 -192.44724497
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01229994 0.00780500
|
|
Space S -0.12613084 0.04876880
|
|
Space P -0.49588081 0.11965177
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 10.3% 6.5%
|
|
P 0.3% 68.4% 6.0%
|
|
|
|
Initialization: 1.6%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 9.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00780500 gnorms= 0.04876880 gnormp= 0.11965177 gnorm= 1.17622557
|
|
ecorri= -0.01229994 ecorrs= -0.12613084 ecorrp= -0.49588081 ecorr= -0.68717926
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/0222\2 0.8944329
|
|
222220220/222\2 0.4156383
|
|
22222020/2222\2 -0.0889370
|
|
2222/\2//\222\2 0.0623751
|
|
22220222/0222\2 -0.0607627
|
|
2222/\2/\/222\2 0.0547717
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00780500 -0.01229994 0.66052894
|
|
Singles 0.04876880 -0.12613076 -0.27328673
|
|
Pairs 0.11965177 -0.49588078 -1.07442148
|
|
Total 1.17622557 -0.63431147 -0.68717926
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.81293338
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 191.86517378
|
|
One electron energy -491.98920507
|
|
Two electron energy 179.81309409
|
|
Virial quotient -1.00330930
|
|
Correlation energy -0.68717926
|
|
!RSPT2 STATE 2.4 Energy -192.500112646362
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.65261059
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.65866203
|
|
|
|
!RSPT expec <2.4|H|2.4> -192.419433055057
|
|
|
|
Correlation energy -0.71338047
|
|
!RSPT3 STATE 2.4 Energy -192.526313848842
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 134.06 32.89 31.37 38.22 6.18 25.25 0.01
|
|
REAL TIME * 144.79 SEC
|
|
DISK USED * 5.81 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: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 6165 conf 18858 CSFs
|
|
N-2 el internal: 3294 conf 13350 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: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.08703671
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 18858
|
|
|
|
Number of internal configurations: 2735
|
|
Number of singly external configurations: 1450918
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 4040424
|
|
Total number of uncontracted configurations: 156406664
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.44D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -10.55133909
|
|
Zeroth-order total energy: -99.44835825
|
|
First-order energy: -92.63867846
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1719538 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 377844 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 1.03025954 -0.00907786 -192.09611457 -0.00907786 -0.64493092 0.30D-01 0.13D+00 0.46
|
|
2 1 1 1.16274954 -0.68481701 -192.77185372 -0.67573915 0.00213542 0.60D-03 0.33D-03 1.70
|
|
3 1 1 1.15918259 -0.68643471 -192.77347142 -0.00161770 -0.00191165 0.27D-04 0.63D-05 2.92
|
|
4 1 1 1.15956989 -0.68663727 -192.77367398 -0.00020256 0.00014822 0.13D-05 0.37D-06 4.16
|
|
5 1 1 1.15959942 -0.68665031 -192.77368701 -0.00001304 -0.00007363 0.88D-07 0.15D-07 5.40
|
|
6 1 1 1.15960549 -0.68665241 -192.77368912 -0.00000210 0.00000796 0.61D-08 0.12D-08 6.66
|
|
7 1 1 1.15960779 -0.68665308 -192.77368978 -0.00000067 -0.00000387 0.52D-09 0.70D-10 7.90
|
|
8 1 1 1.15960790 -0.68665309 -192.77368980 -0.00000002 0.00000051 0.45D-10 0.59D-11 9.11
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15960790 -0.63877072 -192.72580743
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00381273 0.00166323
|
|
Space S -0.09301487 0.02867350
|
|
Space P -0.54194312 0.12927117
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 11.6% 6.1%
|
|
P 0.4% 69.4% 5.4%
|
|
|
|
Initialization: 1.6%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 9.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166323 gnorms= 0.02867350 gnormp= 0.12927117 gnorm= 1.15960790
|
|
ecorri= -0.00381273 ecorrs= -0.09301487 ecorrp= -0.54194312 ecorr= -0.68665309
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220022222 0.9443932
|
|
2222202/0\22222 0.2577291
|
|
222220200222222 -0.1266139
|
|
2222/\2/0\22222 -0.0776028
|
|
2222202/\022222 -0.0752850
|
|
222202220022222 -0.0614821
|
|
2222/\220022222 0.0582336
|
|
22222020/\22222 0.0577463
|
|
|
|
|
|
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 0.00166323 -0.00381273 0.67845574
|
|
Singles 0.02867350 -0.09301469 -0.19997437
|
|
Pairs 0.12927117 -0.54194303 -1.16513446
|
|
Total 1.15960790 -0.63877045 -0.68665309
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.08703671
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.55368770
