1725 lines
73 KiB
Plaintext
1725 lines
73 KiB
Plaintext
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Working directory : /state/partition2/1195378/molpro.TJWZX44SBW/
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Global scratch directory : /state/partition2/1195378/molpro.TJWZX44SBW/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195378/molpro.TJWZX44SBW/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,benzene, CASPT3(6,7)/aug-cc-pVTZ 1A1g,1E1G calculation
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memory,2000,m
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file,2,benz_sa3cas7_avtz_e1g.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.63144965 0.00000000
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C -2.27890225 1.31572483 0.00000000
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C -2.27890225 -1.31572483 0.00000000
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C 0.00000000 -2.63144965 0.00000000
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C 2.27890225 -1.31572483 0.00000000
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C 2.27890225 1.31572483 0.00000000
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H -4.04725813 2.33668557 0.00000000
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H -4.04725813 -2.33668557 0.00000000
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H 0.00000000 -4.67337115 0.00000000
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H 4.04725813 -2.33668557 0.00000000
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H 4.04725813 2.33668557 0.00000000
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H 0.00000000 4.67337115 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,4,5,3,2,1,2,1
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closed,6,4,5,3,0,0,0,0
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wf,42,1,0
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wf,42,6,0
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wf,42,7,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,6,0}
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{RS3,shift=0.3
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wf,42,7,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,6,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,7,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.08 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * benzene, CASPT3(6,7)/aug-cc-pVTZ 1A1g,1E1G calculation
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64 bit serial version DATE: 15-Jan-22 TIME: 22:00:29
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 benz_sa3cas7_avtz_e1g.wfu assigned. Implementation=df Size= 20.00 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.33384375
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_LUMO = 1.80000000
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_ELUMO = 0.13791336
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_ENERGY(1:3) = -230.84147258 -230.62458644 -230.62458644
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 203.87981897
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 24-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BENZENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:50:52
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -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) = -0.00000000 -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000 0.00000000
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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 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.17 SEC
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DISK USED * 31.49 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.631449650 0.000000000
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2 C 6.00 0.000000000 -2.631449650 0.000000000
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3 C 6.00 -2.278902250 1.315724830 0.000000000
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4 C 6.00 -2.278902250 -1.315724830 0.000000000
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5 C 6.00 2.278902250 -1.315724830 0.000000000
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6 C 6.00 2.278902250 1.315724830 0.000000000
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7 H 1.00 -4.047258130 2.336685570 0.000000000
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8 H 1.00 -4.047258130 -2.336685570 0.000000000
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9 H 1.00 4.047258130 -2.336685570 0.000000000
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10 H 1.00 4.047258130 2.336685570 0.000000000
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11 H 1.00 0.000000000 -4.673371150 0.000000000
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12 H 1.00 0.000000000 4.673371150 0.000000000
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Bond lengths in Bohr (Angstrom)
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1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651
