1277 lines
53 KiB
Plaintext
1277 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195988/molpro.OX1eg2iRF4/
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Global scratch directory : /state/partition1/1195988/molpro.OX1eg2iRF4/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195988/molpro.OX1eg2iRF4/
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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 and triplet 1B3u calculation
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memory,2000,m
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file,2,pyrazine_sa2cas8_avtz_3b3u.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,42,2,2
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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,42,2,2}
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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,42,2,2}
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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(10,8)/aug-cc-pVTZ 1Ag and triplet 1B3u calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 18:32:05
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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_3b3u.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) = -262.85142094 -262.69869622
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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 * 0.18 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: 12.93 SEC, REAL TIME: 15.32 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.25 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 * 42.92 42.80 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=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 192 (248 determinants, 1960 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: 1863
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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 -262.77505858 -262.77505858 0.00000000 0.00000003 0.00000001 0.00000000 0.15E-07 4.17
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-08)
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Final energy: -262.77505858
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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 0.99874
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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 0.64980 3 2 s 0.60747
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4.1 2.00000 0.00000 1 2 s -0.49854 3 2 s 0.58960 3 1 py 0.35494 3 1 pz 0.48499
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7 1 s 0.32894
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5.1 2.00000 0.00000 3 1 py -0.44695 3 1 pz 0.58078 7 1 s -0.64367 7 3 s 0.29112
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6.1 1.00000 0.00000 1 2 s -0.31925 1 1 pz 0.77922 3 1 pz -0.53390 7 1 s 0.30777
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1.2 1.00000 0.00000 1 1 px 0.49428 3 1 px 0.64008
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2.2 1.00000 0.00000 1 1 px 0.85106 3 1 px -0.56352
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1.3 2.00000 0.00000 3 1 s 1.00103
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2.3 2.00000 0.00000 1 1 py 0.28472 3 2 s 0.90777 7 1 s 0.33007
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3.3 2.00000 0.00000 1 1 py -0.60353 3 1 py 0.43585 3 1 pz 0.69010
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4.3 2.00000 0.00000 3 4 s 0.31004 3 1 py 0.58884 3 1 pz -0.56391 7 1 s 0.72758
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7 3 s -0.41734
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1.4 1.00000 0.00000 3 1 px 0.87526
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1.5 2.00000 0.00000 1 1 s 0.99932
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2.5 2.00000 0.00000 3 1 s 1.00062
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3.5 2.00000 0.00000 1 2 s 0.77873 3 2 s 0.46204 7 3 s -0.28908
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4.5 2.00000 0.00000 3 2 s 0.43978 3 4 s 0.32992 3 1 py 0.53346 7 1 s 0.81553
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7 3 s -0.33126
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5.5 1.00000 0.00000 1 2 s -0.38866 1 5 s -0.58309 1 1 pz 0.80563 3 2 s 0.34601
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3 5 s 0.68965
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1.6 1.00000 0.00000 1 1 px 0.74103 3 1 px 0.45122
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2.6 1.00000 0.00000 1 1 px -0.81333 3 1 px 1.03239