|
|
One electron energy -497.59368858
|
|
Two electron energy 185.14400044
|
|
Virial quotient -1.00114255
|
|
Correlation energy -0.68665309
|
|
!RSPT2 STATE 1.1 Energy -192.773689802864
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.16599773
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.96347652
|
|
|
|
!RSPT expec <1.1|H|1.1> -192.708287828986
|
|
|
|
Correlation energy -0.72040770
|
|
!RSPT3 STATE 1.1 Energy -192.807444412158
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 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 * 168.88 34.82 32.89 31.37 38.22 6.18 25.25 0.01
|
|
REAL TIME * 180.93 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 27 conf 39 CSFs
|
|
N elec internal: 4650 conf 9535 CSFs
|
|
N-1 el internal: 4635 conf 16572 CSFs
|
|
N-2 el internal: 1938 conf 12749 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -191.91182829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-05
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 16572
|
|
|
|
Number of internal configurations: 2344
|
|
Number of singly external configurations: 1271084
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 3860199
|
|
Total number of uncontracted configurations: 149135153
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -10.39559036
|
|
Zeroth-order total energy: -99.29260953
|
|
First-order energy: -92.61921876
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 365289 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 1.03474801 -0.01042440 -191.92225269 -0.01042440 -0.65043095 0.35D-01 0.13D+00 0.42
|
|
2 1 1 1.16991508 -0.69682009 -192.60864838 -0.68639569 0.00088159 0.56D-03 0.32D-03 1.51
|
|
3 1 1 1.16605039 -0.69833383 -192.61016212 -0.00151374 -0.00164804 0.18D-04 0.63D-05 2.62
|
|
4 1 1 1.16660060 -0.69857222 -192.61040050 -0.00023839 0.00006065 0.69D-06 0.28D-06 3.74
|
|
5 1 1 1.16661554 -0.69857975 -192.61040804 -0.00000754 -0.00005402 0.38D-07 0.11D-07 4.84
|
|
6 1 1 1.16662688 -0.69858336 -192.61041164 -0.00000360 0.00000258 0.21D-08 0.73D-09 5.97
|
|
7 1 1 1.16662841 -0.69858376 -192.61041205 -0.00000040 -0.00000245 0.15D-09 0.38D-10 7.07
|
|
8 1 1 1.16662877 -0.69858385 -192.61041213 -0.00000009 0.00000013 0.96D-11 0.29D-11 8.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.16662877 -0.64859521 -192.56042350
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00649571 0.00315135
|
|
Space S -0.10538057 0.03437390
|
|
Space P -0.53671893 0.12910352
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 10.3% 6.9%
|
|
P 0.4% 69.2% 5.8%
|
|
|
|
Initialization: 1.7%
|
|
Other: 3.8%
|
|
|
|
Total CPU: 8.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00315135 gnorms= 0.03437390 gnormp= 0.12910352 gnorm= 1.16662877
|
|
ecorri= -0.00649571 ecorrs= -0.10538057 ecorrp= -0.53671893 ecorr= -0.69858385
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220/222\2 0.8965890
|
|
22222022/0222\2 -0.4127025
|
|
2222202/02222\2 0.0982295
|
|
222202220/222\2 -0.0636789
|
|
2222202//\222\2 -0.0592885
|
|
2222/\2/02222\2 0.0511676
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
50 4.2 3.2 15.2 15.2 1 1 1 -0.13066638
|
|
50 4.2 3.2 15.2 28.2 1 1 1 0.11504864
|
|
50 4.2 3.2 28.2 28.2 1 1 1 -0.09824888
|
|
50 4.2 3.2 8.2 15.2 1 1 1 -0.08573821
|
|
50 4.2 3.2 25.2 28.2 1 1 1 0.08296656
|
|
50 4.2 3.2 15.2 25.2 1 1 1 -0.07870363
|
|
50 4.2 3.2 24.2 28.2 1 1 1 0.07276518
|
|
50 4.2 3.2 64.1 64.1 1 1 1 -0.06724463
|
|
50 4.2 3.2 15.2 24.2 1 1 1 -0.06714471
|
|
45 3.2 3.2 15.2 15.2 1 1 1 -0.06703383
|
|
50 4.2 3.2 36.1 36.1 1 1 1 -0.06555597
|
|
50 4.2 3.2 8.2 28.2 1 1 1 0.06403897
|
|
50 4.2 3.2 8.2 8.2 1 1 1 -0.06055937
|
|
45 3.2 3.2 15.2 28.2 1 1 1 0.05970744
|
|
52 4.2 4.2 15.2 15.2 1 1 1 -0.05928770
|
|
50 4.2 3.2 15.2 22.2 1 1 1 0.05496285
|
|
50 4.2 3.2 36.1 64.1 1 1 1 0.05490368
|
|
45 3.2 3.2 28.2 28.2 1 1 1 -0.05194295
|
|
52 4.2 4.2 15.2 28.2 1 1 1 0.05143880
|
|
50 4.2 3.2 19.2 19.2 1 1 1 -0.05070654
|
|
50 4.2 3.2 8.2 25.2 1 1 1 -0.05050085
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00315135 -0.00649569 0.68459097
|
|
Singles 0.03437390 -0.10538047 -0.22700485
|
|
Pairs 0.12910352 -0.53671887 -1.15616997
|
|
Total 1.16662877 -0.64859503 -0.69858385
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.91182829
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 192.78541937
|
|
One electron energy -497.26362864
|
|
Two electron energy 184.97721817
|
|
Virial quotient -0.99909222
|
|
Correlation energy -0.69858385
|
|
!RSPT2 STATE 1.4 Energy -192.610412133175
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.60763011
