1290 lines
54 KiB
Plaintext
1290 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1195560/molpro.5EQUPsfXnZ/
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Global scratch directory : /state/partition2/1195560/molpro.5EQUPsfXnZ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195560/molpro.5EQUPsfXnZ/
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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= 0.00 sec
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***,pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag and triplet 1B2u calculation
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memory,2000,m
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file,2,pyrazine_sa2cas6_avtz_3b2u.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,42,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,2}
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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,42,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 and triplet 1B2u calculation
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64 bit serial version DATE: 18-Jan-22 TIME: 15:05:53
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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_3b2u.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) = -262.84901127 -262.67911204
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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 0.00
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REAL TIME * 0.18 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: 12.92 SEC, REAL TIME: 15.69 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.48 SEC, REAL TIME: 5.97 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 * 44.05 43.93 0.00
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REAL TIME * 169.93 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=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 48 (56 determinants, 225 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: 1370
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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 5 6 0 -262.76406165 -262.76406165 -0.00000000 0.00000004 0.00000000 0.00000000 0.46E-07 36.77
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-11)
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Final energy: -262.76406165
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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 1.00053
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3.1 2.00000 0.00000 1 2 s 0.63448 3 2 s 0.61915
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4.1 2.00000 0.00000 1 2 s -0.50907 3 2 s 0.57929 3 1 py 0.35651 3 1 pz 0.48117
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7 1 s 0.32849
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5.1 2.00000 0.00000 1 1 pz 0.33676 3 1 py -0.46741 3 1 pz 0.49624 7 1 s -0.59581
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7 3 s 0.27462
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6.1 2.00000 0.00000 1 2 s -0.28046 1 1 pz 0.71603 3 1 pz -0.62653 7 1 s 0.39909
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1.2 1.00000 0.00000 1 1 px 0.50753 3 1 px 0.61993
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2.2 1.00000 0.00000 1 1 px 0.80224 3 1 px -0.59186
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1.3 2.00000 0.00000 3 1 s 1.00100
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2.3 2.00000 0.00000 1 1 py 0.26681 3 2 s 0.91270 7 1 s 0.32899
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3.3 2.00000 0.00000 1 1 py -0.58729 3 1 py 0.41795 3 1 pz 0.72356
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4.3 2.00000 0.00000 3 4 s 0.31616 3 1 py 0.61093 3 1 pz -0.53182 7 1 s 0.73011
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7 3 s -0.42918
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1.4 1.00000 0.00000 3 1 px 0.87599
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1.5 2.00000 0.00000 1 1 s 0.99931