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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 0.50095 1 3 py -0.29740 3 2 s 0.71769 3 5 s 0.28027
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3 1 pz -0.35839 7 1 s 0.42651 7 3 s -0.55262
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3.7 2.00000 0.00000 1 1 py -0.50882 3 5 s 0.28983 3 1 py 0.69207 7 1 s 0.75115
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7 3 s -0.26906
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1.8 1.00000 0.00000 3 1 px 1.17484
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 20 0 0.93538592
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2 22 2 2 00 0 -0.16186336
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2 20 0 2 20 2 -0.14567850
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2 2b a 2 b0 a 0.09417485
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2 2a b 2 a0 b 0.09417485
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2 2a b 2 b0 a -0.07922642
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2 2b a 2 a0 b -0.07922642
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2 ab 2 2 ba 0 -0.07039864
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2 ba 2 2 ab 0 -0.07039864
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2 a0 b 2 2a b 0.06039083
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2 b0 a 2 2b a 0.06039083
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2 aa 2 2 bb 0 0.05241973
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2 bb 2 2 aa 0 0.05241973
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Energy: -262.85142094
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CI Coefficients of symmetry 2
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=============================
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a 2a 2 2 20 0 0.91061112
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2 22 2 a a0 0 -0.20490926
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2 20 2 a 2a 0 -0.18852031
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a 2a 0 2 20 2 -0.12031683
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2 2a b a 20 a -0.08995349
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a 22 a 2 b0 a 0.07110270
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a 20 a 2 2a b -0.06968219
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2 2b a a 20 a 0.06963327
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a 22 a 2 a0 b -0.06096386
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a a2 2 2 ba 0 0.05732804
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a 2a 2 2 ba 0 0.05571362
|
|
a aa b 2 2a b -0.05497091
|
|
a ba a 2 2b a -0.05299054
|
|
a a0 2 2 20 2 -0.05276172
|
|
a 20 a 2 2b a 0.05133316
|
|
2 22 2 a 0a 0 0.05048140
|
|
|
|
Energy: -262.69869622
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.851420940762
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.59317110
|
|
One electron energy -769.27203238
|
|
Two electron energy 297.33856706
|
|
Virial ratio 2.00098346
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -262.698696218111
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.62623948
|
|
One electron energy -769.31080893
|
|
Two electron energy 297.53006833
|
|
Virial ratio 2.00027589
|
|
|
|
!MCSCF STATE 1.2 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 -15.58650 1 1 s 0.99874
|
|
2.1 2.00000 -11.27120 3 1 s 1.00057
|
|
3.1 2.00000 -1.30198 1 2 s 0.64980 3 2 s 0.60747
|
|
4.1 2.00000 -0.89383 1 2 s -0.49854 3 2 s 0.58960 3 1 py 0.35494 3 1 pz 0.48499
|
|
7 1 s 0.32894
|
|
5.1 2.00000 -0.71248 3 1 py -0.44695 3 1 pz 0.58078 7 1 s -0.64367 7 3 s 0.29112
|
|
6.1 1.55087 -0.35080 1 2 s -0.31925 1 1 pz 0.77922 3 1 pz -0.53390 7 1 s 0.30777
|
|
1.2 1.96082 -0.56929 1 1 px 0.52457 3 1 px 0.61940
|
|
2.2 0.56866 0.01384 1 1 px 0.83274 3 1 px -0.58618
|
|
1.3 2.00000 -11.27124 3 1 s 1.00103
|
|
2.3 2.00000 -1.04602 1 1 py 0.28472 3 2 s 0.90777 7 1 s 0.33007
|
|
3.3 2.00000 -0.69610 1 1 py -0.60353 3 1 py 0.43585 3 1 pz 0.69010
|
|
4.3 2.00000 -0.60204 3 4 s 0.31004 3 1 py 0.58884 3 1 pz -0.56391 7 1 s 0.72758
|
|
7 3 s -0.41734
|
|
1.4 1.90829 -0.35267 3 1 px 0.87526
|
|
1.5 2.00000 -15.58651 1 1 s 0.99932
|
|
2.5 2.00000 -11.27000 3 1 s 1.00062
|
|
3.5 2.00000 -1.21482 1 2 s 0.77873 3 2 s 0.46204 7 3 s -0.28908
|
|
4.5 2.00000 -0.67180 3 2 s 0.43978 3 4 s 0.32992 3 1 py 0.53346 7 1 s 0.81553
|
|
7 3 s -0.33126
|
|