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( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187)
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2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660
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( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192)
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5- 9 2.041921485 6-10 2.041921485
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( 1.080538316) ( 1.080538316)
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Bond angles
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1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022
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2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022
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3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028
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4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992
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6- 1-12 119.99999986 6- 5- 9 119.99999992
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 564
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NUMBER OF SYMMETRY AOS: 498
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NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au )
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NUCLEAR REPULSION ENERGY 203.87981897
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Eigenvalues of metric
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1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03
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2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03
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3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03
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4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03
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5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01
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6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01
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7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02
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8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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4818.731 MB (compressed) written to integral file ( 97.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.39 SEC, REAL TIME: 23.59 SEC
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SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.89 SEC, REAL TIME: 7.00 SEC
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FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 3608.11 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 61.18 61.06 0.01
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REAL TIME * 70.72 SEC
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DISK USED * 9.84 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 6 4 5 3 0 0 0 0 )
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Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
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Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 85 (165 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=6
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Number of states: 1
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Number of CSFs: 51 (148 determinants, 1225 intermediate states)
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State symmetry 3
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=7
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Number of states: 1
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Number of CSFs: 54 (152 determinants, 1225 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
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Weight factors for state symmetry 3: 0.33333
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Number of orbital rotations: 1459 ( 6 closed/active, 1178 closed/virtual, 0 active/active, 275 active/virtual )
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Total number of variables: 1924
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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 3 6 0 -230.69688182 -230.69688182 0.00000000 0.00000000 0.00000000 0.00000000 0.42E-10 3.87
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10)
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Final energy: -230.69688182
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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 1 1 s 0.57796 3 1 s 0.81735
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2.1 2.00000 0.00000 1 1 s 0.81641 3 1 s -0.57729
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3.1 2.00000 0.00000 1 2 s 0.51919 3 2 s 0.73424
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4.1 2.00000 0.00000 1 2 s 0.60029 3 2 s -0.42447 3 1 px 0.35767 3 1 py 0.43969
