1290 lines
54 KiB
Plaintext
1290 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195980/molpro.a2I1E4Pohk/
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Global scratch directory : /state/partition1/1195980/molpro.a2I1E4Pohk/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195980/molpro.a2I1E4Pohk/
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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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***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B2g calculation
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memory,2000,m
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file,2,pyrazine_sa2cas8_avtz_b2g.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,5,0,4,0,4,0,3,0
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wf,42,1,0
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wf,42,6,0
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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,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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Commands initialized (810), CPU time= 0.00 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(10,8)/aug-cc-pVTZ 1Ag,1B2g calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 17:58:04
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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_sa2cas8_avtz_b2g.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) = -262.85091085 -262.63791028
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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 = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 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 * 0.11 0.01
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REAL TIME * 0.19 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: 12.85 SEC, REAL TIME: 15.29 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.22 SEC, REAL TIME: 5.28 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 * 42.79 42.67 0.01
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REAL TIME * 47.98 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: 16 ( 5 0 4 0 4 0 3 0 )
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Number of active orbitals: 8 ( 1 2 0 1 1 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: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 176 (396 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=6
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Number of states: 1
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Number of CSFs: 144 (392 determinants, 3136 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: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual )
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Total number of variables: 2007
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 4 0 -262.74441056 -262.74441056 0.00000000 0.00000002 0.00000000 0.00000000 0.12E-07 3.66
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.89E-09)
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Final energy: -262.74441056
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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 0.99871
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2.1 2.00000 0.00000 3 1 s 1.00057
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3.1 2.00000 0.00000 1 2 s 0.64922 3 2 s 0.60317
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4.1 2.00000 0.00000 1 2 s -0.47027 3 2 s 0.59174 3 1 py 0.37881 3 1 pz 0.48959
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7 1 s 0.33817
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5.1 2.00000 0.00000 3 1 py -0.40498 3 1 pz 0.66992 7 1 s -0.67102 7 3 s 0.30031
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6.1 1.00000 0.00000 1 2 s -0.37171 1 1 pz 0.79064 3 1 pz -0.41245
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1.2 1.00000 0.00000 1 1 px 0.50072 3 1 px 0.63595
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2.2 1.00000 0.00000 1 1 px 0.83776 3 1 px -0.57186
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1.3 2.00000 0.00000 3 1 s 1.00102
