1722 lines
72 KiB
Plaintext
1722 lines
72 KiB
Plaintext
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Working directory : /state/partition2/1196038/molpro.WaibhiGs8G/
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Global scratch directory : /state/partition2/1196038/molpro.WaibhiGs8G/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196038/molpro.WaibhiGs8G/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au,2Au calculation
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memory,2000,m
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file,2,tetra_sa3cas10_avtz_3au.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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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,5,0,3,0,4,0,2,0
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wf,42,1,0
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wf,42,8,2
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state,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,42,8,2}
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{RS3,shift=0.3
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wf,42,8,2
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state,1,2}
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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,42,8,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,8,2
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.08 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1Au,2Au calculati
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64 bit serial version DATE: 23-Jan-22 TIME: 08:53:34
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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 tetra_sa3cas10_avtz_3au.wfu assigned. Implementation=df Size= 19.59 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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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 3.70000000
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_EHOMO = -0.41619490
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_LUMO = 1.80000000
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_ELUMO = 0.03523420
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_ENERGY(1:3) = -294.78905995 -294.63010561 -294.56427886
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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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 = 15-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 16:23:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.59 500 610 700 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 * 0.13 0.02
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REAL TIME * 0.17 SEC
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DISK USED * 31.07 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N 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 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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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: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-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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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.51 SEC, REAL TIME: 9.05 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.73 SEC, REAL TIME: 3.39 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 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 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 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 * 25.08 24.95 0.02
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REAL TIME * 28.50 SEC
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DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=8
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Number of states: 2
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Number of CSFs: 870 (1182 determinants, 9450 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 5262
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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 8 44 0 -294.66114814 -294.66114814 -0.00000000 0.00003334 0.00000001 0.00000003 0.10E-08 2.04
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.18E-07)