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7 1 s -0.27663 11 1 s 0.39122
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5.1 2.00000 0.00000 1 1 py -0.42184 3 1 px 0.51665 3 1 py -0.29829 7 1 s -0.56349
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11 1 s -0.39845
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6.1 2.00000 0.00000 1 4 s -0.29792 1 1 py -0.49711 3 1 py 0.76635 7 1 s 0.41471
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11 1 s -0.58649 11 3 s 0.26794
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7.1 1.00000 0.00000 1 4 s 0.56214 1 5 s 0.85163 1 3 py 0.34622 1 4 py 0.29646
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3 4 s 0.79498 3 5 s 1.20439 3 3 px -0.42403 3 4 px -0.36308
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7 3 s -1.11451 7 4 s -1.17523 11 3 s -0.78808 11 4 s -0.83102
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1.2 2.00000 0.00000 3 1 s 1.00109
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2.2 2.00000 0.00000 3 2 s 0.90983 7 1 s 0.32254 7 3 s -0.26641
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3.2 2.00000 0.00000 1 1 px -0.60160 3 1 px 0.42540 3 1 py 0.73681
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4.2 2.00000 0.00000 3 4 s -0.27099 3 1 px 0.62039 3 1 py -0.50840 7 1 s -0.72199
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7 3 s 0.26282
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1.3 2.00000 0.00000 1 1 s 0.81739 3 1 s 0.57798
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2.3 2.00000 0.00000 1 1 s -0.57803 3 1 s 0.81745
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3.3 2.00000 0.00000 1 2 s 0.74287 3 2 s 0.52529 11 1 s -0.26335
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4.3 2.00000 0.00000 1 2 s -0.35203 1 4 s -0.34250 1 5 s -0.34561 1 1 py -0.28487
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3 2 s 0.49785 3 4 s 0.48437 3 5 s 0.48876 3 1 px -0.34889
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7 1 s 0.69060 7 3 s -0.35911 11 1 s 0.48832 11 3 s -0.25393
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5.3 2.00000 0.00000 1 1 py 0.64623 3 1 px -0.50840 7 1 s 0.41684 11 1 s -0.58951
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1.4 2.00000 0.00000 3 1 s 0.99989
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2.4 2.00000 0.00000 1 1 px 0.45693 3 2 s -0.73521 3 1 py -0.35767 7 1 s -0.47914
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3.4 2.00000 0.00000 1 1 px -0.55681 3 4 s -0.36488 3 1 px 0.72413 7 1 s -0.71830
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7 3 s 0.32816
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1.5 1.00000 0.00000 1 1 pz 0.45747 3 1 pz 0.64696
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2.5 1.00000 0.00000 1 1 pz 0.91534 3 1 pz -0.64724
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1.6 1.00000 0.00000 3 1 pz 0.85809
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1.7 1.00000 0.00000 1 1 pz 0.70063 3 1 pz 0.49542
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2.7 1.00000 0.00000 1 1 pz -0.77948 1 3 pz -0.32674 3 1 pz 1.10236 3 3 pz 0.46208
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1.8 1.00000 0.00000 3 1 pz 1.12105
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
0 20 2 20 0 0.94285827
|
|
0 20 0 20 2 -0.14445743
|
|
0 22 2 00 0 -0.14445743
|
|
0 2b a b0 a 0.09358036
|
|
0 2a b a0 b 0.09358036
|
|
0 2a b b0 a -0.07922164
|
|
0 2b a a0 b -0.07922164
|
|
0 a0 b 2a b 0.06251965
|
|
0 b0 a 2b a 0.06251965
|
|
0 ba 2 ab 0 -0.06251965
|
|
0 ab 2 ba 0 -0.06251965
|
|
|
|
Energy: -230.84147258
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
a 20 b 20 0 -0.66897227
|
|
b 20 a 20 0 0.66897227
|
|
a 22 b 00 0 0.08811411
|
|
b 22 a 00 0 -0.08811411
|
|
b a0 2 b0 a -0.07892977
|
|
a b0 2 a0 b -0.07892977
|
|
a bb a 20 0 -0.07892977
|
|
b aa b 20 0 -0.07892977
|
|
b 20 b aa 0 0.05675820
|
|
a 20 a bb 0 0.05675820
|
|
b 20 a ba 0 -0.05675820
|
|
a 20 b ab 0 -0.05675820
|
|
|
|
Energy: -230.62458644
|
|
|
|
|
|
CI Coefficients of symmetry 7
|
|
=============================
|
|
|
|
a 20 2 b0 0 -0.66897227
|
|
b 20 2 a0 0 0.66897227
|
|
b 20 0 a0 2 -0.08811411
|
|
a 20 0 b0 2 0.08811411
|
|
b a0 b 20 a -0.07892977
|
|
a b0 a 20 b -0.07892977
|
|
b aa 2 b0 0 0.07892977
|
|
a bb 2 a0 0 0.07892977
|
|
a 20 0 2b 0 -0.05675820
|
|
b 20 0 2a 0 0.05675820
|
|
b 20 2 0a 0 -0.05675820
|
|
a 20 2 0b 0 0.05675820
|
|
|
|
Energy: -230.62458644
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -230.841472583398
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.29167659
|
|
One electron energy -716.11053197
|
|
Two electron energy 281.38924041
|
|
Virial ratio 1.99805352
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.6
|
|
=====================
|
|
!MCSCF STATE 1.6 Energy -230.624586437221
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.30924918
|
|
One electron energy -709.25126417
|
|
Two electron energy 274.74685876
|
|
Virial ratio 2.00136919
|
|
|
|
!MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.7
|
|