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2.3 2.00000 0.00000 1 1 py 0.28839 3 2 s 0.90705 7 1 s 0.32715
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3.3 2.00000 0.00000 1 1 py -0.59928 3 1 py 0.42418 3 1 pz 0.70343
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4.3 2.00000 0.00000 3 4 s 0.31047 3 1 py 0.59492 3 1 pz -0.55091 7 1 s 0.72957
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7 3 s -0.42137
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1.4 1.00000 0.00000 3 1 px 0.87643
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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 1.00063
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3.5 2.00000 0.00000 1 2 s 0.79292 3 2 s 0.44717 7 3 s -0.29040
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4.5 2.00000 0.00000 1 2 s -0.25995 3 2 s 0.46206 3 4 s 0.31333 3 1 py 0.51702
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7 1 s 0.81933 7 3 s -0.33835
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5.5 1.00000 0.00000 1 2 s -0.34815 1 5 s -0.58211 1 1 pz 0.83331 3 2 s 0.32177
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3 4 s -0.25392 3 5 s 0.69700
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1.6 1.00000 0.00000 1 1 px 0.75796 3 1 px 0.43376
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2.6 1.00000 0.00000 1 1 px -0.74767 3 1 px 1.08887
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1.7 2.00000 0.00000 3 1 s 1.00036
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2.7 2.00000 0.00000 1 1 py 0.50457 1 3 py -0.30124 3 2 s 0.71520 3 5 s 0.28055
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3 1 pz -0.36018 7 1 s 0.42159 7 3 s -0.55182
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3.7 2.00000 0.00000 1 1 py -0.50689 3 5 s 0.29478 3 1 py 0.68961 7 1 s 0.75291
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7 3 s -0.27618
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1.8 1.00000 0.00000 3 1 px 1.17349
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 20 0 0.93282122
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2 22 2 2 00 0 -0.16363842
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2 20 0 2 20 2 -0.14588075
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2 2a b 2 a0 b 0.09515707
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2 2b a 2 b0 a 0.09515707
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2 2b a 2 a0 b -0.07970710
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2 2a b 2 b0 a -0.07970710
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2 ab 2 2 ba 0 -0.07011818
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2 ba 2 2 ab 0 -0.07011818
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2 b0 a 2 2b a 0.06163376
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2 a0 b 2 2a b 0.06163376
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2 bb 2 2 aa 0 0.05206836
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2 aa 2 2 bb 0 0.05206836
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2 20 2 2 ab 0 0.05051219
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2 20 2 2 ba 0 -0.05051219
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Energy: -262.85091085
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CI Coefficients of symmetry 6
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=============================
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2 2b 2 a 20 0 -0.59146216
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2 2a 2 b 20 0 0.59146216
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a 22 2 2 b0 0 -0.27996654
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b 22 2 2 a0 0 0.27996654
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a 20 2 2 2b 0 -0.10858913
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b 20 2 2 2a 0 0.10858913
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b 2a b 2 20 a 0.08135062
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a 2b a 2 20 b 0.08135062
|
|
b 2b a 2 20 a -0.08038000
|
|
a 2a b 2 20 b -0.08038000
|
|
2 2b 0 a 20 2 0.07951841
|
|
2 2a 0 b 20 2 -0.07951841