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2.5 2.00000 0.00000 3 1 s 1.00056
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3.5 2.00000 0.00000 1 2 s 0.78039 3 2 s 0.45937 7 3 s -0.29188
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4.5 2.00000 0.00000 3 2 s 0.44626 3 4 s 0.32004 3 1 py 0.53419 7 1 s 0.81621
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7 3 s -0.33163
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5.5 2.00000 0.00000 1 2 s -0.36343 1 5 s -0.58127 1 1 pz 0.81071 3 2 s 0.34928
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3 5 s 0.68699
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1.6 1.00000 0.00000 1 1 px 0.70865 3 1 px 0.48447
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2.6 1.00000 0.00000 1 1 px -0.85482 3 1 px 0.99998
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1.7 2.00000 0.00000 3 1 s 1.00030
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2.7 2.00000 0.00000 1 1 py 0.48184 1 3 py -0.29327 3 2 s 0.72823 3 5 s 0.28564
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3 1 pz -0.36248 7 1 s 0.43986 7 3 s -0.54292
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3.7 2.00000 0.00000 1 1 py -0.50781 3 5 s 0.28783 3 1 py 0.70231 7 1 s 0.74228
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7 3 s -0.26138
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1.8 1.00000 0.00000 3 1 px 1.11953
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CI Coefficients of symmetry 1
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=============================
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20 2 20 0 0.93722913
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22 2 00 0 -0.15491131
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20 0 20 2 -0.14961618
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2a b a0 b 0.09503414
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2b a b0 a 0.09503414
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2b a a0 b -0.07980343
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2a b b0 a -0.07980343
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ab 2 ba 0 -0.06883191
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ba 2 ab 0 -0.06883191
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b0 a 2b a 0.06041784
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a0 b 2a b 0.06041784
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22 0 20 0 -0.05499641
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aa 2 bb 0 0.05264585
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bb 2 aa 0 0.05264585
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02 2 20 0 -0.05031711
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Energy: -262.84901126
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CI Coefficients of symmetry 3
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=============================
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2a a 20 0 0.89236803
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20 2 a0 a 0.29193819
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2b a aa 0 -0.14568201
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aa 2 b0 a 0.12826172
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a0 a 20 2 -0.10160433
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20 0 2a a 0.10038443
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2a b aa 0 0.09664655
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aa 2 a0 b -0.09055911
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ba 2 a0 a -0.07398573
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2a a 02 0 -0.05912235
|
|
2a a ab 0 0.05705934
|
|
aa 0 2a b -0.05485412
|
|
2a a 00 2 -0.05341694
|
|
0a a 20 2 -0.05337101
|
|
|
|
Energy: -262.67911204
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.849011263251
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.47600304
