1223 lines
53 KiB
Plaintext
1223 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1193457/molpro.exPNbj64RH/
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Global scratch directory : /state/partition1/1193457/molpro.exPNbj64RH/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1193457/molpro.exPNbj64RH/
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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= 0.01 sec
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***,acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1 calculation including sigma and sigma*
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memory,2000,m
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file,2,acet_sa2cas6_avtz_a1.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,9,3,6,1
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closed,7,1,4,1
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wf,32,1,0
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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,32,1,0
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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,32,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 1A1,2A1 calculation including sigma a
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64 bit serial version DATE: 19-Dec-21 TIME: 10:22:32
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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_sa2cas6_avtz_a1.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -1.50892156 -0.46128467
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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(1:2) = -192.09177786 -191.83342435
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 13.95526796 13.95526796
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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) = -5.08528816 -5.08528816
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = 0.07624456
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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 * 0.12 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: 6.79 SEC, REAL TIME: 9.06 SEC
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SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.28 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 * 25.42 25.30 0.01
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REAL TIME * 34.58 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 2 2 0 )
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Number of external orbitals: 303 ( 98 65 85 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: 2
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Number of CSFs: 55 (112 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: 0.50000 0.50000
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Number of orbital rotations: 1666 ( 24 closed/active, 1146 closed/virtual, 0 active/active, 496 active/virtual )
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Total number of variables: 1890
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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 10 4 0 -191.96260110 -191.96260110 -0.00000000 0.00000024 0.00000000 0.00000000 0.43E-06 3.58
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|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.66E-10)
|
||
|
|
Final energy: -191.96260110
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 4 1 s 0.99824
|
||
|
|
2.1 2.00000 0.00000 1 1 s 1.00059
|
||
|
|
3.1 2.00000 0.00000 2 1 s 1.00099
|
||
|
|
4.1 2.00000 0.00000 1 2 s 0.25048 4 2 s 0.85502 4 1 pz 0.27699
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.42478 2 2 s 0.65827 4 2 s -0.35789 7 1 s 0.36288
|
||
|
|