=====================
|
|
!MCSCF STATE 1.7 Energy -230.624586436344
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.30924918
|
|
One electron energy -709.25126417
|
|
Two electron energy 274.74685876
|
|
Virial ratio 2.00136919
|
|
|
|
!MCSCF STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.29863 1 1 s 0.57796 3 1 s 0.81735
|
|
2.1 2.00000 -11.29681 1 1 s 0.81641 3 1 s -0.57729
|
|
3.1 2.00000 -1.21619 1 2 s 0.51919 3 2 s 0.73424
|
|
4.1 2.00000 -0.88487 1 2 s 0.60029 3 2 s -0.42447 3 1 px 0.35767 3 1 py 0.43969
|
|
7 1 s -0.27663 11 1 s 0.39122
|
|
5.1 2.00000 -0.76991 1 1 py -0.42184 3 1 px 0.51665 3 1 py -0.29829 7 1 s -0.56349
|
|
11 1 s -0.39845
|
|
6.1 2.00000 -0.55360 1 4 s -0.29792 1 1 py -0.49711 3 1 py 0.76635 7 1 s 0.41471
|
|
11 1 s -0.58649 11 3 s 0.26794
|
|
7.1 0.66667 -0.00764 1 4 s 0.56214 1 5 s 0.85163 1 3 py 0.34622 1 4 py 0.29646
|
|
3 4 s 0.79498 3 5 s 1.20439 3 3 px -0.42403 3 4 px -0.36308
|
|
7 3 s -1.11451 7 4 s -1.17523 11 3 s -0.78808 11 4 s -0.83102
|
|
1.2 2.00000 -11.29805 3 1 s 1.00109
|
|
2.2 2.00000 -1.07704 3 2 s 0.90983 7 1 s 0.32254 7 3 s -0.26641
|
|
3.2 2.00000 -0.68448 1 1 px -0.60160 3 1 px 0.42540 3 1 py 0.73681
|
|
4.2 2.00000 -0.64774 3 4 s -0.27099 3 1 px 0.62039 3 1 py -0.50840 7 1 s -0.72199
|
|
7 3 s 0.26282
|
|
1.3 2.00000 -11.29805 1 1 s 0.81739 3 1 s 0.57798
|
|
2.3 2.00000 -11.29620 1 1 s -0.57803 3 1 s 0.81745
|
|
3.3 2.00000 -1.07704 1 2 s 0.74287 3 2 s 0.52529 11 1 s -0.26335
|
|
4.3 2.00000 -0.69795 1 2 s -0.35203 1 4 s -0.34250 1 5 s -0.34561 1 1 py -0.28487
|
|
3 2 s 0.49785 3 4 s 0.48437 3 5 s 0.48876 3 1 px -0.34889
|
|
7 1 s 0.69060 7 3 s -0.35911 11 1 s 0.48832 11 3 s -0.25393
|
|
5.3 2.00000 -0.64774 1 1 py 0.64623 3 1 px -0.50840 7 1 s 0.41684 11 1 s -0.58951
|
|
1.4 2.00000 -11.29681 3 1 s 0.99989
|
|
2.4 2.00000 -0.88487 1 1 px 0.45693 3 2 s -0.73521 3 1 py -0.35767 7 1 s -0.47914
|
|
3.4 2.00000 -0.55360 1 1 px -0.55681 3 4 s -0.36488 3 1 px 0.72413 7 1 s -0.71830
|
|
7 3 s 0.32816
|
|
1.5 1.93959 -0.53820 1 1 pz 0.45747 3 1 pz 0.64696
|
|
2.5 0.07514 0.11397 1 1 pz 0.91534 3 1 pz -0.64724
|
|
1.6 1.60459 -0.34450 3 1 pz 0.85809
|
|
1.7 1.60459 -0.34450 1 1 pz 0.70063 3 1 pz 0.49542
|
|
2.7 0.03429 0.36232 1 1 pz -0.77948 1 3 pz -0.32674 3 1 pz 1.10236 3 3 pz 0.46208
|
|
1.8 0.07514 0.11397 3 1 pz 1.12105
|
|
|
|
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
|
|
=============================
|
|
|
|
0 20 2 20 0 0.94285827
|
|
0 20 0 20 2 -0.14445743
|
|
0 22 2 00 0 -0.14445743
|
|
0 2b a b0 a 0.09358036
|
|
0 2a b a0 b 0.09358036
|
|
0 2b a a0 b -0.07922164
|
|
0 2a b b0 a -0.07922164
|
|
0 a0 b 2a b 0.06251965
|
|
0 b0 a 2b a 0.06251965
|
|
0 ab 2 ba 0 -0.06251965
|
|
0 ba 2 ab 0 -0.06251965
|
|
|
|
Energy: -230.84147258
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
a 20 b 20 0 -0.66897227
|
|
b 20 a 20 0 0.66897227
|
|
b 22 a 00 0 -0.08811411
|
|
a 22 b 00 0 0.08811411
|
|
a b0 2 a0 b -0.07892977
|
|
b a0 2 b0 a -0.07892977
|
|
b aa b 20 0 -0.07892977
|
|
a bb a 20 0 -0.07892977
|
|
b 20 b aa 0 0.05675820
|
|
a 20 a bb 0 0.05675820
|
|
b 20 a ba 0 -0.05675820
|
|
a 20 b ab 0 -0.05675820
|
|
|
|
Energy: -230.62458644
|
|
|
|
|
|
CI Coefficients of symmetry 7
|
|
=============================
|
|
|
|
b 20 2 a0 0 0.66897227
|
|
a 20 2 b0 0 -0.66897227
|
|
a 20 0 b0 2 0.08811411
|
|
b 20 0 a0 2 -0.08811411
|
|
b a0 b 20 a -0.07892977
|
|
a b0 a 20 b -0.07892977
|
|
b aa 2 b0 0 0.07892977
|
|
a bb 2 a0 0 0.07892977
|
|
b 20 0 2a 0 0.05675820
|
|
a 20 0 2b 0 -0.05675820
|
|
b 20 2 0a 0 -0.05675820
|
|
a 20 2 0b 0 0.05675820
|
|
|
|
Energy: -230.62458644
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 67.92 6.73 61.06 0.01
|
|
REAL TIME * 78.49 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 70 conf 85 CSFs
|
|
N elec internal: 32295 conf 84094 CSFs
|
|
N-1 el internal: 25298 conf 92050 CSFs
|
|
N-2 el internal: 7973 conf 36454 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.63 sec, npass= 1 Memory used: 4.47 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.84147258
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 92050
|
|
|
|
Number of internal configurations: 11645
|
|
Number of singly external configurations: 3791524
|
|
Number of doubly external configurations: 3468117
|
|
Total number of contracted configurations: 7271286
|
|
Total number of uncontracted configurations: 369121938
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -18.96187899
|
|
Zeroth-order total energy: -109.74449818
|
|
First-order energy: -121.09697440
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 850645 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 1.07400686 -0.02220206 -230.86367464 -0.02220206 -0.84719789 0.74D-01 0.18D+00 6.16
|
|
2 1 1 1.24583032 -0.89622528 -231.73769787 -0.87402323 0.00619595 0.82D-03 0.69D-03 9.40
|
|
3 1 1 1.23381162 -0.89521507 -231.73668766 0.00101021 -0.00131480 0.17D-04 0.10D-04 12.71
|
|
4 1 1 1.23470387 -0.89551953 -231.73699211 -0.00030445 0.00014271 0.49D-06 0.23D-06 15.99
|
|
5 1 1 1.23461442 -0.89549348 -231.73696607 0.00002604 -0.00002013 0.13D-07 0.68D-08 19.22