|
|
One electron energy -769.25424416
|
|
Two electron energy 297.32318852
|
|
Virial ratio 2.00142111
|
|
|
|
!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 -262.679112042038
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.98387677
|
|
One electron energy -769.33918095
|
|
Two electron energy 297.57802453
|
|
Virial ratio 1.99884113
|
|
|
|
!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
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.56476 1 1 s 0.99871
|
|
2.1 2.00000 -11.28027 3 1 s 1.00053
|
|
3.1 2.00000 -1.30103 1 2 s 0.63448 3 2 s 0.61915
|
|
4.1 2.00000 -0.90254 1 2 s -0.50907 3 2 s 0.57929 3 1 py 0.35651 3 1 pz 0.48117
|
|
7 1 s 0.32849
|
|
5.1 2.00000 -0.72592 1 1 pz 0.33676 3 1 py -0.46741 3 1 pz 0.49624 7 1 s -0.59581
|
|
7 3 s 0.27462
|
|
6.1 2.00000 -0.40264 1 2 s -0.28046 1 1 pz 0.71603 3 1 pz -0.62653 7 1 s 0.39909
|
|
1.2 1.94319 -0.55468 1 1 px 0.51372 3 1 px 0.61533
|
|
2.2 0.50587 0.03603 1 1 px 0.79829 3 1 px -0.59664
|
|
1.3 2.00000 -11.28030 3 1 s 1.00100
|
|
2.3 2.00000 -1.05091 1 1 py 0.26681 3 2 s 0.91270 7 1 s 0.32899
|
|
3.3 2.00000 -0.69862 1 1 py -0.58729 3 1 py 0.41795 3 1 pz 0.72356
|
|
4.3 2.00000 -0.61098 3 4 s 0.31616 3 1 py 0.61093 3 1 pz -0.53182 7 1 s 0.73011
|
|
7 3 s -0.42918
|
|
1.4 1.50166 -0.30196 3 1 px 0.87599
|
|
1.5 2.00000 -15.56477 1 1 s 0.99931
|
|
2.5 2.00000 -11.27908 3 1 s 1.00056
|
|
3.5 2.00000 -1.21053 1 2 s 0.78039 3 2 s 0.45937 7 3 s -0.29188
|
|
4.5 2.00000 -0.67794 3 2 s 0.44626 3 4 s 0.32004 3 1 py 0.53419 7 1 s 0.81621
|
|
7 3 s -0.33163
|
|
5.5 2.00000 -0.48648 1 2 s -0.36343 1 5 s -0.58127 1 1 pz 0.81071 3 2 s 0.34928
|
|
3 5 s 0.68699
|
|
1.6 1.85520 -0.41780 1 1 px 0.71951 3 1 px 0.47167
|
|
2.6 0.05743 0.37480 1 1 px -0.84571 3 1 px 1.00608
|
|
1.7 2.00000 -11.27907 3 1 s 1.00030
|
|
2.7 2.00000 -0.88339 1 1 py 0.48184 1 3 py -0.29327 3 2 s 0.72823 3 5 s 0.28564
|
|
3 1 pz -0.36248 7 1 s 0.43986 7 3 s -0.54292
|
|
3.7 2.00000 -0.54730 1 1 py -0.50781 3 5 s 0.28783 3 1 py 0.70231 7 1 s 0.74228
|
|
7 3 s -0.26138
|
|
1.8 0.13665 0.13582 3 1 px 1.11953
|
|
|
|
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 0.93767113
|
|
22 2 00 0 -0.15491131
|
|
20 0 20 2 -0.14957085
|
|
2a b a0 b 0.09507871
|
|
2b a b0 a 0.09507871
|
|
2b a a0 b -0.07982591
|
|
2a b b0 a -0.07982591
|
|
ba 2 ab 0 -0.06906943
|
|
ab 2 ba 0 -0.06906943
|
|
a0 b 2a b 0.06040844
|
|
b0 a 2b a 0.06040844
|
|
22 0 20 0 -0.05520896
|
|
bb 2 aa 0 0.05264585
|
|
aa 2 bb 0 0.05264585
|
|
02 2 20 0 -0.05031911
|
|
|
|
Energy: -262.84901126
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a a 20 0 0.89100147
|
|
20 2 a0 a 0.29329559
|
|
2b a aa 0 -0.14529456
|
|
aa 2 b0 a 0.12863530
|
|
a0 a 20 2 -0.10212827
|
|
20 0 2a a 0.10001530
|
|
2a b aa 0 0.09646604
|
|
aa 2 a0 b -0.09091366
|
|
ba 2 a0 a -0.07145267
|
|
2a a ab 0 0.06924671
|
|
2a a 02 0 -0.05800603
|
|
aa 0 2a b -0.05467916
|
|
2a a 00 2 -0.05354852
|
|
a2 a 20 0 0.05267307
|
|
0a a 20 2 -0.05239080
|
|
b2 a aa 0 -0.05062328
|
|
|
|
Energy: -262.67911204
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 49.12 5.07 43.93 0.00
|
|
REAL TIME * 212.45 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: 1.93 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 -262.84901126
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-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= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97427033
|
|
Zeroth-order valence energy: -21.59293172
|
|
Zeroth-order total energy: -134.48515767
|
|
First-order energy: -128.36385359
|
|
|
|
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 1.06630891 -0.01989267 -262.86890394 -0.01989267 -0.87454688 0.66D-01 0.17D+00 3.15
|
|
2 1 1 1.23641318 -0.94752646 -263.79653772 -0.92763379 0.00132113 0.76D-04 0.14D-03 4.10
|
|
3 1 1 1.23597976 -0.94796127 -263.79697253 -0.00043481 -0.00041026 0.82D-06 0.17D-06 5.05
|
|
4 1 1 1.23604937 -0.94798436 -263.79699562 -0.00002308 0.00000465 0.15D-08 0.34D-08 5.99