6.1 2.00000 0.00000 1 2 s -0.54671 1 1 pz 0.26029 2 2 s 0.32792 2 1 py 0.48388
|
||
|
|
5 1 s 0.39276 7 1 s 0.45345
|
||
|
|
7.1 2.00000 0.00000 2 1 pz 0.60014 2 1 py 0.29428 5 1 s 0.64967 5 3 s -0.32333
|
||
|
|
7 1 s -0.49963
|
||
|
|
8.1 1.00000 0.00000 1 2 s -0.36533 1 1 pz -0.60275 4 1 pz 0.76831
|
||
|
|
9.1 1.00000 0.00000 1 2 s -0.87486 1 4 s -0.54476 1 5 s -0.97949 1 1 pz -1.09895
|
||
|
|
2 4 s 0.27200 2 5 s 0.41142 4 2 s 0.66178 4 4 s 0.60893
|
||
|
|
4 5 s 0.63951 4 1 pz -1.31446
|
||
|
|
1.2 2.00000 0.00000 2 1 px 0.64611 7 1 s 0.80123 7 3 s -0.42574
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.45400 4 1 px 0.79581
|
||
|
|
3.2 1.00000 0.00000 1 1 px 0.83479 4 1 px -1.09088 4 3 px 0.38033
|
||
|
|
1.3 2.00000 0.00000 2 1 s 1.00025
|
||
|
|
2.3 2.00000 0.00000 1 1 py 0.30172 2 2 s 0.79879 2 4 s -0.26388 5 1 s 0.35213
|
||
|
|
7 1 s 0.45605
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.53128 2 4 s -0.36448 2 1 pz 0.54221 4 1 py 0.26004
|
||
|
|
7 1 s -0.55138 7 3 s 0.27336
|
||
|
|
4.3 2.00000 0.00000 1 1 py -0.32050 2 4 s 0.29097 2 1 py 0.60946 2 1 pz 0.33016
|
||
|
|
5 1 s 0.74579 5 3 s -0.39664 7 1 s -0.29111
|
||
|
|
5.3 1.00000 0.00000 4 1 py 0.90660
|
||
|
|
6.3 1.00000 0.00000 1 3 py -0.27740 1 4 py -1.98113 2 4 s -0.33585 2 5 s 2.87300
|
||
|
|
2 3 py -0.49542 2 4 py -2.02529 2 4 pz 0.51396 5 3 s 0.58103
|
||
|
|
5 4 s 3.13066 7 4 s 1.21967
|
||
|
|
1.4 2.00000 0.00000 2 1 px 0.68517 7 1 s 0.85525 7 3 s -0.39112
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 20 20 0.97344851 -0.06706740
|
||
|
|
20 20 ba -0.04969355 -0.68915612
|
||
|
|
20 20 ab 0.04969355 0.68915612
|
||
|
|
20 02 20 -0.13283225 0.01050146
|
||
|
|
20 ba 20 -0.08025263 0.02848701
|
||
|
|
20 ab 20 0.08025263 -0.02848701
|
||
|
|
20 02 ba 0.00597709 0.07884871
|
||
|
|
20 02 ab -0.00597709 -0.07884871
|
||
|
|
20 ab ba 0.00835613 0.06966745
|
||
|
|
20 ba ab 0.00835613 0.06966745
|
||
|
|
02 20 20 -0.06295864 0.00429698
|
||
|
|
ab ba 20 0.05649191 -0.00388974
|
||
|
|
ba ab 20 0.05649191 -0.00388974
|
||
|
|
|
||
|
|
Energy: -192.09177787 -191.83342434
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -192.091777867585
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.55653175
|
||
|
|
One electron energy -498.79673028
|
||
|
|
Two electron energy 187.02895407
|
||
|
|
Virial ratio 1.99758640
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.50892088
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.83504312
|
||
|
|
|
||
|
|
Results for state 2.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 2.1 Energy -191.833424341497
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 191.13141753
|
||
|
|
One electron energy -491.25214760
|
||
|
|
Two electron energy 179.74272493
|
||
|
|
Virial ratio 2.00367290
|
||
|
|
|
||
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.46128561
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.17239429
|
||
|
|
|
||
|
|
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> -1.508920877013 au = -3.835043122599 Debye
|
||
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.461285612731 au = -1.172394287604 Debye
|
||
|
|
|
||
|
|
Transition values: (only non-zero values with the ground state are shown)
|
||
|
|
|
||
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.076244403766 au = 0.193781251724 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -20.69505 4 1 s 0.99824
|
||
|
|
2.1 2.00000 -11.40158 1 1 s 1.00059
|
||
|
|
3.1 2.00000 -11.28585 2 1 s 1.00099
|
||
|
|
4.1 2.00000 -1.27076 1 2 s 0.25048 4 2 s 0.85502 4 1 pz 0.27699
|
||
|
|
5.1 2.00000 -1.10086 1 2 s 0.42478 2 2 s 0.65827 4 2 s -0.35789 7 1 s 0.36288
|
||
|
|
6.1 2.00000 -0.76984 1 2 s -0.54671 1 1 pz 0.26029 2 2 s 0.32792 2 1 py 0.48388