|
|
6 1 1 1.23462800 -0.89549759 -231.73697017 -0.00000411 0.00000283 0.40D-09 0.19D-09 22.65
|
|
7 1 1 1.23462597 -0.89549698 -231.73696956 0.00000061 -0.00000043 0.12D-10 0.58D-11 25.89
|
|
8 1 1 1.23462631 -0.89549708 -231.73696967 -0.00000010 0.00000007 0.36D-12 0.17D-12 29.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23462631 -0.82510919 -231.66658177
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00448321 0.00209810
|
|
Space S -0.15562032 0.06613369
|
|
Space P -0.66500566 0.16639452
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.1%
|
|
S 16.0% 8.0%
|
|
P 0.1% 50.6% 1.8%
|
|
|
|
Initialization: 12.8%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 29.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209810 gnorms= 0.06613369 gnormp= 0.16639452 gnorm= 1.23462631
|
|
ecorri= -0.00448321 ecorrs= -0.15562032 ecorrp= -0.66500566 ecorr= -0.89549708
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222022222222202200 0.9428583
|
|
22220222222222/\/0\ 0.1728021
|
|
2222022222222222000 -0.1444575
|
|
2222022222222200202 -0.1444573
|
|
2222022222222/0\2/\ 0.1068579
|
|
2222022222222/\2/\0 0.0807010
|
|
2222022222222//2\\0 0.0767961
|
|
|
|
|
|
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 0.00209810 -0.00448321 0.88576574
|
|
Singles 0.06613369 -0.15562030 -0.33779174
|
|
Pairs 0.16639452 -0.66500566 -1.44347109
|
|
Total 1.23462631 -0.82510917 -0.89549708
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.84147258
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.39679142
|
|
One electron energy -714.62801079
|
|
Two electron energy 279.01122215
|
|
Virial quotient -1.00147011
|
|
Correlation energy -0.89549708
|
|
!RSPT2 STATE 1.1 Energy -231.736969665694
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -231.587944117982
|
|
|
|
Correlation energy -0.92161334
|
|
!RSPT3 STATE 1.1 Energy -231.763085925948
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 297.39 229.47 6.73 61.06 0.01
|
|
REAL TIME * 311.48 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 29 conf 51 CSFs
|
|
N elec internal: 22965 conf 66880 CSFs
|
|
N-1 el internal: 14708 conf 78298 CSFs
|
|
N-2 el internal: 3687 conf 32033 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.62458644
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 78298
|
|
|
|
Number of internal configurations: 10091
|
|
Number of singly external configurations: 3057502
|
|
Number of doubly external configurations: 3457389
|
|
Total number of contracted configurations: 6524982
|
|
Total number of uncontracted configurations: 324940983
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -22.83404409
|
|
Zeroth-order total energy: -113.61666328
|
|
First-order energy: -117.00792316
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 988974 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 1.06838332 -0.02051500 -230.64510143 -0.02051500 -0.78830754 0.68D-01 0.16D+00 2.70
|
|
2 1 1 1.22978414 -0.86901226 -231.49359870 -0.84849726 -0.00042005 0.12D-03 0.17D-03 5.45
|
|
3 1 1 1.23360328 -0.87088260 -231.49546904 -0.00187034 -0.00040569 0.15D-05 0.40D-06 8.14
|
|
4 1 1 1.23379564 -0.87094364 -231.49553008 -0.00006104 -0.00000964 0.10D-07 0.11D-07 10.82
|
|
5 1 1 1.23380476 -0.87094642 -231.49553285 -0.00000277 -0.00000230 0.37D-09 0.92D-10 13.49
|
|
6 1 1 1.23380570 -0.87094669 -231.49553313 -0.00000028 -0.00000012 0.48D-11 0.42D-11 16.16
|
|
7 1 1 1.23380581 -0.87094673 -231.49553316 -0.00000003 -0.00000002 0.18D-12 0.54D-13 18.83
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23380581 -0.80080498 -231.42539142
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00642757 0.00300472
|
|
Space S -0.15678721 0.06865565
|
|
Space P -0.63759020 0.16214545
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.7%
|
|
S 16.1% 10.7%
|
|
P 0.2% 54.6% 2.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 18.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00300472 gnorms= 0.06865565 gnormp= 0.16214545 gnorm= 1.23380581
|
|
ecorri= -0.00642757 ecorrs= -0.15678721 ecorrp= -0.63759020 ecorr= -0.87094673
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2222222220\200 0.9460697
|
|
2222/2222222222\000 -0.1246119
|
|
2222/22222222\/\200 -0.1120642
|
|
2222/22222222\02/0\ 0.1120639
|
|
2222/2222222220/\\0 -0.0983077
|
|
2222/222222222\0/0\ 0.0896923
|
|
2222/22222222/02\0\ -0.0793205
|
|
2222/22222222/\\200 -0.0793199
|
|
2222/2222222220\002 -0.0658575
|
|
2222/2222222200\202 -0.0600996
|
|
2222/22222222//\\\0 0.0597279
|
|
2222/22222222\002/\ 0.0593684
|
|
2222/2222222220\/\0 0.0567585
|
|
2222/2222222202\200 -0.0545282
|
|
2222/22222222/\\/\0 0.0536290
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00300472 -0.00642757 0.85696559
|
|
Singles 0.06865565 -0.15678721 -0.34104011
|
|
Pairs 0.16214545 -0.63759018 -1.38687221
|
|
Total 1.23380581 -0.80080495 -0.87094673
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.62458644
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.99745064
|
|
One electron energy -709.36728167
|
|
Two electron energy 273.99192954