|
|
2 20 b a 2b a -0.05267785
|
|
2 20 a b 2a b -0.05267785
|
|
a ba 2 2 2b 0 0.05190906
|
|
b ab 2 2 2a 0 0.05190906
|
|
2 22 b a a0 b 0.05070042
|
|
2 22 a b b0 a 0.05070042
|
|
|
|
Energy: -262.63791027
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.850910853721
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.60033297
|
|
One electron energy -769.29994215
|
|
Two electron energy 297.36698692
|
|
Virial ratio 2.00095422
|
|
|
|
!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 -262.637910274507
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.76289798
|
|
One electron energy -769.18727155
|
|
Two electron energy 297.46731690
|
|
Virial ratio 1.99952433
|
|
|
|
!MCSCF STATE 1.6 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 -15.58782 1 1 s 0.99871
|
|
2.1 2.00000 -11.26922 3 1 s 1.00057
|
|
3.1 2.00000 -1.30366 1 2 s 0.64922 3 2 s 0.60317
|
|
4.1 2.00000 -0.89002 1 2 s -0.47027 3 2 s 0.59174 3 1 py 0.37881 3 1 pz 0.48959
|
|
7 1 s 0.33817
|
|
5.1 2.00000 -0.69061 3 1 py -0.40498 3 1 pz 0.66992 7 1 s -0.67102 7 3 s 0.30031
|
|
6.1 1.87961 -0.40477 1 2 s -0.37171 1 1 pz 0.79064 3 1 pz -0.41245
|
|
1.2 1.95469 -0.56871 1 1 px 0.53136 3 1 px 0.61436
|
|
2.2 0.63301 0.00138 1 1 px 0.81867 3 1 px -0.59499
|
|
1.3 2.00000 -11.26926 3 1 s 1.00102
|
|
2.3 2.00000 -1.04474 1 1 py 0.28839 3 2 s 0.90705 7 1 s 0.32715
|
|
3.3 2.00000 -0.69903 1 1 py -0.59928 3 1 py 0.42418 3 1 pz 0.70343
|
|
4.3 2.00000 -0.60212 3 4 s 0.31047 3 1 py 0.59492 3 1 pz -0.55091 7 1 s 0.72957
|
|
7 3 s -0.42137
|
|
1.4 1.89509 -0.35014 3 1 px 0.87643
|
|
1.5 2.00000 -15.58782 1 1 s 0.99929
|
|
2.5 2.00000 -11.26800 3 1 s 1.00063
|
|
3.5 2.00000 -1.21688 1 2 s 0.79292 3 2 s 0.44717 7 3 s -0.29040
|
|
4.5 2.00000 -0.66959 1 2 s -0.25995 3 2 s 0.46206 3 4 s 0.31333 3 1 py 0.51702
|
|
7 1 s 0.81933 7 3 s -0.33835
|
|
5.5 1.61757 -0.43544 1 2 s -0.34815 1 5 s -0.58211 1 1 pz 0.83331 3 2 s 0.32177
|
|
3 4 s -0.25392 3 5 s 0.69700
|
|
1.6 1.84279 -0.43220 1 1 px 0.75432 3 1 px 0.43905
|
|
2.6 0.06974 0.35738 1 1 px -0.75134 3 1 px 1.08675
|
|
1.7 2.00000 -11.26799 3 1 s 1.00036
|
|
2.7 2.00000 -0.88544 1 1 py 0.50457 1 3 py -0.30124 3 2 s 0.71520 3 5 s 0.28055
|
|
3 1 pz -0.36018 7 1 s 0.42159 7 3 s -0.55182
|
|
3.7 2.00000 -0.54522 1 1 py -0.50689 3 5 s 0.29478 3 1 py 0.68961 7 1 s 0.75291
|
|
7 3 s -0.27618
|
|
1.8 0.10750 0.15444 3 1 px 1.17349
|
|
|
|
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
|
|
=============================
|
|
|
|
2 20 2 2 20 0 0.93153521
|
|
2 22 2 2 00 0 -0.16363842
|
|
2 20 0 2 20 2 -0.14618434
|
|
2 2a b 2 a0 b 0.09474412
|
|
2 2b a 2 b0 a 0.09474412
|
|
2 2a b 2 b0 a -0.07970916
|
|
2 2b a 2 a0 b -0.07970916
|
|
2 ab 2 2 ba 0 -0.06801590
|
|
2 ba 2 2 ab 0 -0.06801590
|
|
2 a0 b 2 2a b 0.06173490
|
|
2 b0 a 2 2b a 0.06173490
|
|
2 aa 2 2 bb 0 0.05206836
|
|
2 bb 2 2 aa 0 0.05206836
|
|
|
|
Energy: -262.85091085
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
2 2b 2 a 20 0 -0.58998053
|
|
2 2a 2 b 20 0 0.58998053
|
|
a 22 2 2 b0 0 -0.27980131
|
|
b 22 2 2 a0 0 0.27980131
|
|
a 20 2 2 2b 0 -0.11076649
|
|
b 20 2 2 2a 0 0.11076649
|
|
b 2a b 2 20 a 0.08190301
|
|
a 2b a 2 20 b 0.08190301
|
|
b 2b a 2 20 a -0.08040340
|
|
a 2a b 2 20 b -0.08040340
|
|
2 2b 0 a 20 2 0.07948973
|
|
2 2a 0 b 20 2 -0.07948973
|
|
2 20 b a 2b a -0.05363860
|
|
2 20 a b 2a b -0.05363860
|
|
2 22 a b b0 a 0.05065353
|
|
2 22 b a a0 b 0.05065353
|
|
|
|
Energy: -262.63791027
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 49.57 6.78 42.67 0.01
|
|
REAL TIME * 55.30 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: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 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: 1.93 sec, npass= 1 Memory used: 3.17 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85091085
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97368371
|
|
Zeroth-order valence energy: -21.56667746
|
|
Zeroth-order total energy: -134.45831679
|
|
First-order energy: -128.39259406
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06610515 -0.01983155 -262.87074240 -0.01983155 -0.87273540 0.66D-01 0.17D+00 4.00
|
|