|
||
|
|
5 1 s 0.39276 7 1 s 0.45345
|
||
|
|
7.1 2.00000 -0.64015 2 1 pz 0.60014 2 1 py 0.29428 5 1 s 0.64967 5 3 s -0.32333
|
||
|
|
7 1 s -0.49963
|
||
|
|
8.1 1.97916 -0.98839 1 2 s -0.36478 1 1 pz -0.60206 4 1 pz 0.76914
|
||
|
|
9.1 0.02110 0.93089 1 2 s -0.87509 1 4 s -0.54466 1 5 s -0.97941 1 1 pz -1.09933
|
||
|
|
2 4 s 0.27196 2 5 s 0.41138 4 2 s 0.66166 4 4 s 0.60899
|
||
|
|
4 5 s 0.63949 4 1 pz -1.31397
|
||
|
|
1.2 2.00000 -0.65154 2 1 px 0.64611 7 1 s 0.80123 7 3 s -0.42574
|
||
|
|
2.2 1.94302 -0.62290 1 1 px 0.44214 4 1 px 0.81118
|
||
|
|
3.2 0.05711 0.27055 1 1 px 0.84113 4 1 px -1.07950 4 3 px 0.38023
|
||
|
|
1.3 2.00000 -11.28587 2 1 s 1.00025
|
||
|
|
2.3 2.00000 -1.01793 1 1 py 0.30172 2 2 s 0.79879 2 4 s -0.26388 5 1 s 0.35213
|
||
|
|
7 1 s 0.45605
|
||
|
|
3.3 2.00000 -0.68789 1 1 py 0.53128 2 4 s -0.36448 2 1 pz 0.54221 4 1 py 0.26004
|
||
|
|
7 1 s -0.55138 7 3 s 0.27336
|
||
|
|
4.3 2.00000 -0.58044 1 1 py -0.32050 2 4 s 0.29097 2 1 py 0.60946 2 1 pz 0.33016
|
||
|
|
5 1 s 0.74579 5 3 s -0.39664 7 1 s -0.29111
|
||
|
|
5.3 1.49970 -0.42923 4 1 py 0.90535 7 3 s -0.25038
|
||
|
|
6.3 0.49990 0.01768 1 3 py -0.27505 1 4 py -1.97973 2 4 s -0.33929 2 5 s 2.87132
|
||
|
|
2 3 py -0.49414 2 4 py -2.02545 2 4 pz 0.51371 5 3 s 0.57642
|
||
|
|
5 4 s 3.13075 7 4 s 1.21955
|
||
|
|
1.4 2.00000 -0.60411 2 1 px 0.68517 7 1 s 0.85525 7 3 s -0.39112
|
||
|
|
|
||
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
||
|
|
|
||
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
20 20 20 0.97247040 -0.03984557
|
||
|
|
20 20 ab 0.03128504 0.69122249
|
||
|
|
20 20 ba -0.03128504 -0.69122249
|
||
|
|
20 02 20 -0.13051364 0.00660618
|
||
|
|
20 ab 20 0.09566751 -0.03125169
|
||
|
|
20 ba 20 -0.09566751 0.03125169
|
||
|
|
20 02 ab -0.00366751 -0.08034350
|
||
|
|
20 02 ba 0.00366751 0.08034350
|
||
|
|
02 20 20 -0.06278992 0.00248712
|
||
|
|
20 ab ba 0.00939373 0.05821707
|
||
|
|
20 ba ab 0.00939373 0.05821707
|
||
|
|
ba ab 20 0.05600965 -0.00226365
|
||
|
|
ab ba 20 0.05600965 -0.00226365
|
||
|
|
|
||
|
|
Energy: -192.09177787 -191.83342434
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1751.86 500 700 610 900 950 970 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 * 31.74 6.31 25.30 0.01
|
||
|
|
REAL TIME * 41.54 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: 45 conf 55 CSFs
|
||
|
|
N elec internal: 5325 conf 10570 CSFs
|
||
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
||
|
|
N-2 el internal: 3033 conf 13782 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 2 2 0 )
|
||
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.49 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -192.09177787
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 18768
|
||
|
|
|
||
|
|
Number of internal configurations: 2722
|
||
|
|
Number of singly external configurations: 1446476
|
||
|
|
Number of doubly external configurations: 2609307
|
||
|
|
Total number of contracted configurations: 4058505
|
||
|
|
Total number of uncontracted configurations: 161309214
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.33D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57310223
|
||
|
|
Zeroth-order valence energy: -16.30314672
|
||
|
|
Zeroth-order total energy: -105.20025062
|
||
|
|
First-order energy: -86.89152725
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03299332 -0.00989800 -192.10167586 -0.00989800 -0.64572948 0.33D-01 0.14D+00 4.09
|
||
|
|
2 1 1 1.16618241 -0.68220637 -192.77398424 -0.67230837 0.00134981 0.10D-02 0.70D-03 5.39
|
||
|
|
3 1 1 1.16127504 -0.68505479 -192.77683266 -0.00284842 -0.00298540 0.69D-04 0.19D-04 6.76
|
||
|
|
4 1 1 1.16190828 -0.68542235 -192.77720022 -0.00036756 0.00032232 0.48D-05 0.17D-05 8.26