5.5 1.94558 -0.46727 1 2 s -0.38866 1 5 s -0.58309 1 1 pz 0.80563 3 2 s 0.34601
|
|
3 5 s 0.68965
|
|
1.6 1.90433 -0.43580 1 1 px 0.74341 3 1 px 0.44819
|
|
2.6 0.06655 0.36514 1 1 px -0.81115 3 1 px 1.03371
|
|
1.7 2.00000 -11.27000 3 1 s 1.00036
|
|
2.7 2.00000 -0.88452 1 1 py 0.50095 1 3 py -0.29740 3 2 s 0.71769 3 5 s 0.28027
|
|
3 1 pz -0.35839 7 1 s 0.42651 7 3 s -0.55262
|
|
3.7 2.00000 -0.54608 1 1 py -0.50882 3 5 s 0.28983 3 1 py 0.69207 7 1 s 0.75115
|
|
7 3 s -0.26906
|
|
1.8 0.09489 0.15394 3 1 px 1.17484
|
|
|
|
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 0.93447071
|
|
2 22 2 2 00 0 -0.16186336
|
|
2 20 0 2 20 2 -0.14591928
|
|
2 2b a 2 b0 a 0.09384686
|
|
2 2a b 2 a0 b 0.09384686
|
|
2 2a b 2 b0 a -0.07923118
|
|
2 2b a 2 a0 b -0.07923118
|
|
2 ba 2 2 ab 0 -0.06896212
|
|
2 ab 2 2 ba 0 -0.06896212
|
|
2 a0 b 2 2a b 0.06046827
|
|
2 b0 a 2 2b a 0.06046827
|
|
2 aa 2 2 bb 0 0.05241973
|
|
2 bb 2 2 aa 0 0.05241973
|
|
|
|
Energy: -262.85142094
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
a 2a 2 2 20 0 0.90884693
|
|
2 22 2 a a0 0 -0.20505650
|
|
2 20 2 a 2a 0 -0.18957096
|
|
a 2a 0 2 20 2 -0.12036847
|
|
2 2a b a 20 a -0.09019147
|
|
a 20 a 2 2a b -0.07123213
|
|
a 22 a 2 b0 a 0.07113463
|
|
2 2b a a 20 a 0.06952825
|
|
a a2 2 2 20 0 0.06896887
|
|
a 22 a 2 a0 b -0.06099841
|
|
a a2 2 2 ba 0 0.05909602
|
|
a aa b 2 2a b -0.05496393
|
|
a a0 2 2 20 2 -0.05432559
|
|
a 20 a 2 2b a 0.05318102
|
|
a ba a 2 2b a -0.05099571
|
|
a 2a 2 2 ba 0 0.05083032
|
|
|
|
Energy: -262.69869622
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 50.70 7.78 42.80 0.01
|
|
REAL TIME * 56.31 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: 1.94 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 -262.85142094
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.49D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97384980
|
|
Zeroth-order valence energy: -21.58559213
|
|
Zeroth-order total energy: -134.47739755
|
|
First-order energy: -128.37402339
|
|
|
|
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 1.06622650 -0.01986795 -262.87128889 -0.01986795 -0.87269982 0.66D-01 0.17D+00 4.01
|
|
2 1 1 1.23512664 -0.94441801 -263.79583895 -0.92455006 0.00104886 0.98D-04 0.16D-03 7.08
|
|
3 1 1 1.23495159 -0.94505869 -263.79647963 -0.00064068 -0.00055494 0.14D-05 0.24D-06 10.16
|
|
4 1 1 1.23501188 -0.94508026 -263.79650120 -0.00002157 0.00000636 0.56D-08 0.55D-08 13.25
|
|
5 1 1 1.23501136 -0.94508013 -263.79650107 0.00000013 -0.00000287 0.99D-10 0.21D-10 16.31
|
|
6 1 1 1.23501166 -0.94508022 -263.79650116 -0.00000009 0.00000005 0.83D-12 0.47D-12 19.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23501166 -0.87457672 -263.72599766
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00415978 0.00185865
|
|
Space S -0.16496953 0.06543717
|
|
Space P -0.70544741 0.16771584
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 15.1% 10.0%
|
|
P 0.3% 51.5% 1.3%
|
|
|
|
Initialization: 15.0%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 19.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00185865 gnorms= 0.06543717 gnormp= 0.16771584 gnorm= 1.23501166
|
|
ecorri= -0.00415978 ecorrs= -0.16496953 ecorrp= -0.70544741 ecorr= -0.94508022
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9344707
|
|
22222/222\222/022\ 0.1730781
|
|
222222222222200220 -0.1618633
|
|
222220222022220222 -0.1459198
|
|
2222/0222\2222/22\ 0.1015160
|
|
2222//2222222\\220 0.0907938
|
|
2222/\2222222/\220 0.0855045
|
|
|
|
|
|
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 0.00185865 -0.00415978 0.93608995
|
|
Singles 0.06543717 -0.16496952 -0.35653690
|
|
Pairs 0.16771584 -0.70544739 -1.52463327
|
|
Total 1.23501166 -0.87457669 -0.94508022
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85142094
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15388018
|
|
One electron energy -768.85825733
|
|
Two electron energy 295.97971179
|
|
Virial quotient -1.00244200
|
|
Correlation energy -0.94508022
|
|
!RSPT2 STATE 1.1 Energy -263.796501159757
|
|
|
|
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> -263.630963855125
|
|
|
|
Correlation energy -0.96274457
|
|
!RSPT3 STATE 1.1 Energy -263.814165514310
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 214.21 163.51 7.78 42.80 0.01
|
|
REAL TIME * 222.13 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: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 96 conf 192 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 27316 conf 205466 CSFs
|
|