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.54434054
|
|
|
|
!RSPT expec <1.4|H|1.4> -192.535452771778
|
|
|
|
Correlation energy -0.72753827
|
|
!RSPT3 STATE 1.4 Energy -192.639366557390
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 200.62 31.73 34.82 32.89 31.37 38.22 6.18 25.25 0.01
|
|
REAL TIME * 214.11 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 32
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 27 conf 39 CSFs
|
|
N elec internal: 4650 conf 9535 CSFs
|
|
N-1 el internal: 4635 conf 16572 CSFs
|
|
N-2 el internal: 1938 conf 12749 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 3 1 0 )
|
|
Number of external orbitals: 303 ( 98 64 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -191.81293338
|
|
1 -191.91182829
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-03
|
|
Number of N-2 electron functions: 224
|
|
Number of N-1 electron functions: 16572
|
|
|
|
Number of internal configurations: 2344
|
|
Number of singly external configurations: 1271084
|
|
Number of doubly external configurations: 2586771
|
|
Total number of contracted configurations: 3860199
|
|
Total number of uncontracted configurations: 149135153
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D+00 FXMAX= 0.72D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 119.67599834
|
|
Core energy: -208.57301750
|
|
Zeroth-order valence energy: -14.87060485
|
|
Zeroth-order total energy: -103.76762401
|
|
First-order energy: -88.04530937
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1459752 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 365289 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.04038201 -0.01211460 -191.82504799 -0.01211460 -0.60229812 0.40D-01 0.11D+00 0.61
|
|
2 1 2 1.15835659 -0.66958684 -192.48252022 -0.65747224 -0.00063004 0.44D-03 0.22D-03 1.75
|
|
3 1 2 1.16450008 -0.67377855 -192.48671193 -0.00419171 -0.00130086 0.13D-04 0.34D-05 2.85
|
|
4 1 2 1.16500072 -0.67398685 -192.48692024 -0.00020831 -0.00005443 0.54D-06 0.16D-06 3.96
|
|
5 1 2 1.16506361 -0.67400828 -192.48694167 -0.00002143 -0.00004073 0.30D-07 0.83D-08 5.06
|
|
6 1 2 1.16507413 -0.67401163 -192.48694501 -0.00000335 -0.00000375 0.19D-08 0.53D-09 6.16
|
|
7 1 2 1.16507669 -0.67401236 -192.48694574 -0.00000073 -0.00000186 0.13D-09 0.37D-10 7.30
|
|
8 1 2 1.16507720 -0.67401250 -192.48694588 -0.00000014 -0.00000025 0.98D-11 0.28D-11 8.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.16507720 -0.62448934 -192.43742272
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01100875 0.00579295
|
|
Space S -0.11923193 0.04091520
|
|
Space P -0.49424866 0.11836905
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 10.6% 6.5%
|
|
P 0.4% 67.6% 5.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.7%
|
|
|
|
Total CPU: 8.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00579295 gnorms= 0.04091520 gnormp= 0.11836905 gnorm= 1.16507720
|
|
ecorri= -0.01100875 ecorrs= -0.11923193 ecorrp= -0.49424866 ecorr= -0.67401250
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/0222\2 0.8944329
|
|
222220220/222\2 0.4156383
|
|
22222020/2222\2 -0.0889370
|
|
2222/\2//\222\2 0.0623751
|
|
22220222/0222\2 -0.0607627
|
|
2222/\2/\/222\2 0.0547717
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00579295 -0.01100874 0.65024881
|
|
Singles 0.04091520 -0.11923182 -0.25737436
|
|
Pairs 0.11836905 -0.49424861 -1.06688694
|
|
Total 1.16507720 -0.62448917 -0.67401250
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -191.81293338
|
|
Nuclear energy 119.67599834
|
|
Kinetic energy 191.77489107
|
|
One electron energy -491.80771135
|
|
Two electron energy 179.64476714
|
|
Virial quotient -1.00371297
|
|
Correlation energy -0.67401250
|
|
!RSPT2 STATE 2.4 Energy -192.486945877900
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.66417364
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.68805043
|
|
|
|
!RSPT expec <2.4|H|2.4> -192.421855323496
|
|
|
|
Correlation energy -0.70944110
|
|
!RSPT3 STATE 2.4 Energy -192.522374484542
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1751.57 500 700 610 900 950 970 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 20.02 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 232.63 32.01 31.73 34.82 32.89 31.37 38.22 6.18 25.25 0.01
|
|
REAL TIME * 247.51 SEC
|
|
DISK USED * 5.81 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -192.522374484542
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-192.52237448 -192.63936656 -192.80744441 -192.52631385 -192.64131146 -192.80846770 -191.81293338
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|