|
||
|
|
5 1 1 1.16197302 -0.68545321 -192.77723108 -0.00003086 -0.00015501 0.48D-06 0.11D-06 9.57
|
||
|
|
6 1 1 1.16197674 -0.68545519 -192.77723306 -0.00000198 0.00002825 0.48D-07 0.12D-07 10.92
|
||
|
|
7 1 1 1.16198301 -0.68545721 -192.77723508 -0.00000202 -0.00001119 0.55D-08 0.11D-08 12.29
|
||
|
|
8 1 1 1.16198230 -0.68545695 -192.77723482 0.00000026 0.00000265 0.66D-09 0.13D-09 13.65
|
||
|
|
9 1 1 1.16198287 -0.68545711 -192.77723498 -0.00000016 -0.00000097 0.86D-10 0.14D-10 14.96
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.16198287 -0.63686225 -192.72864012
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00406422 0.00183232
|
||
|
|
Space S -0.09499542 0.03120573
|
||
|
|
Space P -0.53780261 0.12894482
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.3%
|
||
|
|
S 8.0% 4.5%
|
||
|
|
P 0.3% 53.6% 4.5%
|
||
|
|
|
||
|
|
Initialization: 25.1%
|
||
|
|
Other: 2.6%
|
||
|
|
|
||
|
|
Total CPU: 15.0 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00183232 gnorms= 0.03120573 gnormp= 0.12894482 gnorm= 1.16198287
|
||
|
|
ecorri= -0.00406422 ecorrs= -0.09499542 ecorrp= -0.53780261 ecorr= -0.68545711
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220220222202 0.9724704
|
||
|
|
2222202/\222202 0.1352944
|
||
|
|
222220202222202 -0.1305136
|
||
|
|
2222/\2/\222202 -0.0931697
|
||
|
|
222202220222202 -0.0627899
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00183232 -0.00406421 0.67670872
|
||
|
|
Singles 0.03120573 -0.09499558 -0.20448799
|
||
|
|
Pairs 0.12894482 -0.53780271 -1.15767784
|
||
|
|
Total 1.16198287 -0.63686249 -0.68545711
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -192.09177787
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.53795994
|
||
|
|
One electron energy -497.60694380
|
||
|
|
Two electron energy 185.15371048
|
||
|
|
Virial quotient -1.00124274
|
||
|
|
Correlation energy -0.68545711
|
||
|
|
!RSPT2 STATE 1.1 Energy -192.777234981468
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.30787335
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.32406475
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -192.710087809887
|
||
|
|
|
||
|
|
Correlation energy -0.71846563
|
||
|
|
!RSPT3 STATE 1.1 Energy -192.810243496400
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1751.86 500 700 610 900 950 970 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 * 73.17 41.43 6.31 25.30 0.01
|
||
|
|
REAL TIME * 84.83 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: 1 Singlet
|
||
|
|
Number of electrons: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 45 conf 55 CSFs
|
||
|
|
N elec internal: 5325 conf 10570 CSFs
|
||
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
||
|
|
N-2 el internal: 3033 conf 13782 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 2 2 0 )
|
||
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
2 -191.83342434
|
||
|
|
1 -192.09177787
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 18768
|
||
|
|
|
||
|
|
Number of internal configurations: 2722
|
||
|
|
Number of singly external configurations: 1446476
|
||
|
|
Number of doubly external configurations: 2609307
|
||
|
|
Total number of contracted configurations: 4058505
|
||
|
|
Total number of uncontracted configurations: 161309214
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.35D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57310223
|
||
|
|
Zeroth-order valence energy: -20.55647546
|
||
|
|
Zeroth-order total energy: -109.45357935
|
||
|
|
First-order energy: -82.37984499
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.04063599 -0.01219080 -191.84561514 -0.01219080 -0.59422521 0.41D-01 0.11D+00 0.74
|
||
|
|