|
|
Virial quotient -1.00215623
|
|
Correlation energy -0.87094673
|
|
!RSPT2 STATE 1.6 Energy -231.495533163429
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -231.353579430358
|
|
|
|
Correlation energy -0.89943580
|
|
!RSPT3 STATE 1.6 Energy -231.524022236017
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 461.66 164.27 229.47 6.73 61.06 0.01
|
|
REAL TIME * 478.02 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 7 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 34 conf 54 CSFs
|
|
N elec internal: 24183 conf 68062 CSFs
|
|
N-1 el internal: 16160 conf 79522 CSFs
|
|
N-2 el internal: 4215 conf 32881 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.62458644
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 79522
|
|
|
|
Number of internal configurations: 10276
|
|
Number of singly external configurations: 3107890
|
|
Number of doubly external configurations: 3457389
|
|
Total number of contracted configurations: 6575555
|
|
Total number of uncontracted configurations: 333405117
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -22.83404394
|
|
Zeroth-order total energy: -113.61666313
|
|
First-order energy: -117.00792330
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7863062 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1006845 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 1.06836928 -0.02051078 -230.64509722 -0.02051078 -0.78830876 0.68D-01 0.16D+00 2.24
|
|
2 1 1 1.22978444 -0.86902880 -231.49361524 -0.84851802 -0.00042458 0.11D-03 0.17D-03 4.97
|
|
3 1 1 1.23359423 -0.87088067 -231.49546710 -0.00185186 -0.00039395 0.14D-05 0.40D-06 7.69
|
|
4 1 1 1.23378401 -0.87094082 -231.49552726 -0.00006015 -0.00000971 0.92D-08 0.11D-07 10.40
|
|
5 1 1 1.23379342 -0.87094368 -231.49553011 -0.00000286 -0.00000218 0.34D-09 0.88D-10 13.12
|
|
6 1 1 1.23379435 -0.87094395 -231.49553039 -0.00000027 -0.00000012 0.40D-11 0.39D-11 15.83
|
|
7 1 1 1.23379447 -0.87094398 -231.49553042 -0.00000003 -0.00000002 0.16D-12 0.48D-13 18.54
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23379447 -0.80080564 -231.42539208
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00642743 0.00300448
|
|
Space S -0.15677911 0.06863844
|
|
Space P -0.63759910 0.16215154
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.5%
|
|
S 16.5% 10.7%
|
|
P 0.2% 55.9% 2.3%
|
|
|
|
Initialization: 2.0%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 18.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00300448 gnorms= 0.06863844 gnormp= 0.16215154 gnorm= 1.23379447
|
|
ecorri= -0.00642743 ecorrs= -0.15677911 ecorrp= -0.63759910 ecorr= -0.87094398
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/22222222202\00 0.9460697
|
|
2222/22222222200\02 -0.1246122
|
|
2222/22222222\0/20\ 0.1120642
|
|
2222/22222222\/2\00 0.1120641
|
|
2222/22222222/0\\/\ 0.0821044
|
|
2222/222222222002\0 0.0802682
|
|
2222/222222222020\0 -0.0802678
|
|
2222/22222222/\2\00 0.0793199
|
|
2222/22222222/0\20\ -0.0793199
|
|
2222/222222222/\00\ 0.0757703
|
|
2222/22222222220\00 -0.0658575
|
|
2222/22222222022\00 -0.0600999
|
|
2222/22222222\/20\0 -0.0593684
|
|
2222/22222222\0/\/\ -0.0582618
|
|
2222/22222222002\02 -0.0545282
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00300448 -0.00642743 0.85696321
|
|
Singles 0.06863844 -0.15677911 -0.34102113
|
|
Pairs 0.16215154 -0.63759908 -1.38688606
|
|
Total 1.23379447 -0.80080562 -0.87094398
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.62458644
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.99753379
|
|
One electron energy -709.36743125
|
|
Two electron energy 273.99208186
|
|
Virial quotient -1.00215585
|
|
Correlation energy -0.87094398
|
|
!RSPT2 STATE 1.7 Energy -231.495530420662
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -231.353580785285
|
|
|
|
Correlation energy -0.89942920
|
|
!RSPT3 STATE 1.7 Energy -231.524015637059
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 631.55 169.88 164.27 229.47 6.73 61.06 0.01
|
|
REAL TIME * 650.18 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 70 conf 85 CSFs
|
|
N elec internal: 32295 conf 84094 CSFs
|
|
N-1 el internal: 25298 conf 92050 CSFs
|
|
N-2 el internal: 7973 conf 36454 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.84147258
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-03
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 92050
|
|
|
|
Number of internal configurations: 11645
|
|
Number of singly external configurations: 3791524
|
|
Number of doubly external configurations: 3468117
|
|
Total number of contracted configurations: 7271286
|
|
Total number of uncontracted configurations: 369121938
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -11.57171434
|
|
Zeroth-order total energy: -102.35433353
|
|
First-order energy: -128.48713906
|
|
|
|
Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 850645 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 1.06640672 -0.01992202 -230.86139460 -0.01992202 -0.84015379 0.66D-01 0.18D+00 2.95
|
|
2 1 1 1.23934098 -0.88870768 -231.73018026 -0.86878566 0.00544410 0.51D-03 0.61D-03 6.14