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Final energy: -294.66114814
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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 3 1 s 0.99928
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2.1 2.00000 0.00000 1 1 s 1.00030
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3.1 2.00000 0.00000 1 2 s 0.39471 3 2 s 0.78460
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4.1 2.00000 0.00000 1 2 s 0.66060 3 2 s -0.30565 3 1 py -0.36098 3 1 pz 0.49828
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7 1 s 0.35206
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5.1 2.00000 0.00000 1 1 pz 0.62069 3 1 py 0.46303 7 1 s 0.65009 7 3 s -0.34882
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6.1 1.00000 0.00000 3 2 s 0.32917 3 1 py 0.37176 3 1 pz 0.77938 7 1 s -0.37716
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1.2 1.00000 0.00000 1 1 px 0.43975 3 1 px 0.69280
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2.2 1.00000 0.00000 1 1 px 0.85955 3 1 px -0.62265
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1.3 2.00000 0.00000 3 1 s 0.99931
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2.3 2.00000 0.00000 3 2 s 0.88970 3 1 pz -0.25199
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3.3 2.00000 0.00000 1 1 py 0.57161 3 1 py -0.50605 3 1 pz 0.64416
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4.3 1.00000 0.00000 3 1 py 0.70233 3 1 pz 0.58259
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1.4 1.00000 0.00000 3 1 px 0.87836
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1.5 2.00000 0.00000 3 1 s 0.99923
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2.5 2.00000 0.00000 1 1 s 1.00072
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3.5 2.00000 0.00000 1 2 s 0.71276 3 2 s 0.58570 3 1 py -0.27544
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4.5 2.00000 0.00000 1 1 pz 0.67528 3 2 s -0.31991 7 1 s 0.78246 7 3 s -0.44775
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5.5 1.00000 0.00000 1 2 s -0.39121 3 2 s 0.63885 3 4 s 0.32841 3 5 s 0.59083
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3 1 pz 0.25928 3 1 py 0.67299
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1.6 1.00000 0.00000 1 1 px 0.68664 3 1 px 0.57604
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2.6 1.00000 0.00000 1 1 px -0.76005 3 1 px 1.05815
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1.7 2.00000 0.00000 3 1 s 0.99842
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2.7 2.00000 0.00000 1 1 py 0.51672 3 2 s 0.79714 3 1 pz 0.29637 3 3 pz -0.28044
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3.7 1.00000 0.00000 1 1 py -0.46233 3 2 s 0.40564 3 5 s 0.31264 3 1 py 0.87727
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1.8 1.00000 0.00000 3 1 px 1.06412
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.92208257
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2 20 2 0 2 20 2 2 -0.17474570
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2 22 2 2 2 00 2 0 -0.13849460
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2 2a 2 b 2 a0 2 b 0.11233352
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2 2b 2 a 2 b0 2 a 0.11233352
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2 2a 2 b 2 b0 2 a -0.08200003
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2 2b 2 a 2 a0 2 b -0.08200003
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2 a0 2 b 2 2a 2 b 0.07575332
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2 b0 2 a 2 2b 2 a 0.07575332
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2 ab 2 2 2 ba 2 0 -0.06610732
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2 ba 2 2 2 ab 2 0 -0.06610732
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2 a0 2 b 2 2b 2 a -0.05489643
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2 b0 2 a 2 2a 2 b -0.05489643
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2 20 2 2 2 00 2 2 -0.05310256
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Energy: -294.78905995
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CI Coefficients of symmetry 8
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=============================