2 1 1 1.23513499 -0.94422872 -263.79513958 -0.92439718 0.00100168 0.15D-03 0.15D-03 7.08
|
|
3 1 1 1.23483889 -0.94488110 -263.79579196 -0.00065238 -0.00059557 0.19D-05 0.28D-06 10.16
|
|
4 1 1 1.23490881 -0.94490649 -263.79581735 -0.00002539 0.00000589 0.18D-07 0.61D-08 13.24
|
|
5 1 1 1.23490855 -0.94490646 -263.79581731 0.00000003 -0.00000371 0.35D-09 0.42D-10 16.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23490855 -0.87443389 -263.72534475
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00410924 0.00184581
|
|
Space S -0.16444026 0.06536368
|
|
Space P -0.70588440 0.16769905
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 14.9% 9.5%
|
|
P 0.3% 48.9% 1.2%
|
|
|
|
Initialization: 17.7%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 16.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00184581 gnorms= 0.06536368 gnormp= 0.16769905 gnorm= 1.23490855
|
|
ecorri= -0.00410924 ecorrs= -0.16444026 ecorrp= -0.70588440 ecorr= -0.94490646
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9315352
|
|
22222/222\222/022\ 0.1744534
|
|
222222222222200220 -0.1636382
|
|
222220222022220222 -0.1461848
|
|
2222/0222\2222/22\ 0.1040226
|
|
2222//2222222\\220 0.0901852
|
|
2222/\2222222/\220 0.0839635
|
|
2222202222222/\220 0.0692873
|
|
2222/\222222220220 -0.0591395
|
|
|
|
|
|
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 0.00184581 -0.00410923 0.93602571
|
|
Singles 0.06536368 -0.16444032 -0.35538579
|
|
Pairs 0.16769905 -0.70588441 -1.52554638
|
|
Total 1.23490855 -0.87443396 -0.94490646
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85091085
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15036255
|
|
One electron energy -768.86198366
|
|
Two electron energy 295.98412198
|
|
Virial quotient -1.00245280
|
|
Correlation energy -0.94490646
|
|
!RSPT2 STATE 1.1 Energy -263.795817311076
|
|
|
|
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> -263.630513781634
|
|
|
|
Correlation energy -0.96273867
|
|
!RSPT3 STATE 1.1 Energy -263.813649521635
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 209.61 160.04 6.78 42.67 0.01
|
|
REAL TIME * 217.41 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: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 96 conf 144 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 27316 conf 115302 CSFs
|
|
N-2 el internal: 11528 conf 82693 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63791027
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 115302
|
|
|
|
Number of internal configurations: 5694
|
|
Number of singly external configurations: 4517556
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 6949380
|
|
Total number of uncontracted configurations: 638358667
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.84D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97368371
|
|
Zeroth-order valence energy: -20.76203503
|
|
Zeroth-order total energy: -133.65367436
|
|
First-order energy: -128.98423591
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.07874645 -0.02362393 -262.66153421 -0.02362393 -0.88710297 0.79D-01 0.17D+00 1.48
|
|
2 1 1 1.25147164 -0.96335415 -263.60126443 -0.93973022 0.00152326 0.24D-03 0.15D-03 4.49
|
|
3 1 1 1.25136324 -0.96413366 -263.60204393 -0.00077951 -0.00067046 0.49D-05 0.34D-06 7.50
|
|
4 1 1 1.25141828 -0.96415674 -263.60206702 -0.00002308 0.00001750 0.11D-06 0.96D-08 10.51
|
|
5 1 1 1.25142542 -0.96415901 -263.60206928 -0.00000226 -0.00000623 0.69D-08 0.11D-09 13.52
|
|
6 1 1 1.25142520 -0.96415894 -263.60206921 0.00000007 0.00000039 0.30D-09 0.65D-11 16.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25142520 -0.88873138 -263.52664165
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00435030 0.00257748
|
|
Space S -0.17442286 0.07736640
|
|
Space P -0.70995821 0.17148132
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 17.1% 11.9%
|
|
P 0.3% 58.9% 1.6%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 16.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00257748 gnorms= 0.07736640 gnormp= 0.17148132 gnorm= 1.25142520
|
|
ecorri= -0.00435030 ecorrs= -0.17442286 ecorrp= -0.70995821 ecorr= -0.96415894
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222222\20220 0.8343584