|
|
3 1 1 1.22754590 -0.88746276 -231.72893534 0.00124492 -0.00111959 0.82D-05 0.68D-05 9.42
|
|
4 1 1 1.22836362 -0.88773363 -231.72920621 -0.00027087 0.00010853 0.17D-06 0.12D-06 12.71
|
|
5 1 1 1.22829196 -0.88771255 -231.72918514 0.00002107 -0.00001393 0.33D-08 0.25D-08 15.90
|
|
6 1 1 1.22830143 -0.88771540 -231.72918799 -0.00000285 0.00000171 0.78D-10 0.55D-10 19.09
|
|
7 1 1 1.22830020 -0.88771503 -231.72918762 0.00000037 -0.00000023 0.18D-11 0.14D-11 22.27
|
|
8 1 1 1.22830038 -0.88771509 -231.72918767 -0.00000005 0.00000003 0.46D-13 0.33D-13 25.45
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.22830038 -0.81922497 -231.66069756
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00436388 0.00196753
|
|
Space S -0.15072620 0.06053453
|
|
Space P -0.66413490 0.16579832
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.3%
|
|
S 17.8% 9.0%
|
|
P 0.2% 56.8% 2.0%
|
|
|
|
Initialization: 1.8%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 25.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196753 gnorms= 0.06053453 gnormp= 0.16579832 gnorm= 1.22830038
|
|
ecorri= -0.00436388 ecorrs= -0.15072620 ecorrp= -0.66413490 ecorr= -0.88771509
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222022222222202200 0.9428583
|
|
22220222222222/\/0\ 0.1728021
|
|
2222022222222222000 -0.1444575
|
|
2222022222222200202 -0.1444573
|
|
2222022222222/0\2/\ 0.1068579
|
|
2222022222222/\2/\0 0.0807010
|
|
2222022222222//2\\0 0.0767961
|
|
|
|
|
|
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 0.00196753 -0.00436388 0.87825766
|
|
Singles 0.06053453 -0.15072619 -0.32665488
|
|
Pairs 0.16579832 -0.66413490 -1.43931787
|
|
Total 1.22830038 -0.81922497 -0.88771509
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.84147258
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 231.45859960
|
|
One electron energy -714.83065721
|
|
Two electron energy 279.22165056
|
|
Virial quotient -1.00116906
|
|
Correlation energy -0.88771509
|
|
!RSPT2 STATE 1.1 Energy -231.729187671926
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -231.591427817999
|
|
|
|
Correlation energy -0.92117028
|
|
!RSPT3 STATE 1.1 Energy -231.762642862012
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 857.40 225.86 169.88 164.27 229.47 6.73 61.06 0.01
|
|
REAL TIME * 878.75 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
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: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 29 conf 51 CSFs
|
|
N elec internal: 22965 conf 66880 CSFs
|
|
N-1 el internal: 14708 conf 78298 CSFs
|
|
N-2 el internal: 3687 conf 32033 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.62458644
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 78298
|
|
|
|
Number of internal configurations: 10091
|
|
Number of singly external configurations: 3057502
|
|
Number of doubly external configurations: 3457389
|
|
Total number of contracted configurations: 6524982
|
|
Total number of uncontracted configurations: 324940983
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -15.66388112
|
|
Zeroth-order total energy: -106.44650031
|
|
First-order energy: -124.17808613
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 988974 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 1.06072911 -0.01821873 -230.64280517 -0.01821873 -0.77912936 0.61D-01 0.16D+00 2.20
|
|
2 1 1 1.21965049 -0.85665519 -231.48124162 -0.83843645 -0.00040250 0.86D-04 0.15D-03 4.99
|
|
3 1 1 1.22333908 -0.85841921 -231.48300565 -0.00176403 -0.00036102 0.82D-06 0.28D-06 7.77
|
|
4 1 1 1.22350809 -0.85847239 -231.48305882 -0.00005317 -0.00000818 0.31D-08 0.42D-08 10.45
|
|
5 1 1 1.22351390 -0.85847415 -231.48306059 -0.00000176 -0.00000171 0.63D-10 0.22D-10 13.12
|
|
6 1 1 1.22351442 -0.85847430 -231.48306074 -0.00000015 -0.00000008 0.44D-12 0.49D-12 15.79
|
|
7 1 1 1.22351446 -0.85847431 -231.48306075 -0.00000001 -0.00000001 0.10D-13 0.40D-14 18.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22351446 -0.79141997 -231.41600641
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00619584 0.00275362
|
|
Space S -0.15040233 0.06101561
|
|
Space P -0.63482179 0.15974522
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.5%
|
|
S 16.7% 11.1%
|
|
P 0.1% 55.5% 2.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 4.0%
|
|
|
|
Total CPU: 18.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00275362 gnorms= 0.06101561 gnormp= 0.15974522 gnorm= 1.22351446
|
|
ecorri= -0.00619584 ecorrs= -0.15040233 ecorrp= -0.63482179 ecorr= -0.85847431
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2222222220\200 0.9460697
|
|
2222/2222222222\000 -0.1246119
|
|
2222/22222222\/\200 -0.1120642
|
|
2222/22222222\02/0\ 0.1120639
|
|
2222/2222222220/\\0 -0.0983077
|
|
2222/222222222\0/0\ 0.0896923
|
|
2222/22222222/02\0\ -0.0793205
|
|
2222/22222222/\\200 -0.0793199
|
|
2222/2222222220\002 -0.0658575
|
|
2222/2222222200\202 -0.0600996
|
|
2222/22222222//\\\0 0.0597279
|
|
2222/22222222\002/\ 0.0593684
|
|
2222/2222222220\/\0 0.0567585
|
|
2222/2222222202\200 -0.0545282
|
|
2222/22222222/\\/\0 0.0536290