N-2 el internal: 11528 conf 158081 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.69869622
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 205466
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 8014678
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10449835
|
|
Total number of uncontracted configurations: 1220502656
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97384980
|
|
Zeroth-order valence energy: -20.87502804
|
|
Zeroth-order total energy: -133.76683346
|
|
First-order energy: -128.93186276
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.08776113 -0.02632834 -262.72502456 -0.02632834 -0.90277947 0.88D-01 0.17D+00 1.98
|
|
2 1 1 1.26100970 -0.98383075 -263.68252697 -0.95750241 0.00127739 0.18D-03 0.16D-03 7.34
|
|
3 1 1 1.26048226 -0.98447470 -263.68317092 -0.00064395 -0.00061088 0.22D-05 0.30D-06 12.70
|
|
4 1 1 1.26055722 -0.98450149 -263.68319771 -0.00002679 0.00000888 0.14D-07 0.82D-08 18.05
|
|
5 1 1 1.26055773 -0.98450169 -263.68319791 -0.00000019 -0.00000364 0.33D-09 0.41D-10 23.40
|
|
6 1 1 1.26055812 -0.98450180 -263.68319801 -0.00000011 0.00000007 0.57D-11 0.13D-11 28.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26055812 -0.90633436 -263.60503058
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00673886 0.00463634
|
|
Space S -0.19644867 0.08686790
|
|
Space P -0.70314683 0.16905388
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 14.2% 18.7%
|
|
P 0.2% 58.2% 0.9%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 28.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00463634 gnorms= 0.08686790 gnormp= 0.16905388 gnorm= 1.26055812
|
|
ecorri= -0.00673886 ecorrs= -0.19644867 ecorrp= -0.70314683 ecorr= -0.98450180
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2/222222220220 0.9088469
|
|
222222222222//0220 -0.2050566
|
|
222220222222/2/220 -0.1895709
|
|
222/2/222022220222 -0.1203685
|
|
22222/222\22/2022/ -0.1129388
|
|
222/20222/2222/22\ -0.0822517
|
|
222///222\2222/22\ -0.0705505
|
|
222/22222/222/022\ -0.0704351
|
|
222//2222222220220 0.0689689
|
|
222/2/2222222\/220 0.0674556
|
|
222//22222222\/220 0.0637459
|
|
222/22222/222\022/ 0.0622189
|
|
222//0222222220222 -0.0543253
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00463634 -0.00673886 0.96986163
|
|
Singles 0.08686790 -0.19644865 -0.42678302
|
|
Pairs 0.16905388 -0.70314681 -1.52758041
|
|
Total 1.26055812 -0.90633432 -0.98450180
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.69869622
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.19819783
|
|
One electron energy -768.78412497
|
|
Two electron energy 296.01888258
|
|
Virial quotient -1.00184272
|
|
Correlation energy -0.98450180
|
|
!RSPT2 STATE 1.2 Energy -263.683198014656
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.475515398032
|
|
|
|
Correlation energy -0.97922570
|
|
!RSPT3 STATE 1.2 Energy -263.677921916032
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 461.90 247.69 163.51 7.78 42.80 0.01
|
|
REAL TIME * 473.12 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 -262.85142094
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.49D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97384980
|
|
Zeroth-order valence energy: -14.20889810
|
|
Zeroth-order total energy: -127.10070352
|
|
First-order energy: -135.75071742
|
|
|
|
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 1.06234101 -0.01870230 -262.87012324 -0.01870230 -0.86734297 0.62D-01 0.17D+00 1.54
|
|
2 1 1 1.23034063 -0.93770007 -263.78912101 -0.91899777 0.00097813 0.81D-04 0.15D-03 4.61
|
|
3 1 1 1.23015947 -0.93829177 -263.78971271 -0.00059170 -0.00051549 0.11D-05 0.21D-06 7.70
|
|
4 1 1 1.23021631 -0.93831187 -263.78973281 -0.00002009 0.00000516 0.37D-08 0.44D-08 10.78
|
|
5 1 1 1.23021577 -0.93831173 -263.78973267 0.00000014 -0.00000250 0.61D-10 0.15D-10 13.85
|
|
6 1 1 1.23021603 -0.93831180 -263.78973274 -0.00000007 0.00000003 0.38D-12 0.30D-12 16.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23021603 -0.86924699 -263.72066793
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00405403 0.00175318
|
|
Space S -0.16109996 0.06166894
|
|
Space P -0.70409300 0.16679392
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 17.4% 11.6%
|
|
P 0.3% 59.0% 1.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 16.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00175318 gnorms= 0.06166894 gnormp= 0.16679392 gnorm= 1.23021603
|
|
ecorri= -0.00405403 ecorrs= -0.16109996 ecorrp= -0.70409300 ecorr= -0.93831180
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9344707
