1314 lines
54 KiB
Plaintext
1314 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1195559/molpro.HGGuDI7CLE/
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Global scratch directory : /state/partition2/1195559/molpro.HGGuDI7CLE/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195559/molpro.HGGuDI7CLE/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation
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memory,2000,m
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file,2,pyrazine_sa2cas6_avtz_b2u.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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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,3,0
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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,42,3,0}
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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,42,3,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation
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64 bit serial version DATE: 18-Jan-22 TIME: 14:49:53
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrazine_sa2cas6_avtz_b2u.wfu assigned. Implementation=df Size= 19.77 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.35778326
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_LUMO = 2.20000000
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_ELUMO = 0.09274428
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_ENERGY(1:2) = -262.85081685 -262.66806390
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.08204438
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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 = 13-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.65932284
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.77 500 610 700 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 * 0.20 SEC
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DISK USED * 31.26 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 N S aug-cc-pVTZ selected for orbital group 1
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Library entry N P aug-cc-pVTZ selected for orbital group 1
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Library entry N D aug-cc-pVTZ selected for orbital group 1
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Library entry N F aug-cc-pVTZ selected for orbital group 1
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Library entry C S aug-cc-pVTZ selected for orbital group 2
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Library entry C P aug-cc-pVTZ selected for orbital group 2
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Library entry C D aug-cc-pVTZ selected for orbital group 2
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Library entry C 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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 N 7.00 0.000000000 0.000000000 -2.666201110
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2 N 7.00 0.000000000 0.000000000 2.666201110
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3 C 6.00 0.000000000 2.131886860 -1.315108630
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4 C 6.00 0.000000000 -2.131886860 -1.315108630
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5 C 6.00 0.000000000 2.131886860 1.315108630
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6 C 6.00 0.000000000 -2.131886860 1.315108630
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7 H 1.00 0.000000000 3.887514120 -2.352342260
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8 H 1.00 0.000000000 -3.887514120 -2.352342260
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9 H 1.00 0.000000000 3.887514120 2.352342260
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10 H 1.00 0.000000000 -3.887514120 2.352342260
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Bond lengths in Bohr (Angstrom)
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1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
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( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
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3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
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( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
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Bond angles
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1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
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2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
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3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
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5-3-7 120.57481266 6-4-8 120.57481266
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
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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 + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