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2 2a 2 2 2 20 a 0 0.83763574 -0.26404641
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a 20 2 2 2 20 2 a 0.27592569 0.82133460
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2 20 2 a a 20 2 2 0.08281149 0.18709517
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2 2a 2 2 a a0 2 b 0.17537185 -0.02931403
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2 2a a b 2 20 2 a -0.05794292 0.15390892
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2 20 a 2 2 2a 2 0 0.13409548 0.14992857
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2 2b a a 2 20 2 a -0.01501632 -0.14413867
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2 2a 2 2 a b0 2 a -0.13952158 0.02522690
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2 2a 2 0 2 20 a 2 -0.11856227 0.00919296
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2 20 2 a 2 2b a a -0.02699480 0.11240050
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a 22 2 2 2 00 2 a -0.03273576 -0.10832870
|
|
a 20 2 2 2 aa 2 b -0.01291097 0.10577041
|
|
2 20 2 a 2 2a a b 0.07873679 -0.10293829
|
|
2 a0 2 2 2 20 a 2 -0.09912104 0.09647425
|
|
2 2b 2 2 2 aa a 0 -0.09661981 0.03191946
|
|
a aa 2 2 2 20 2 b 0.00914920 -0.08475798
|
|
2 a2 2 2 2 20 a 0 0.07384898 -0.04201654
|
|
a ab 2 2 2 20 2 a 0.01794501 0.07100710
|
|
2 2a 2 2 2 ab a 0 0.06862589 -0.00999890
|
|
2 2a 2 2 2 00 a 2 -0.06752217 0.04183096
|
|
a 20 2 2 2 ab 2 a 0.00307903 -0.06428704
|
|
2 20 a 2 2 a0 2 2 -0.06343784 -0.01818657
|
|
2 2b 2 2 a a0 2 a -0.06317989 0.02491437
|
|
2 aa 2 b 2 2a a b 0.06101433 -0.00440305
|
|
2 22 a 2 2 a0 2 0 -0.02012483 -0.06014874
|
|
2 2a a a 2 20 2 b 0.05925406 0.01611380
|
|
a ab 2 2 2 ba 2 a -0.01723641 -0.05913356
|
|
2 20 2 b 2 2a a a -0.05889984 -0.03338832
|
|
2 0a 2 2 2 20 a 2 -0.05782537 0.02098931
|
|
2 22 2 a 2 b0 a a -0.05578491 -0.00402084
|
|
2 2a 2 2 2 02 a 0 -0.05433952 0.02005038
|
|
2 22 2 a a 20 2 0 0.05225532 -0.03635138
|
|
2 ba 2 a 2 2b a a 0.05189973 -0.00535603
|
|
a 20 2 2 2 ba 2 a 0.00905832 -0.05069953
|
|
|
|
Energy: -294.63010561 -294.56427886
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.789059949188
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.38513901
|
|
One electron energy -820.85311136
|
|
Two electron energy 313.20637670
|
|
Virial ratio 2.00137208
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -294.630105612554
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.22506568
|
|
One electron energy -820.80009415
|
|
Two electron energy 313.31231383
|
|
Virial ratio 2.00137663
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.8
|
|
=====================
|
|
!MCSCF STATE 2.8 Energy -294.564278862181
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.66466173
|
|
One electron energy -821.17118313
|
|
Two electron energy 313.74922957
|
|
Virial ratio 1.99965933
|
|
|
|
!MCSCF STATE 2.8 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 -15.65242 3 1 s 0.99928
|
|
2.1 2.00000 -11.31536 1 1 s 1.00030
|
|
3.1 2.00000 -1.43084 1 2 s 0.39471 3 2 s 0.78460
|
|
4.1 2.00000 -0.95118 1 2 s 0.66060 3 2 s -0.30565 3 1 py -0.36098 3 1 pz 0.49828
|
|
7 1 s 0.35206
|
|
5.1 2.00000 -0.71984 1 1 pz 0.62069 3 1 py 0.46303 7 1 s 0.65009 7 3 s -0.34882
|
|
6.1 1.71897 -0.49768 3 2 s 0.32917 3 1 py 0.37176 3 1 pz 0.77938 7 1 s -0.37716
|
|
1.2 1.94308 -0.63719 1 1 px 0.42773 3 1 px 0.70141
|
|
2.2 0.40938 0.04380 1 1 px 0.86560 3 1 px -0.61294
|
|
1.3 2.00000 -15.65246 3 1 s 0.99931
|
|
2.3 2.00000 -1.32875 3 2 s 0.88970 3 1 pz -0.25199
|
|
3.3 2.00000 -0.77779 1 1 py 0.57161 3 1 py -0.50605 3 1 pz 0.64416
|
|
4.3 1.95744 -0.53810 3 1 py 0.70233 3 1 pz 0.58259
|
|
1.4 1.87260 -0.49338 3 1 px 0.87836
|
|
1.5 2.00000 -15.65162 3 1 s 0.99923
|
|
2.5 2.00000 -11.31537 1 1 s 1.00072
|
|
3.5 2.00000 -1.17710 1 2 s 0.71276 3 2 s 0.58570 3 1 py -0.27544
|
|
4.5 2.00000 -0.68292 1 1 pz 0.67528 3 2 s -0.31991 7 1 s 0.78246 7 3 s -0.44775
|
|
5.5 1.95465 -0.51085 1 2 s -0.39121 3 2 s 0.63885 3 4 s 0.32841 3 5 s 0.59083
|
|
3 1 pz 0.25928 3 1 py 0.67299
|
|
1.6 1.88900 -0.42690 1 1 px 0.68638 3 1 px 0.57640
|
|
2.6 0.09287 0.29721 1 1 px -0.76029 3 1 px 1.05795
|
|
1.7 2.00000 -15.65162 3 1 s 0.99842
|
|
2.7 2.00000 -1.01447 1 1 py 0.51672 3 2 s 0.79714 3 1 pz 0.29637 3 3 pz -0.28044
|
|