|
|
5 1 1 1.23604861 -0.94798414 -263.79699541 0.00000021 -0.00000172 0.34D-10 0.76D-11 6.94
|
|
6 1 1 1.23604884 -0.94798420 -263.79699547 -0.00000006 0.00000002 0.10D-12 0.20D-12 7.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23604884 -0.87716955 -263.72618082
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00501024 0.00236861
|
|
Space S -0.16371808 0.06513835
|
|
Space P -0.70844123 0.16854187
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 12.7% 6.7%
|
|
P 0.3% 35.5% 2.5%
|
|
|
|
Initialization: 33.9%
|
|
Other: 3.9%
|
|
|
|
Total CPU: 7.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00236861 gnorms= 0.06513835 gnormp= 0.16854187 gnorm= 1.23604884
|
|
ecorri= -0.00501024 ecorrs= -0.16371808 ecorrp= -0.70844123 ecorr= -0.94798420
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9376711
|
|
22222/222\222/022\ 0.1749045
|
|
222222222222200220 -0.1549118
|
|
222220222022220222 -0.1495705
|
|
2222/0222\2222/22\ 0.1003835
|
|
2222//2222222\\220 0.0911853
|
|
2222/\2222222/\220 0.0854932
|
|
222222222022220220 -0.0552089
|
|
222202222222220220 -0.0503186
|
|
|
|
|
|
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 0.00236861 -0.00501024 0.93715473
|
|
Singles 0.06513835 -0.16371808 -0.35387036
|
|
Pairs 0.16854187 -0.70844121 -1.53126858
|
|
Total 1.23604884 -0.87716953 -0.94798420
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84901126
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.11402430
|
|
One electron energy -768.85045827
|
|
Two electron energy 295.97141842
|
|
Virial quotient -1.00259572
|
|
Correlation energy -0.94798420
|
|
!RSPT2 STATE 1.1 Energy -263.796995468151
|
|
|
|
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> -263.629918189002
|
|
|
|
Correlation energy -0.96523909
|
|
!RSPT3 STATE 1.1 Energy -263.814250350735
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 100.08 50.95 5.07 43.93 0.00
|
|
REAL TIME * 264.91 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 32 conf 48 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 9906 conf 63162 CSFs
|
|
N-2 el internal: 3833 conf 40673 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67911204
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 63162
|
|
|
|
Number of internal configurations: 5808
|
|
Number of singly external configurations: 2053108
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 4485046
|
|
Total number of uncontracted configurations: 318124897
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97427033
|
|
Zeroth-order valence energy: -20.96303877
|
|
Zeroth-order total energy: -133.85526472
|
|
First-order energy: -128.82384732
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 566378 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 1.07629937 -0.02288981 -262.70200185 -0.02288981 -0.89267684 0.76D-01 0.17D+00 0.90
|
|
2 1 1 1.25036970 -0.96703381 -263.64614585 -0.94414400 0.00174421 0.13D-03 0.18D-03 2.44
|
|
3 1 1 1.24937560 -0.96745767 -263.64656971 -0.00042386 -0.00050393 0.19D-05 0.44D-06 3.99
|
|
4 1 1 1.24948460 -0.96749456 -263.64660660 -0.00003689 0.00001218 0.71D-08 0.12D-07 5.53
|
|
5 1 1 1.24948248 -0.96749396 -263.64660601 0.00000060 -0.00000319 0.24D-09 0.42D-10 7.06
|
|
6 1 1 1.24948305 -0.96749413 -263.64660617 -0.00000017 0.00000010 0.11D-11 0.22D-11 8.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24948305 -0.89264922 -263.57176126
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00443968 0.00217370
|
|
Space S -0.16882287 0.07448909
|
|
Space P -0.71938666 0.17282027
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 15.7% 16.8%
|
|
P 0.2% 52.1% 2.6%
|
|
|
|
Initialization: 2.3%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 8.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00217370 gnorms= 0.07448909 gnormp= 0.17282027 gnorm= 1.24948305
|
|
ecorri= -0.00443968 ecorrs= -0.16882287 ecorrp= -0.71938666 ecorr= -0.96749413
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222/22220220 0.8910015