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NUCLEAR REPULSION ENERGY 209.08204438
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Eigenvalues of metric
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1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
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2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
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3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
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4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
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5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
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6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
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7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
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8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01
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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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2132.017 MB (compressed) written to integral file ( 64.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.95 SEC, REAL TIME: 15.64 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.52 SEC, REAL TIME: 5.60 SEC
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FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 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 1556.10 500 700 610 900 950 970 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 19.77 500 610 700 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 * 43.55 43.43 0.01
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REAL TIME * 160.33 SEC
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DISK USED * 5.34 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 0 4 0 5 0 3 0 )
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Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
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Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 52 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 40 (96 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
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1210 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 182 active/virtual )
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Total number of variables: 1410
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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 7 8 0 -262.75944038 -262.75944038 -0.00000000 0.00000024 0.00000000 0.00000000 0.24E-06 3.16
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.66E-11)
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Final energy: -262.75944038
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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 0.99869
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2.1 2.00000 0.00000 3 1 s 1.00051
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3.1 2.00000 0.00000 1 2 s 0.64206 3 2 s 0.61204
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4.1 2.00000 0.00000 1 2 s -0.51050 3 2 s 0.58436 3 1 py 0.34768 3 1 pz 0.48051
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7 1 s 0.32626
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5.1 2.00000 0.00000 1 1 pz 0.34821 3 1 py -0.46919 3 1 pz 0.48257 7 1 s -0.59357
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7 3 s 0.27287
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6.1 2.00000 0.00000 1 2 s -0.27351 1 1 pz 0.71723 3 1 pz -0.63278 7 1 s 0.40326
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1.2 1.00000 0.00000 1 1 px 0.47980 3 1 px 0.64507
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2.2 1.00000 0.00000 1 1 px 0.85957 3 1 px -0.55712
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1.3 2.00000 0.00000 3 1 s 1.00098
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2.3 2.00000 0.00000 1 1 py 0.27487 3 2 s 0.91031 7 1 s 0.32750
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3.3 2.00000 0.00000 1 1 py -0.59283 3 1 py 0.42198 3 1 pz 0.71386
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4.3 2.00000 0.00000 3 4 s 0.32074 3 1 py 0.60249 3 1 pz -0.54060 7 1 s 0.73030
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7 3 s -0.42530
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1.4 1.00000 0.00000 3 1 px 0.87879
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1.5 2.00000 0.00000 1 1 s 0.99929
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2.5 2.00000 0.00000 3 1 s 1.00055
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3.5 2.00000 0.00000 1 2 s 0.78549 3 2 s 0.45461 7 3 s -0.29025
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4.5 2.00000 0.00000 3 2 s 0.44640 3 4 s 0.32301 3 1 py 0.53086 7 1 s 0.81580