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00275362 -0.00619584 0.84503269
|
|
Singles 0.06101561 -0.15040233 -0.32629083
|
|
Pairs 0.15974522 -0.63482177 -1.37721617
|
|
Total 1.22351446 -0.79141995 -0.85847431
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.62458644
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.96255167
|
|
One electron energy -709.28312139
|
|
Two electron energy 273.92024167
|
|
Virial quotient -1.00225365
|
|
Correlation energy -0.85847431
|
|
!RSPT2 STATE 1.6 Energy -231.483060746918
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -231.357850899823
|
|
|
|
Correlation energy -0.89715967
|
|
!RSPT3 STATE 1.6 Energy -231.521746110539
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1021.06 163.66 225.86 169.88 164.27 229.47 6.73 61.06 0.01
|
|
REAL TIME * 1044.71 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 7 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 34 conf 54 CSFs
|
|
N elec internal: 24183 conf 68062 CSFs
|
|
N-1 el internal: 16160 conf 79522 CSFs
|
|
N-2 el internal: 4215 conf 32881 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 )
|
|
Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 )
|
|
Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -230.62458644
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-03
|
|
Number of N-2 electron functions: 360
|
|
Number of N-1 electron functions: 79522
|
|
|
|
Number of internal configurations: 10276
|
|
Number of singly external configurations: 3107890
|
|
Number of doubly external configurations: 3457389
|
|
Total number of contracted configurations: 6575555
|
|
Total number of uncontracted configurations: 333405117
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 203.87981897
|
|
Core energy: -294.66243816
|
|
Zeroth-order valence energy: -15.66388103
|
|
Zeroth-order total energy: -106.44650022
|
|
First-order energy: -124.17808622
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7863062 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1006845 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 1.06072939 -0.01821882 -230.64280525 -0.01821882 -0.77913169 0.61D-01 0.16D+00 2.24
|
|
2 1 1 1.21964649 -0.85665627 -231.48124271 -0.83843745 -0.00039833 0.81D-04 0.15D-03 5.25
|
|
3 1 1 1.22332586 -0.85840446 -231.48299090 -0.00174819 -0.00035143 0.79D-06 0.28D-06 8.12
|
|
4 1 1 1.22349257 -0.85845687 -231.48304330 -0.00005240 -0.00000818 0.29D-08 0.40D-08 10.87
|
|
5 1 1 1.22349865 -0.85845871 -231.48304515 -0.00000184 -0.00000162 0.58D-10 0.21D-10 13.67
|
|
6 1 1 1.22349918 -0.85845886 -231.48304530 -0.00000015 -0.00000008 0.40D-12 0.46D-12 16.47
|
|
7 1 1 1.22349922 -0.85845887 -231.48304531 -0.00000001 -0.00000001 0.95D-14 0.38D-14 19.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22349922 -0.79140911 -231.41599554
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00619546 0.00275312
|
|
Space S -0.15039257 0.06100159
|
|
Space P -0.63482107 0.15974451
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.2%
|
|
S 16.4% 10.5%
|
|
P 0.2% 56.5% 2.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 19.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00275312 gnorms= 0.06100159 gnormp= 0.15974451 gnorm= 1.22349922
|
|
ecorri= -0.00619546 ecorrs= -0.15039257 ecorrp= -0.63482107 ecorr= -0.85845887
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/22222222202\00 0.9460697
|
|
2222/22222222200\02 -0.1246122
|
|
2222/22222222\0/20\ 0.1120642
|
|
2222/22222222\/2\00 0.1120641
|
|
2222/22222222/0\\/\ 0.0821044
|
|
2222/222222222002\0 0.0802682
|
|
2222/222222222020\0 -0.0802678
|
|
2222/22222222/\2\00 0.0793199
|
|
2222/22222222/0\20\ -0.0793199
|
|
2222/222222222/\00\ 0.0757703
|
|
2222/22222222220\00 -0.0658575
|
|
2222/22222222022\00 -0.0600999
|
|
2222/22222222\/20\0 -0.0593684
|
|
2222/22222222\0/\/\ -0.0582618
|
|
2222/22222222002\02 -0.0545282
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00275312 -0.00619546 0.84501814
|
|
Singles 0.06100159 -0.15039257 -0.32626825
|
|
Pairs 0.15974451 -0.63482105 -1.37720875
|
|
Total 1.22349922 -0.79140908 -0.85845887
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -230.62458644
|
|
Nuclear energy 203.87981897
|
|
Kinetic energy 230.96258913
|
|
One electron energy -709.28321538
|
|
Two electron energy 273.92035110
|
|
Virial quotient -1.00225342
|
|
Correlation energy -0.85845887
|
|
!RSPT2 STATE 1.7 Energy -231.483045308534
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -231.357861616652
|
|
|
|
Correlation energy -0.89716161
|
|
!RSPT3 STATE 1.7 Energy -231.521748048748
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3691.06 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1192.37 171.30 163.66 225.86 169.88 164.27 229.47 6.73 61.06 0.01
|
|
REAL TIME * 1218.43 SEC
|
|
DISK USED * 9.84 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -231.521748048748
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-231.52174805 -231.52174611 -231.76264286 -231.52401564 -231.52402224 -231.76308593 -230.62458644
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|