2 1 2 1.16246654 -0.66368378 -192.49710812 -0.65149299 -0.00198152 0.74D-03 0.29D-03 2.16
|
||
|
|
3 1 2 1.16922955 -0.66914995 -192.50257429 -0.00546616 -0.00188133 0.30D-04 0.63D-05 3.54
|
||
|
|
4 1 2 1.16990662 -0.66946382 -192.50288816 -0.00031387 -0.00011108 0.23D-05 0.42D-06 4.83
|
||
|
|
5 1 2 1.17004675 -0.66951203 -192.50293637 -0.00004821 -0.00007140 0.20D-06 0.30D-07 6.15
|
||
|
|
6 1 2 1.17007584 -0.66952126 -192.50294560 -0.00000922 -0.00000806 0.32D-07 0.37D-08 7.47
|
||
|
|
7 1 2 1.17008499 -0.66952403 -192.50294837 -0.00000277 -0.00000402 0.40D-08 0.45D-09 8.77
|
||
|
|
8 1 2 1.17008751 -0.66952481 -192.50294915 -0.00000078 -0.00000068 0.77D-09 0.74D-10 10.07
|
||
|
|
9 1 2 1.17008843 -0.66952507 -192.50294941 -0.00000026 -0.00000031 0.11D-09 0.11D-10 11.36
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 2 1.17008843 -0.61849854 -192.45192288
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.01293946 0.00750033
|
||
|
|
Space S -0.11383981 0.04311804
|
||
|
|
Space P -0.49171926 0.11947007
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 4.0%
|
||
|
|
S 10.5% 5.7%
|
||
|
|
P 0.4% 68.7% 6.3%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 3.1%
|
||
|
|
|
||
|
|
Total CPU: 11.4 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00750033 gnorms= 0.04311804 gnormp= 0.11947007 gnorm= 1.17008843
|
||
|
|
ecorri= -0.01293946 ecorrs= -0.11383981 ecorrp= -0.49171926 ecorr= -0.66952507
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220220222/\2 0.9775362
|
||
|
|
222220202222/\2 -0.1136228
|
||
|
|
2222/\2/\222/\2 -0.0927176
|
||
|
|
2222202/\222/\2 -0.0871349
|
||
|
|
222202220222/\2 -0.0642019
|
||
|
|
2222202//222\\2 -0.0507478
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 2.1
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00750033 -0.01293945 0.64151094
|
||
|
|
Singles 0.04311804 -0.11383970 -0.24646322
|
||
|
|
Pairs 0.11947007 -0.49171922 -1.06457279
|
||
|
|
Total 1.17008843 -0.61849836 -0.66952507
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -191.83342434
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 191.96519714
|
||
|
|
One electron energy -491.75782443
|
||
|
|
Two electron energy 179.57887668
|
||
|
|
Virial quotient -1.00280130
|
||
|
|
Correlation energy -0.66952507
|
||
|
|
!RSPT2 STATE 2.1 Energy -192.502949408665
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.60468226
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.53684833
|
||
|
|
|
||
|
|
!RSPT expec <2.1|H|2.1> -192.424961178517
|
||
|
|
|
||
|
|
Correlation energy -0.69215046
|
||
|
|
!RSPT3 STATE 2.1 Energy -192.525574805351
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1751.86 500 700 610 900 950 970 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 * 110.95 37.78 41.43 6.31 25.30 0.01
|
||
|
|
REAL TIME * 124.21 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: 45 conf 55 CSFs
|
||
|
|
N elec internal: 5325 conf 10570 CSFs
|
||
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
||
|
|
N-2 el internal: 3033 conf 13782 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 2 2 0 )
|
||
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -192.09177787
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 18768
|
||
|
|
|
||
|
|
Number of internal configurations: 2722
|
||
|
|
Number of singly external configurations: 1446476
|
||
|
|
Number of doubly external configurations: 2609307
|
||
|
|
Total number of contracted configurations: 4058505
|
||
|
|
Total number of uncontracted configurations: 161309214
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.33D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57310223
|
||
|
|
Zeroth-order valence energy: -10.34592744
|
||
|
|
Zeroth-order total energy: -99.24303133
|
||
|
|