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7 3 s -0.33084
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5.5 2.00000 0.00000 1 2 s -0.36321 1 5 s -0.58542 1 1 pz 0.81520 3 2 s 0.34803
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3 5 s 0.69502
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1.6 1.00000 0.00000 1 1 px 0.71513 3 1 px 0.48870
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2.6 1.00000 0.00000 1 1 px -0.80945 3 1 px 1.03332
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1.7 2.00000 0.00000 3 1 s 1.00028
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2.7 2.00000 0.00000 1 1 py 0.49099 1 3 py -0.29512 3 2 s 0.72358 3 5 s 0.28401
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3 1 pz -0.36050 7 1 s 0.43197 7 3 s -0.54026
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3.7 2.00000 0.00000 1 1 py -0.50722 3 5 s 0.28870 3 1 py 0.69662 7 1 s 0.74656
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7 3 s -0.26761
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1.8 1.00000 0.00000 3 1 px 1.09478
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CI Coefficients of symmetry 1
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=============================
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20 2 20 0 0.93379552
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22 2 00 0 -0.16287300
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20 0 20 2 -0.15086612
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2a b a0 b 0.09620998
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2b a b0 a 0.09620998
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2b a a0 b -0.08051880
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2a b b0 a -0.08051880
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ab 2 ba 0 -0.07026525
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ba 2 ab 0 -0.07026525
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a0 b 2a b 0.06174994
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b0 a 2b a 0.06174994
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bb 2 aa 0 0.05334329
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aa 2 bb 0 0.05334329
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Energy: -262.85081685
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CI Coefficients of symmetry 3
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=============================
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2a b 20 0 -0.54373570
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2b a 20 0 0.54373570
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20 2 b0 a 0.31834606
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20 2 a0 b -0.31834606
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b2 a 20 0 0.12948273
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a2 b 20 0 -0.12948273
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2a a bb 0 0.11715695
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2b b aa 0 0.11715695
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ab 2 b0 a 0.10868516
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ba 2 a0 b 0.10868516
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20 0 2a b -0.09936024
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20 0 2b a 0.09936024
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|
2b a ba 0 -0.09698327
|
|
2a b ab 0 -0.09698327
|
|
bb 2 a0 a -0.09468741
|
|
aa 2 b0 b -0.09468741
|
|
b0 a 20 2 -0.09054720
|
|
a0 b 20 2 0.09054720
|
|
20 2 0a b 0.07787143
|
|
20 2 0b a -0.07787143
|
|
0b a 20 2 -0.05789226
|
|
0a b 20 2 0.05789226
|
|
2b a 02 0 -0.05591903
|
|
2a b 02 0 0.05591903
|
|
|
|
Energy: -262.66806390
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.850816847192
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.54358080
|
|
One electron energy -769.32038983
|
|
Two electron energy 297.38752861
|
|
Virial ratio 2.00117023
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.668063904280
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.06589878
|
|
One electron energy -769.23448260
|
|
Two electron energy 297.48437432
|
|
Virial ratio 1.99848770
|
|
|
|
!MCSCF STATE 1.3 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
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.659323336165 au = -1.675723004731 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57440 1 1 s 0.99869
|
|
2.1 2.00000 -11.27308 3 1 s 1.00051
|
|
3.1 2.00000 -1.30286 1 2 s 0.64206 3 2 s 0.61204
|
|
4.1 2.00000 -0.89995 1 2 s -0.51050 3 2 s 0.58436 3 1 py 0.34768 3 1 pz 0.48051
|
|
7 1 s 0.32626
|
|
5.1 2.00000 -0.72480 1 1 pz 0.34821 3 1 py -0.46919 3 1 pz 0.48257 7 1 s -0.59357
|
|
7 3 s 0.27287
|
|
6.1 2.00000 -0.40621 1 2 s -0.27351 1 1 pz 0.71723 3 1 pz -0.63278 7 1 s 0.40326
|
|
1.2 1.91059 -0.54886 1 1 px 0.50593 3 1 px 0.62768
|
|
2.2 0.45610 0.04702 1 1 px 0.84445 3 1 px -0.57664
|
|
1.3 2.00000 -11.27311 3 1 s 1.00098
|
|