|
|
2222202222222/022/ 0.2932956
|
|
22222/222\222//220 0.1709505
|
|
2222//2222222\022/ 0.1204300
|
|
2222//2222222/022\ -0.1049781
|
|
2222/0222/22220222 -0.1021282
|
|
22222022202222/22/ 0.1000152
|
|
22222/222/222/\220 0.0799592
|
|
2222/\2222222/022/ 0.0743762
|
|
2222//22202222/22\ -0.0631381
|
|
22222/222/22202220 -0.0580061
|
|
22222/222/22200222 -0.0535485
|
|
2222/2222/22220220 0.0526730
|
|
2222/2222\222//220 0.0525514
|
|
22220/222/22220222 -0.0523910
|
|
|
|
|
|
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 0.00217370 -0.00443968 0.95787023
|
|
Singles 0.07448909 -0.16882286 -0.36595592
|
|
Pairs 0.17282027 -0.71938664 -1.55940844
|
|
Total 1.24948305 -0.89264918 -0.96749413
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67911204
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.45334967
|
|
One electron energy -768.76679865
|
|
Two electron energy 296.03814810
|
|
Virial quotient -1.00073355
|
|
Correlation energy -0.96749413
|
|
!RSPT2 STATE 1.3 Energy -263.646606173165
|
|
|
|
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> -263.458007756126
|
|
|
|
Correlation energy -0.97321696
|
|
!RSPT3 STATE 1.3 Energy -263.652329001760
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 174.21 74.13 50.95 5.07 43.93 0.00
|
|
REAL TIME * 340.75 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: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84901126
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-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= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97427033
|
|
Zeroth-order valence energy: -14.21212774
|
|
Zeroth-order total energy: -127.10435369
|
|
First-order energy: -135.74465757
|
|
|
|
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 1.06250381 -0.01875114 -262.86776241 -0.01875114 -0.86935967 0.63D-01 0.17D+00 0.68
|
|
2 1 1 1.23173251 -0.94099742 -263.79000869 -0.92224628 0.00124387 0.63D-04 0.13D-03 1.63
|
|
3 1 1 1.23133100 -0.94140700 -263.79041826 -0.00040958 -0.00038558 0.70D-06 0.15D-06 2.58
|
|
4 1 1 1.23139535 -0.94142832 -263.79043959 -0.00002132 0.00000414 0.12D-08 0.29D-08 3.52
|
|
5 1 1 1.23139467 -0.94142810 -263.79043937 0.00000022 -0.00000155 0.26D-10 0.64D-11 4.46
|
|
6 1 1 1.23139487 -0.94142816 -263.79043942 -0.00000005 0.00000002 0.81D-13 0.15D-12 5.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23139487 -0.87200970 -263.72102096
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00487687 0.00222411
|
|
Space S -0.15996888 0.06148516
|
|
Space P -0.70716395 0.16768560
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.5%
|
|
S 18.1% 9.6%
|
|
P 0.4% 51.9% 4.4%
|
|
|
|
Initialization: 3.9%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 5.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00222411 gnorms= 0.06148516 gnormp= 0.16768560 gnorm= 1.23139487
|
|
ecorri= -0.00487687 ecorrs= -0.15996888 ecorrp= -0.70716395 ecorr= -0.94142816
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9376711
|
|
22222/222\222/022\ 0.1749045
|
|
222222222222200220 -0.1549118
|
|
222220222022220222 -0.1495705
|
|
2222/0222\2222/22\ 0.1003835
|
|
2222//2222222\\220 0.0911853
|
|
2222/\2222222/\220 0.0854932
|
|
222222222022220220 -0.0552089
|
|
222202222222220220 -0.0503186
|
|
|
|
|
|
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 0.00222411 -0.00487687 0.93089793
|
|
Singles 0.06148516 -0.15996888 -0.34540718
|
|
Pairs 0.16768560 -0.70716393 -1.52691891
|
|
Total 1.23139487 -0.87200967 -0.94142816
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84901126
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.10412916
|
|
One electron energy -768.85193142
|
|
Two electron energy 295.97944762
|
|
Virial quotient -1.00260851
|
|
Correlation energy -0.94142816
|
|
!RSPT2 STATE 1.1 Energy -263.790439420860
|
|
|
|
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> -263.632922166732
|
|
|
|
Correlation energy -0.96530386
|
|