First-order energy: -92.84874653
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.04 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.02949199 -0.00884760 -192.10062546 -0.00884760 -0.64258935 0.29D-01 0.14D+00 0.50
|
||
|
|
2 1 1 1.16337415 -0.67903145 -192.77080932 -0.67018386 0.00087803 0.75D-03 0.66D-03 1.79
|
||
|
|
3 1 1 1.15836458 -0.68158634 -192.77336420 -0.00255488 -0.00274766 0.49D-04 0.16D-04 3.09
|
||
|
|
4 1 1 1.15901874 -0.68193723 -192.77371510 -0.00035090 0.00025833 0.28D-05 0.13D-05 4.39
|
||
|
|
5 1 1 1.15907537 -0.68196323 -192.77374110 -0.00002600 -0.00013174 0.25D-06 0.75D-07 5.69
|
||
|
|
6 1 1 1.15908211 -0.68196584 -192.77374371 -0.00000261 0.00002089 0.21D-07 0.73D-08 7.00
|
||
|
|
7 1 1 1.15908721 -0.68196747 -192.77374534 -0.00000163 -0.00000857 0.21D-08 0.60D-09 8.32
|
||
|
|
8 1 1 1.15908692 -0.68196734 -192.77374521 0.00000013 0.00000177 0.21D-09 0.61D-10 9.61
|
||
|
|
9 1 1 1.15908733 -0.68196745 -192.77374532 -0.00000011 -0.00000066 0.23D-10 0.59D-11 10.89
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 1 1.15908733 -0.63424125 -192.72601912
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00388093 0.00159890
|
||
|
|
Space S -0.09274692 0.02862898
|
||
|
|
Space P -0.53761340 0.12885946
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.8%
|
||
|
|
S 11.0% 6.1%
|
||
|
|
P 0.4% 70.0% 6.2%
|
||
|
|
|
||
|
|
Initialization: 1.6%
|
||
|
|
Other: 3.0%
|
||
|
|
|
||
|
|
Total CPU: 10.9 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00159890 gnorms= 0.02862898 gnormp= 0.12885946 gnorm= 1.15908733
|
||
|
|
ecorri= -0.00388093 ecorrs= -0.09274692 ecorrp= -0.53761340 ecorr= -0.68196745
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220220222202 0.9724704
|
||
|
|
2222202/\222202 0.1352944
|
||
|
|
222220202222202 -0.1305136
|
||
|
|
2222/\2/\222202 -0.0931697
|
||
|
|
222202220222202 -0.0627899
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00159890 -0.00388093 0.67362165
|
||
|
|
Singles 0.02862898 -0.09274699 -0.19945220
|
||
|
|
Pairs 0.12885946 -0.53761346 -1.15613691
|
||
|
|
Total 1.15908733 -0.63424138 -0.68196745
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -192.09177787
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 192.59366700
|
||
|
|
One electron energy -497.74012469
|
||
|
|
Two electron energy 185.29038103
|
||
|
|
Virial quotient -1.00093502
|
||
|
|
Correlation energy -0.68196745
|
||
|
|
!RSPT2 STATE 1.1 Energy -192.773745320683
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.34363649
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.41495963
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -192.710767014081
|
||
|
|
|
||
|
|
Correlation energy -0.71746252
|
||
|
|
!RSPT3 STATE 1.1 Energy -192.809240384501
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1751.86 500 700 610 900 950 970 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 * 148.00 37.04 37.78 41.43 6.31 25.30 0.01
|
||
|
|
REAL TIME * 162.72 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: 1 Singlet
|
||
|
|
Number of electrons: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 45 conf 55 CSFs
|
||
|
|
N elec internal: 5325 conf 10570 CSFs
|
||
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
||
|
|
N-2 el internal: 3033 conf 13782 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 2 2 0 )
|
||
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
2 -191.83342434
|
||
|
|
1 -192.09177787
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02
|
||
|
|
Number of N-2 electron functions: 225
|
||
|
|
Number of N-1 electron functions: 18768
|
||
|
|
|
||
|
|
Number of internal configurations: 2722
|
||
|
|
Number of singly external configurations: 1446476
|
||
|
|