2.3 2.00000 -1.04843 1 1 py 0.27487 3 2 s 0.91031 7 1 s 0.32750
|
|
3.3 2.00000 -0.69890 1 1 py -0.59283 3 1 py 0.42198 3 1 pz 0.71386
|
|
4.3 2.00000 -0.60727 3 4 s 0.32074 3 1 py 0.60249 3 1 pz -0.54060 7 1 s 0.73030
|
|
7 3 s -0.42530
|
|
1.4 1.56611 -0.31014 3 1 px 0.87879
|
|
1.5 2.00000 -15.57441 1 1 s 0.99929
|
|
2.5 2.00000 -11.27189 3 1 s 1.00055
|
|
3.5 2.00000 -1.21403 1 2 s 0.78549 3 2 s 0.45461 7 3 s -0.29025
|
|
4.5 2.00000 -0.67469 3 2 s 0.44640 3 4 s 0.32301 3 1 py 0.53086 7 1 s 0.81580
|
|
7 3 s -0.33084
|
|
5.5 2.00000 -0.49378 1 2 s -0.36321 1 5 s -0.58542 1 1 pz 0.81520 3 2 s 0.34803
|
|
3 5 s 0.69502
|
|
1.6 1.76776 -0.40472 1 1 px 0.72338 3 1 px 0.47809
|
|
2.6 0.07736 0.36451 1 1 px -0.80208 3 1 px 1.03827
|
|
1.7 2.00000 -11.27188 3 1 s 1.00028
|
|
2.7 2.00000 -0.88416 1 1 py 0.49099 1 3 py -0.29512 3 2 s 0.72358 3 5 s 0.28401
|
|
3 1 pz -0.36050 7 1 s 0.43197 7 3 s -0.54026
|
|
3.7 2.00000 -0.54639 1 1 py -0.50722 3 5 s 0.28870 3 1 py 0.69662 7 1 s 0.74656
|
|
7 3 s -0.26761
|
|
1.8 0.22208 0.11904 3 1 px 1.09478
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 2 20 0 0.93528393
|
|
22 2 00 0 -0.16287300
|
|
20 0 20 2 -0.15130922
|
|
2b a b0 a 0.09608580
|
|
2a b a0 b 0.09608580
|
|
2a b b0 a -0.08060598
|
|
2b a a0 b -0.08060598
|
|
ab 2 ba 0 -0.07078586
|
|
ba 2 ab 0 -0.07078586
|
|
b0 a 2b a 0.06186486
|
|
a0 b 2a b 0.06186486
|
|
aa 2 bb 0 0.05334329
|
|
bb 2 aa 0 0.05334329
|
|
02 2 20 0 -0.05041858
|
|
|
|
Energy: -262.85081685
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a b 20 0 -0.53865688
|
|
2b a 20 0 0.53865688
|
|
20 2 b0 a 0.32254627
|
|
20 2 a0 b -0.32254627
|
|
a2 b 20 0 -0.14615391
|
|
b2 a 20 0 0.14615391
|
|
2b b aa 0 0.11623383
|
|
2a a bb 0 0.11623383
|
|
2a b ab 0 -0.10273502
|
|
2b a ba 0 -0.10273502
|
|
20 0 2b a 0.10010453
|
|
20 0 2a b -0.10010453
|
|
ab 2 b0 a 0.09745303
|
|
ba 2 a0 b 0.09745303
|
|
bb 2 a0 a -0.09490341
|
|
aa 2 b0 b -0.09490341
|
|
b0 a 20 2 -0.09208397
|
|
a0 b 20 2 0.09208397
|
|
20 2 0b a -0.07503314
|
|
20 2 0a b 0.07503314
|
|
0a b 20 2 0.05496601
|
|
0b a 20 2 -0.05496601
|
|
2a b 02 0 0.05451799
|
|
2b a 02 0 -0.05451799
|
|
02 2 a0 b 0.05335101
|
|
02 2 b0 a -0.05335101
|
|
|
|
Energy: -262.66806390
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 48.69 5.14 43.43 0.01
|
|
REAL TIME * 166.93 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.99 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85081685
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1225338
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 3655364
|
|
Total number of uncontracted configurations: 177836580
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97426916
|
|
Zeroth-order valence energy: -21.55007257
|
|
Zeroth-order total energy: -134.44229735
|
|
First-order energy: -128.40851949
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06547771 -0.01964331 -262.87046016 -0.01964331 -0.87261171 0.65D-01 0.17D+00 3.21
|
|
2 1 1 1.23570355 -0.94529477 -263.79611162 -0.92565146 0.00121362 0.54D-04 0.13D-03 4.17
|
|
3 1 1 1.23520425 -0.94566241 -263.79647926 -0.00036764 -0.00040154 0.70D-06 0.14D-06 5.12
|
|
4 1 1 1.23525059 -0.94567818 -263.79649503 -0.00001577 0.00000439 0.10D-08 0.25D-08 6.08
|
|
5 1 1 1.23524976 -0.94567792 -263.79649476 0.00000026 -0.00000145 0.21D-10 0.51D-11 7.02
|
|
6 1 1 1.23524992 -0.94567796 -263.79649481 -0.00000004 0.00000002 0.60D-13 0.11D-12 7.96
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23524992 -0.87510298 -263.72591983
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00506221 0.00240656
|
|
Space S -0.16211280 0.06448076
|
|
Space P -0.70792798 0.16836261
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 12.6% 6.5%
|
|
P 0.4% 35.4% 3.0%
|
|
|
|
Initialization: 34.3%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 8.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00240656 gnorms= 0.06448076 gnormp= 0.16836261 gnorm= 1.23524992
|
|
ecorri= -0.00506221 ecorrs= -0.16211280 ecorrp= -0.70792798 ecorr= -0.94567796
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9352840
|
|
22222/222\222/022\ 0.1766920
|
|
222222222222200220 -0.1628726
|
|
222220222022220222 -0.1513087
|
|
2222/0222\2222/22\ 0.1034040
|
|
2222//2222222\\220 0.0923932
|
|
2222/\2222222/\220 0.0882279
|
|
222202222222220220 -0.0504193
|
|
|
|
|
|
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 0.00240656 -0.00506221 0.93473701
|
|
Singles 0.06448076 -0.16211279 -0.35037361
|
|
Pairs 0.16836261 -0.70792796 -1.53004136
|
|
Total 1.23524992 -0.87510296 -0.94567796
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85081685
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.13257350
|
|
One electron energy -768.86461874
|
|
Two electron energy 295.98607955
|
|
Virial quotient -1.00252314
|
|
Correlation energy -0.94567796
|
|
!RSPT2 STATE 1.1 Energy -263.796494807180
|
|
|
|
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> -263.630327113516
|
|
|
|
Correlation energy -0.96288999
|
|