|
|
22222/222\222/022\ 0.1730781
|
|
222222222222200220 -0.1618633
|
|
222220222022220222 -0.1459198
|
|
2222/0222\2222/22\ 0.1015160
|
|
2222//2222222\\220 0.0907938
|
|
2222/\2222222/\220 0.0855045
|
|
|
|
|
|
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 0.00175318 -0.00405403 0.92955951
|
|
Singles 0.06166894 -0.16109995 -0.34779986
|
|
Pairs 0.16679392 -0.70409299 -1.52007145
|
|
Total 1.23021603 -0.86924697 -0.93831180
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85142094
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.15217791
|
|
One electron energy -768.85918624
|
|
Two electron energy 295.98740912
|
|
Virial quotient -1.00242276
|
|
Correlation energy -0.93831180
|
|
!RSPT2 STATE 1.1 Energy -263.789732742154
|
|
|
|
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> -263.633934016006
|
|
|
|
Correlation energy -0.96266012
|
|
!RSPT3 STATE 1.1 Energy -263.814081060833
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 622.89 160.99 247.69 163.51 7.78 42.80 0.01
|
|
REAL TIME * 636.17 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: 2 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 96 conf 192 CSFs
|
|
N elec internal: 20073 conf 72657 CSFs
|
|
N-1 el internal: 27316 conf 205466 CSFs
|
|
N-2 el internal: 11528 conf 158081 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.69869622
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 205466
|
|
|
|
Number of internal configurations: 9027
|
|
Number of singly external configurations: 8014678
|
|
Number of doubly external configurations: 2426130
|
|
Total number of contracted configurations: 10449835
|
|
Total number of uncontracted configurations: 1220502656
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97384980
|
|
Zeroth-order valence energy: -13.74074126
|
|
Zeroth-order total energy: -126.63254668
|
|
First-order energy: -136.06614954
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.07519757 -0.02255927 -262.72125549 -0.02255927 -0.88680203 0.75D-01 0.17D+00 1.98
|
|
2 1 1 1.24448158 -0.96242530 -263.66112152 -0.93986603 0.00116097 0.12D-03 0.14D-03 7.34
|
|
3 1 1 1.24385806 -0.96292439 -263.66162060 -0.00049909 -0.00052488 0.13D-05 0.22D-06 12.71
|
|
4 1 1 1.24392410 -0.96294745 -263.66164367 -0.00002306 0.00000693 0.46D-08 0.51D-08 18.05
|
|
5 1 1 1.24392369 -0.96294735 -263.66164357 0.00000010 -0.00000269 0.81D-10 0.15D-10 23.41
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.24392369 -0.88977024 -263.58846646
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00595015 0.00340138
|
|
Space S -0.18530496 0.07443698
|
|
Space P -0.69851513 0.16608533
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 14.3% 18.4%
|
|
P 0.2% 57.2% 0.9%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 23.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00340138 gnorms= 0.07443698 gnormp= 0.16608533 gnorm= 1.24392369
|
|
ecorri= -0.00595015 ecorrs= -0.18530496 ecorrp= -0.69851513 ecorr= -0.96294735
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2/222222220220 0.9088469
|
|
222222222222//0220 -0.2050566
|
|
222220222222/2/220 -0.1895709
|
|
222/2/222022220222 -0.1203685
|
|
22222/222\22/2022/ -0.1129388
|
|
222/20222/2222/22\ -0.0822517
|
|
222///222\2222/22\ -0.0705505
|
|
222/22222/222/022\ -0.0704351
|
|
222//2222222220220 0.0689689
|
|
222/2/2222222\/220 0.0674556
|
|
222//22222222\/220 0.0637459
|
|
222/22222/222\022/ 0.0622189
|
|
222//0222222220222 -0.0543253
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00340138 -0.00595014 0.95006840
|
|
Singles 0.07443698 -0.18530499 -0.40108991
|
|
Pairs 0.16608533 -0.69851516 -1.51192584
|
|
Total 1.24392369 -0.88977029 -0.96294735
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.69869622
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.19532935
|
|
One electron energy -768.81859129
|
|
Two electron energy 296.07490335
|
|
Virial quotient -1.00177174
|
|
Correlation energy -0.96294735
|
|
!RSPT2 STATE 1.2 Energy -263.661643569216
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -263.485382337283
|
|
|
|
Correlation energy -0.97857777
|
|
!RSPT3 STATE 1.2 Energy -263.677273993013
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 865.48 242.59 160.99 247.69 163.51 7.78 42.80 0.01
|
|
REAL TIME * 881.60 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.677273993013
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.67727399 -263.81408106 -263.67792192 -263.81416551 -262.69869622
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|