Number of doubly external configurations: 2609307
|
||
|
|
Total number of contracted configurations: 4058505
|
||
|
|
Total number of uncontracted configurations: 161309214
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.35D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.67599834
|
||
|
|
Core energy: -208.57310223
|
||
|
|
Zeroth-order valence energy: -14.84122747
|
||
|
|
Zeroth-order total energy: -103.73833136
|
||
|
|
First-order energy: -88.09509298
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03429667 -0.01028900 -191.84371334 -0.01028900 -0.58685559 0.34D-01 0.11D+00 0.70
|
||
|
|
2 1 2 1.15402361 -0.65317076 -192.48659510 -0.64288176 -0.00209401 0.55D-03 0.27D-03 2.00
|
||
|
|
3 1 2 1.16024466 -0.65815490 -192.49157924 -0.00498414 -0.00169647 0.20D-04 0.55D-05 3.29
|
||
|
|
4 1 2 1.16083649 -0.65842597 -192.49185032 -0.00027108 -0.00010734 0.91D-06 0.31D-06 4.58
|
||
|
|
5 1 2 1.16094293 -0.65846238 -192.49188673 -0.00003641 -0.00005977 0.60D-07 0.16D-07 5.88
|
||
|
|
6 1 2 1.16096239 -0.65846850 -192.49189284 -0.00000611 -0.00000671 0.42D-08 0.12D-08 7.18
|
||
|
|
7 1 2 1.16096739 -0.65847006 -192.49189440 -0.00000157 -0.00000293 0.36D-09 0.92D-10 8.48
|
||
|
|
8 1 2 1.16096850 -0.65847035 -192.49189469 -0.00000029 -0.00000045 0.33D-10 0.86D-11 9.78
|
||
|
|
9 1 2 1.16096882 -0.65847043 -192.49189477 -0.00000008 -0.00000018 0.33D-11 0.79D-12 11.08
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
9 1 2 1.16096882 -0.61017979 -192.44360413
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.01196587 0.00616403
|
||
|
|
Space S -0.10818221 0.03657530
|
||
|
|
Space P -0.49003171 0.11822949
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 3.8%
|
||
|
|
S 10.8% 5.9%
|
||
|
|
P 0.4% 68.3% 6.2%
|
||
|
|
|
||
|
|
Initialization: 1.4%
|
||
|
|
Other: 3.2%
|
||
|
|
|
||
|
|
Total CPU: 11.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00616403 gnorms= 0.03657530 gnormp= 0.11822949 gnorm= 1.16096882
|
||
|
|
ecorri= -0.01196587 ecorrs= -0.10818221 ecorrp= -0.49003171 ecorr= -0.65847043
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220220222/\2 0.9775362
|
||
|
|
222220202222/\2 -0.1136228
|
||
|
|
2222/\2/\222/\2 -0.0927176
|
||
|
|
2222202/\222/\2 -0.0871349
|
||
|
|
222202220222/\2 -0.0642019
|
||
|
|
2222202//222\\2 -0.0507478
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 2.1
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00616403 -0.01196586 0.63264463
|
||
|
|
Singles 0.03657530 -0.10818216 -0.23348781
|
||
|
|
Pairs 0.11822949 -0.49003169 -1.05762725
|
||
|
|
Total 1.16096882 -0.61017971 -0.65847043
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -191.83342434
|
||
|
|
Nuclear energy 119.67599834
|
||
|
|
Kinetic energy 191.89899271
|
||
|
|
One electron energy -491.63173611
|
||
|
|
Two electron energy 179.46384300
|
||
|
|
Virial quotient -1.00308966
|
||
|
|
Correlation energy -0.65847043
|
||
|
|
!RSPT2 STATE 2.1 Energy -192.491894773458
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.60136582
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.52841933
|
||
|
|
|
||
|
|
!RSPT expec <2.1|H|2.1> -192.428342770203
|
||
|
|
|
||
|
|
Correlation energy -0.69068177
|
||
|
|
!RSPT3 STATE 2.1 Energy -192.524106108104
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 1751.86 500 700 610 900 950 970 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 * 185.25 37.26 37.04 37.78 41.43 6.31 25.30 0.01
|
||
|
|
REAL TIME * 201.42 SEC
|
||
|
|
DISK USED * 5.81 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -192.524106108104
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-192.52410611 -192.80924038 -192.52557481 -192.81024350 -191.83342434
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|