|
|
222/222222222\0220 -0.3956989
|
|
222/2022222222\220 -0.1566475
|
|
222/2/222\2222022\ -0.1392628
|
|
22222/222022\20222 -0.1124156
|
|
222220222/22\2/22\ -0.0999617
|
|
222/\/22222222\220 0.0898197
|
|
2222//222\22\2/22\ -0.0896235
|
|
222/2\222/2222022\ 0.0834023
|
|
222222222/22\/022\ -0.0830143
|
|
22222/222222\/\220 -0.0683466
|
|
2222/2222222\/\220 -0.0662677
|
|
2222/2222222\20220 0.0594926
|
|
222/222220222\0222 0.0577086
|
|
2222/0222222\20222 -0.0546977
|
|
22222/222022\22220 -0.0503581
|
|
|
|
|
|
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 0.00257748 -0.00435030 0.95471977
|
|
Singles 0.07736640 -0.17442276 -0.37845252
|
|
Pairs 0.17148132 -0.70995819 -1.54042619
|
|
Total 1.25142520 -0.88873125 -0.96415894
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63791027
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.33394837
|
|
One electron energy -768.68058952
|
|
Two electron energy 295.99647593
|
|
Virial quotient -1.00101818
|
|
Correlation energy -0.96415894
|
|
!RSPT2 STATE 1.6 Energy -263.602069210913
|
|
|
|
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> -263.410083645670
|
|
|
|
Correlation energy -0.96631719
|
|
!RSPT3 STATE 1.6 Energy -263.604227460838
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 367.75 158.14 160.04 6.78 42.67 0.01
|
|
REAL TIME * 377.60 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: 128 conf 176 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 30196 conf 117332 CSFs
|
|
N-2 el internal: 14571 conf 82886 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 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 -262.85091085
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 117332
|
|
|
|
Number of internal configurations: 6126
|
|
Number of singly external configurations: 4625344
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 7057600
|
|
Total number of uncontracted configurations: 639155236
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97368371
|
|
Zeroth-order valence energy: -14.19317697
|
|
Zeroth-order total energy: -127.08481630
|
|
First-order energy: -135.76609455
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06203149 -0.01860945 -262.86952030 -0.01860945 -0.86716256 0.62D-01 0.17D+00 1.55
|
|
2 1 1 1.23021365 -0.93731581 -263.78822666 -0.91870636 0.00088311 0.12D-03 0.14D-03 4.63
|
|
3 1 1 1.22991651 -0.93791104 -263.78882190 -0.00059524 -0.00054883 0.15D-05 0.24D-06 7.70
|
|
4 1 1 1.22998125 -0.93793419 -263.78884505 -0.00002315 0.00000402 0.96D-08 0.47D-08 10.78
|
|
5 1 1 1.22998096 -0.93793414 -263.78884499 0.00000005 -0.00000314 0.15D-09 0.27D-10 13.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.22998096 -0.86893985 -263.71985070
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00400236 0.00173868
|
|
Space S -0.16043134 0.06147695
|
|
Space P -0.70450615 0.16676534
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.5%
|
|
S 17.4% 11.1%
|
|
P 0.4% 57.7% 1.4%
|
|
|
|
Initialization: 3.1%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 13.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00173868 gnorms= 0.06147695 gnormp= 0.16676534 gnorm= 1.22998096
|
|
ecorri= -0.00400236 ecorrs= -0.16043134 ecorrp= -0.70450615 ecorr= -0.93793414
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9315352
|
|
22222/222\222/022\ 0.1744534
|
|
222222222222200220 -0.1636382
|
|
222220222022220222 -0.1461848
|
|
2222/0222\2222/22\ 0.1040226
|
|
2222//2222222\\220 0.0901852
|
|
2222/\2222222/\220 0.0839635
|
|
2222202222222/\220 0.0692873
|
|
2222/\222222220220 -0.0591395
|
|
|
|
|
|
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 0.00173868 -0.00400235 0.92929387
|
|
Singles 0.06147695 -0.16043136 -0.34633937
|
|
Pairs 0.16676534 -0.70450616 -1.52088864
|
|
Total 1.22998096 -0.86893987 -0.93793414
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85091085
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15118833
|
|
One electron energy -768.86825699
|
|
Two electron energy 295.99736762
|
|
Virial quotient -1.00242316
|
|
Correlation energy -0.93793414
|
|
!RSPT2 STATE 1.1 Energy -263.788844991873
|
|
|