!RSPT3 STATE 1.1 Energy -263.813706837349
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 99.85 51.16 5.14 43.43 0.01
|
|
REAL TIME * 219.50 SEC
|
|
DISK USED * 5.34 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 32 conf 40 CSFs
|
|
N elec internal: 8595 conf 17737 CSFs
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
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 -262.66806390
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 36330
|
|
|
|
Number of internal configurations: 3780
|
|
Number of singly external configurations: 1189030
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 3618940
|
|
Total number of uncontracted configurations: 171586651
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97426916
|
|
Zeroth-order valence energy: -20.86334451
|
|
Zeroth-order total energy: -133.75556930
|
|
First-order energy: -128.91249461
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477485 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 1.07648296 -0.02294489 -262.69100879 -0.02294489 -0.87981495 0.76D-01 0.17D+00 0.67
|
|
2 1 1 1.25224315 -0.95712986 -263.62519376 -0.93418497 0.00107746 0.96D-04 0.14D-03 1.59
|
|
3 1 1 1.25183834 -0.95754585 -263.62560975 -0.00041599 -0.00038084 0.19D-05 0.31D-06 2.51
|
|
4 1 1 1.25191170 -0.95757049 -263.62563439 -0.00002464 0.00000578 0.72D-08 0.78D-08 3.44
|
|
5 1 1 1.25191306 -0.95757092 -263.62563483 -0.00000043 -0.00000198 0.41D-09 0.39D-10 4.37
|
|
6 1 1 1.25191340 -0.95757102 -263.62563492 -0.00000010 0.00000005 0.27D-11 0.17D-11 5.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25191340 -0.88199700 -263.55006090
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00483635 0.00255551
|
|
Space S -0.15783673 0.07534163
|
|
Space P -0.71932392 0.17401625
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.6%
|
|
S 17.9% 10.0%
|
|
P 0.6% 51.1% 4.3%
|
|
|
|
Initialization: 3.6%
|
|
Other: 5.8%
|
|
|
|
Total CPU: 5.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00255551 gnorms= 0.07534163 gnormp= 0.17401625 gnorm= 1.25191340
|
|
ecorri= -0.00483635 ecorrs= -0.15783673 ecorrp= -0.71932392 ecorr= -0.95757102
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222\22220220 0.7617758
|
|
2222202222222/022\ 0.4561496
|
|
2222/2222\22220220 0.2066927
|
|
22222/222/222\\220 -0.2013231
|
|
2222//2222222\022\ 0.1643778
|
|
22222022202222/22\ 0.1415686
|
|
2222/0222\22220222 -0.1302266
|
|
22222022222220/22\ -0.1061131
|
|
2222/\2222222/022\ 0.1000026
|
|
22222/222\222/\220 0.0892357
|
|
22220/222\22220222 -0.0777337
|
|
22222/222\22202220 -0.0770997
|
|
2222022222222/022\ -0.0754496
|
|
2222202220222/222\ -0.0603285
|
|
2222/2222/222\\220 -0.0552203
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
222220222\22220220 3.2 0.0511314
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00255551 -0.00483635 0.94706949
|
|
Singles 0.07534163 -0.15783672 -0.34272196
|
|
Pairs 0.17401625 -0.71932391 -1.56191854
|
|
Total 1.25191340 -0.88199697 -0.95757102
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66806390
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.55454881
|
|
One electron energy -768.66411866
|
|
Two electron energy 295.95643936
|
|
Virial quotient -1.00026972
|
|
Correlation energy -0.95757102
|
|
!RSPT2 STATE 1.3 Energy -263.625634921808
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.435412193532
|
|
|
|
Correlation energy -0.96065359
|
|
!RSPT3 STATE 1.3 Energy -263.628717490551
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 147.24 47.38 51.16 5.14 43.43 0.01
|
|
REAL TIME * 267.97 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
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 -262.85081685
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1225338
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 3655364
|
|
Total number of uncontracted configurations: 177836580
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97426916
|
|
Zeroth-order valence energy: -14.17358617
|
|
Zeroth-order total energy: -127.06581096
|
|
First-order energy: -135.78500589
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06172574 -0.01851772 -262.86933457 -0.01851772 -0.86738220 0.62D-01 0.17D+00 0.67
|
|
2 1 1 1.23097348 -0.93865747 -263.78947432 -0.92013975 0.00116257 0.48D-04 0.12D-03 1.62
|
|
3 1 1 1.23049341 -0.93899976 -263.78981661 -0.00034229 -0.00037659 0.60D-06 0.12D-06 2.58
|
|
4 1 1 1.23053714 -0.93901457 -263.78983142 -0.00001481 0.00000399 0.88D-09 0.21D-08 3.54
|
|
5 1 1 1.23053635 -0.93901432 -263.78983117 0.00000025 -0.00000131 0.17D-10 0.44D-11 4.50
|
|
6 1 1 1.23053650 -0.93901436 -263.78983121 -0.00000004 0.00000001 0.48D-13 0.85D-13 5.44
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23053650 -0.86985341 -263.72067026
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00492114 0.00225322
|
|
Space S -0.15834745 0.06081771
|
|
Space P -0.70658483 0.16746557
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.4%
|
|
S 18.0% 9.6%
|
|
P 0.4% 52.2% 4.4%
|
|
|
|