!RSPT3 STATE 1.1 Energy -263.814315123079
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 222.60 48.39 74.13 50.95 5.07 43.93 0.00
|
|
REAL TIME * 390.38 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 32 conf 48 CSFs
|
|
N elec internal: 8407 conf 26691 CSFs
|
|
N-1 el internal: 9906 conf 63162 CSFs
|
|
N-2 el internal: 3833 conf 40673 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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67911204
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.51D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 63162
|
|
|
|
Number of internal configurations: 5808
|
|
Number of singly external configurations: 2053108
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 4485046
|
|
Total number of uncontracted configurations: 318124897
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.97D-02 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97427033
|
|
Zeroth-order valence energy: -13.82762860
|
|
Zeroth-order total energy: -126.71985455
|
|
First-order energy: -135.95925749
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3329227 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 566378 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 1.06416682 -0.01925005 -262.69836209 -0.01925005 -0.87765546 0.64D-01 0.17D+00 0.91
|
|
2 1 1 1.23571479 -0.94791420 -263.62702624 -0.92866415 0.00152841 0.91D-04 0.14D-03 2.44
|
|
3 1 1 1.23476896 -0.94824369 -263.62735573 -0.00032949 -0.00042303 0.11D-05 0.29D-06 3.97
|
|
4 1 1 1.23486141 -0.94827450 -263.62738654 -0.00003080 0.00000887 0.30D-08 0.63D-08 5.50
|
|
5 1 1 1.23485956 -0.94827394 -263.62738598 0.00000056 -0.00000229 0.85D-10 0.18D-10 7.04
|
|
6 1 1 1.23485997 -0.94827406 -263.62738610 -0.00000012 0.00000006 0.27D-12 0.65D-12 8.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23485997 -0.87781607 -263.55692811
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00418208 0.00190407
|
|
Space S -0.15839208 0.06286275
|
|
Space P -0.71524191 0.17009315
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 15.9% 16.9%
|
|
P 0.2% 52.0% 2.8%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 8.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190407 gnorms= 0.06286275 gnormp= 0.17009315 gnorm= 1.23485997
|
|
ecorri= -0.00418208 ecorrs= -0.15839208 ecorrp= -0.71524191 ecorr= -0.94827406
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/222/22220220 0.8910015
|
|
2222202222222/022/ 0.2932956
|
|
22222/222\222//220 0.1709505
|
|
2222//2222222\022/ 0.1204300
|
|
2222//2222222/022\ -0.1049781
|
|
2222/0222/22220222 -0.1021282
|
|
22222022202222/22/ 0.1000152
|
|
22222/222/222/\220 0.0799592
|
|
2222/\2222222/022/ 0.0743762
|
|
2222//22202222/22\ -0.0631381
|
|
22222/222/22202220 -0.0580061
|
|
22222/222/22200222 -0.0535485
|
|
2222/2222/22220220 0.0526730
|
|
2222/2222\222//220 0.0525514
|
|
22220/222/22220222 -0.0523910
|
|
|
|
|
|
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 0.00190407 -0.00418208 0.93923852
|
|
Singles 0.06286275 -0.15839207 -0.34221086
|
|
Pairs 0.17009315 -0.71524189 -1.54530172
|
|
Total 1.23485997 -0.87781604 -0.94827406
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67911204
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.47040911
|
|
One electron energy -768.82165672
|
|
Two electron energy 296.11222625
|
|
Virial quotient -1.00059580
|
|
Correlation energy -0.94827406
|
|
!RSPT2 STATE 1.3 Energy -263.627386098133
|
|
|
|
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> -263.465520180753
|
|
|
|
Correlation energy -0.97110391
|
|
!RSPT3 STATE 1.3 Energy -263.650215954306
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 296.59 73.99 48.39 74.13 50.95 5.07 43.93 0.00
|
|
REAL TIME * 465.91 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.650215954306
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.65021595 -263.81431512 -263.65232900 -263.81425035 -262.67911204
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|