|
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> -263.633517149347
|
|
|
|
Correlation energy -0.96259111
|
|
!RSPT3 STATE 1.1 Energy -263.813501962659
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 525.32 157.57 158.14 160.04 6.78 42.67 0.01
|
|
REAL TIME * 537.01 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: 6 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 96 conf 144 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 27316 conf 115302 CSFs
|
|
N-2 el internal: 11528 conf 82693 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: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 8 ( 1 2 0 1 1 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.63791027
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.68D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 115302
|
|
|
|
Number of internal configurations: 5694
|
|
Number of singly external configurations: 4517556
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 6949380
|
|
Total number of uncontracted configurations: 638358667
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.84D-01 FXMAX= 0.81D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97368371
|
|
Zeroth-order valence energy: -13.68650979
|
|
Zeroth-order total energy: -126.57814913
|
|
First-order energy: -136.05976115
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.06553636 -0.01966091 -262.65757118 -0.01966091 -0.87032803 0.66D-01 0.17D+00 1.48
|
|
2 1 1 1.23487791 -0.94163176 -263.57954204 -0.92197085 0.00120838 0.14D-03 0.12D-03 4.50
|
|
3 1 1 1.23454369 -0.94219672 -263.58010699 -0.00056496 -0.00053821 0.19D-05 0.23D-06 7.53
|
|
4 1 1 1.23460219 -0.94221826 -263.58012853 -0.00002154 0.00000937 0.18D-07 0.50D-08 10.55
|
|
5 1 1 1.23460354 -0.94221870 -263.58012898 -0.00000045 -0.00000353 0.44D-09 0.31D-10 13.55
|
|
6 1 1 1.23460376 -0.94221877 -263.58012904 -0.00000006 0.00000011 0.11D-10 0.73D-12 16.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23460376 -0.87183764 -263.50974791
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00391434 0.00196801
|
|
Space S -0.16340792 0.06462321
|
|
Space P -0.70451538 0.16801255
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 17.2% 11.8%
|
|
P 0.3% 58.9% 1.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 16.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00196801 gnorms= 0.06462321 gnormp= 0.16801255 gnorm= 1.23460376
|
|
ecorri= -0.00391434 ecorrs= -0.16340792 ecorrp= -0.70451538 ecorr= -0.94221877
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222222\20220 0.8343584
|
|
222/222222222\0220 -0.3956989
|
|
222/2022222222\220 -0.1566475
|
|
222/2/222\2222022\ -0.1392628
|
|
22222/222022\20222 -0.1124156
|
|
222220222/22\2/22\ -0.0999617
|
|
222/\/22222222\220 0.0898197
|
|
2222//222\22\2/22\ -0.0896235
|
|
222/2\222/2222022\ 0.0834023
|
|
222222222/22\/022\ -0.0830143
|
|
22222/222222\/\220 -0.0683466
|
|
2222/2222222\/\220 -0.0662677
|
|
2222/2222222\20220 0.0594926
|
|
222/222220222\0222 0.0577086
|
|
2222/0222222\20222 -0.0546977
|
|
22222/222022\22220 -0.0503581
|
|
|
|
|
|
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 0.00196801 -0.00391434 0.93375806
|
|
Singles 0.06462321 -0.16340790 -0.35319879
|
|
Pairs 0.16801255 -0.70451536 -1.52277804
|
|
Total 1.23460376 -0.87183760 -0.94221877
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.63791027
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.32977289
|
|
One electron energy -768.71423529
|
|
Two electron energy 296.05206187
|
|
Virial quotient -1.00095073
|
|
Correlation energy -0.94221877
|
|
!RSPT2 STATE 1.6 Energy -263.580129043400
|
|
|
|
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> -263.419447769698
|
|
|
|
Correlation energy -0.96488912
|
|
!RSPT3 STATE 1.6 Energy -263.602799393219
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 683.35 158.02 157.57 158.14 160.04 6.78 42.67 0.01
|
|
REAL TIME * 697.04 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.602799393219
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.60279939 -263.81350196 -263.60422746 -263.81364952 -262.63791027
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|