Initialization: 3.5%
|
|
Other: 5.5%
|
|
|
|
Total CPU: 5.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00225322 gnorms= 0.06081771 gnormp= 0.16746557 gnorm= 1.23053650
|
|
ecorri= -0.00492114 ecorrs= -0.15834745 ecorrp= -0.70658483 ecorr= -0.93901436
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9352840
|
|
22222/222\222/022\ 0.1766920
|
|
222222222222200220 -0.1628726
|
|
222220222022220222 -0.1513087
|
|
2222/0222\2222/22\ 0.1034040
|
|
2222//2222222\\220 0.0923932
|
|
2222/\2222222/\220 0.0882279
|
|
222202222222220220 -0.0504193
|
|
|
|
|
|
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 0.00225322 -0.00492114 0.92838952
|
|
Singles 0.06081771 -0.15834745 -0.34187491
|
|
Pairs 0.16746557 -0.70658481 -1.52552898
|
|
Total 1.23053650 -0.86985339 -0.93901436
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85081685
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.12873833
|
|
One electron energy -768.87502986
|
|
Two electron energy 296.00315427
|
|
Virial quotient -1.00251243
|
|
Correlation energy -0.93901436
|
|
!RSPT2 STATE 1.1 Energy -263.789831208971
|
|
|
|
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> -263.633380188814
|
|
|
|
Correlation energy -0.96297275
|
|
!RSPT3 STATE 1.1 Energy -263.813789598588
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 195.76 48.52 47.38 51.16 5.14 43.43 0.01
|
|
REAL TIME * 317.64 SEC
|
|
DISK USED * 5.34 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 32 conf 40 CSFs
|
|
N elec internal: 8595 conf 17737 CSFs
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 )
|
|
|
|
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 -262.66806390
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 36330
|
|
|
|
Number of internal configurations: 3780
|
|
Number of singly external configurations: 1189030
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 3618940
|
|
Total number of uncontracted configurations: 171586651
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97426916
|
|
Zeroth-order valence energy: -13.80305575
|
|
Zeroth-order total energy: -126.69528054
|
|
First-order energy: -135.97278337
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 477485 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 1.05888721 -0.01766616 -262.68573007 -0.01766616 -0.86211288 0.59D-01 0.17D+00 0.66
|
|
2 1 1 1.23110342 -0.93308006 -263.60114396 -0.91541390 0.00093962 0.63D-04 0.10D-03 1.59
|
|
3 1 1 1.23060548 -0.93336506 -263.60142896 -0.00028500 -0.00030294 0.61D-06 0.18D-06 2.52
|
|
4 1 1 1.23066790 -0.93338552 -263.60144942 -0.00002046 0.00000365 0.17D-08 0.27D-08 3.44
|
|
5 1 1 1.23066750 -0.93338539 -263.60144929 0.00000013 -0.00000125 0.29D-10 0.89D-11 4.35
|
|
6 1 1 1.23066779 -0.93338547 -263.60144937 -0.00000008 0.00000002 0.12D-12 0.19D-12 5.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23066779 -0.86418513 -263.53224904
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00442808 0.00209229
|
|
Space S -0.14566049 0.05810857
|
|
Space P -0.71409656 0.17046692
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.6%
|
|
S 18.4% 9.7%
|
|
P 0.4% 51.8% 4.4%
|
|
|
|
Initialization: 3.6%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 5.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00209229 gnorms= 0.05810857 gnormp= 0.17046692 gnorm= 1.23066779
|
|
ecorri= -0.00442808 ecorrs= -0.14566049 ecorrp= -0.71409656 ecorr= -0.93338547
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222\22220220 0.7617758
|
|
2222202222222/022\ 0.4561496
|
|
2222/2222\22220220 0.2066927
|
|
22222/222/222\\220 -0.2013231
|
|
2222//2222222\022\ 0.1643778
|
|
22222022202222/22\ 0.1415686
|
|
2222/0222\22220222 -0.1302266
|
|
22222022222220/22\ -0.1061131
|
|
2222/\2222222/022\ 0.1000026
|
|
22222/222\222/\220 0.0892357
|
|
22220/222\22220222 -0.0777337
|
|
22222/222\22202220 -0.0770997
|
|
2222022222222/022\ -0.0754496
|
|
2222202220222/222\ -0.0603285
|
|
2222/2222/222\\220 -0.0552203
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00209229 -0.00442808 0.92382013
|
|
Singles 0.05810857 -0.14566049 -0.31464875
|
|
Pairs 0.17046692 -0.71409655 -1.54255685
|
|
Total 1.23066779 -0.86418512 -0.93338547
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66806390
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.58036416
|
|
One electron energy -768.75792859
|
|
Two electron energy 296.07443484
|
|
Virial quotient -1.00008000
|
|
Correlation energy -0.93338547
|
|
!RSPT2 STATE 1.3 Energy -263.601449373014
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.447085390696
|
|
|
|
Correlation energy -0.95871664
|
|
!RSPT3 STATE 1.3 Energy -263.626780546570
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 243.21 47.44 48.52 47.38 51.16 5.14 43.43 0.01
|
|
REAL TIME * 366.19 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.626780546570
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62678055 -263.81378960 -263.62871749 -263.81370684 -262.66806390
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|