3.7 1.69351 -0.36653 1 1 py -0.46233 3 2 s 0.40564 3 5 s 0.31264 3 1 py 0.87727
|
|
1.8 0.46851 -0.02915 3 1 px 1.06412
|
|
|
|
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 2 20 2 0 0.92145123
|
|
2 20 2 0 2 20 2 2 -0.17433632
|
|
2 22 2 2 2 00 2 0 -0.13849462
|
|
2 2a 2 b 2 a0 2 b 0.11240610
|
|
2 2b 2 a 2 b0 2 a 0.11240610
|
|
2 2a 2 b 2 b0 2 a -0.08199724
|
|
2 2b 2 a 2 a0 2 b -0.08199724
|
|
2 a0 2 b 2 2a 2 b 0.07565165
|
|
2 b0 2 a 2 2b 2 a 0.07565165
|
|
2 ba 2 2 2 ab 2 0 -0.06576605
|
|
2 ab 2 2 2 ba 2 0 -0.06576605
|
|
2 a0 2 b 2 2b 2 a -0.05486580
|
|
2 b0 2 a 2 2a 2 b -0.05486580
|
|
2 20 2 2 2 00 2 2 -0.05330252
|
|
|
|
Energy: -294.78905995
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2 2a 2 2 2 20 a 0 0.83860470 -0.26460439
|
|
a 20 2 2 2 20 2 a 0.27517417 0.82047804
|
|
2 20 2 a a 20 2 2 0.08253059 0.18658872
|
|
2 2a 2 2 a a0 2 b 0.17571188 -0.02957312
|
|
2 2a a b 2 20 2 a -0.05804049 0.15412443
|
|
2 20 a 2 2 2a 2 0 0.13380309 0.15061846
|
|
2 2b a a 2 20 2 a -0.01495402 -0.14456489
|
|
2 2a 2 2 a b0 2 a -0.13970957 0.02545057
|
|
2 2a 2 0 2 20 a 2 -0.11858743 0.00923043
|
|
2 20 2 a 2 2b a a -0.02631796 0.11212865
|
|
a 22 2 2 2 00 2 a -0.03273576 -0.10832870
|
|
a 20 2 2 2 aa 2 b -0.01272771 0.10547733
|
|
2 20 2 a 2 2a a b 0.07822083 -0.10279449
|
|
2 a0 2 2 2 20 a 2 -0.09830176 0.09616607
|
|
2 2b 2 2 2 aa a 0 -0.09718873 0.03210939
|
|
a aa 2 2 2 20 2 b 0.00915025 -0.08476056
|
|
a ab 2 2 2 20 2 a 0.02197547 0.08305521
|
|
2 2a 2 2 2 ab a 0 0.06822418 -0.00994540
|
|
2 2a 2 2 2 00 a 2 -0.06747005 0.04166349
|
|
a 20 2 2 2 ab 2 a 0.00257564 -0.06530606
|
|
2 2b 2 2 a a0 2 a -0.06336090 0.02496583
|
|
2 20 a 2 2 a0 2 2 -0.06303266 -0.01862262
|
|
2 a2 2 2 2 20 a 0 0.06215428 -0.03833230
|
|
2 aa 2 b 2 2a a b 0.06101819 -0.00440174
|
|
2 22 a 2 2 a0 2 0 -0.02012990 -0.06015927
|
|
a ab 2 2 2 ba 2 a -0.01705199 -0.05988675
|
|
2 2a a a 2 20 2 b 0.05928998 0.01628485
|
|
2 0a 2 2 2 20 a 2 -0.05920261 0.02233382
|
|
2 20 2 b 2 2a a a -0.05905631 -0.03319494
|
|
2 22 2 a 2 b0 a a -0.05578405 -0.00402475
|
|
2 2a 2 2 2 02 a 0 -0.05451988 0.02005522
|
|
2 ba 2 a 2 2b a a 0.05230781 -0.00705413
|
|
2 22 2 a a 20 2 0 0.05225402 -0.03635498
|
|
|
|
Energy: -294.63010561 -294.56427886
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 28.72 3.64 24.95 0.02
|
|
REAL TIME * 32.52 SEC
|
|
DISK USED * 3.19 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: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78905995
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -23.32202885
|
|
Zeroth-order total energy: -158.81062758
|
|
First-order energy: -135.97843236
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07524055 -0.02257216 -294.81163211 -0.02257216 -0.93105419 0.75D-01 0.17D+00 5.11
|
|
2 1 1 1.24374571 -1.00614930 -295.79520925 -0.98357714 0.00119319 0.87D-04 0.12D-03 13.93
|
|
3 1 1 1.24364677 -1.00666744 -295.79572739 -0.00051814 -0.00043708 0.79D-06 0.13D-06 22.74
|
|
4 1 1 1.24369371 -1.00668348 -295.79574343 -0.00001603 0.00000420 0.26D-08 0.19D-08 31.55
|
|
5 1 1 1.24369277 -1.00668319 -295.79574314 0.00000029 -0.00000163 0.29D-10 0.56D-11 40.40
|
|
6 1 1 1.24369292 -1.00668323 -295.79574318 -0.00000004 0.00000002 0.19D-12 0.86D-13 49.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24369292 -0.93357536 -295.72263531
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00463098 0.00208379
|
|
Space S -0.18962486 0.07433975
|
|
Space P -0.73931952 0.16726938
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 16.1% 14.3%
|
|
P 0.3% 57.8% 0.5%
|
|
|
|
Initialization: 5.4%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 49.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00208379 gnorms= 0.07433975 gnormp= 0.16726938 gnorm= 1.24369292
|
|
ecorri= -0.00463098 ecorrs= -0.18962486 ecorrp= -0.73931952 ecorr= -1.00668323
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9214512
|
|
22222/222\222/022\ 0.1944032
|
|
222220222022220222 -0.1743362
|
|
222222222222200220 -0.1384950
|
|
2222/0222\2222/22\ 0.1305176
|
|
2222/\2222222/\220 0.0845453
|
|
2222//2222222\\220 0.0813834
|
|
222220222222200222 -0.0533019
|
|
22222/222/222\022\ -0.0526693
|
|
|
|
|
|
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 0.00208379 -0.00463098 0.99669597
|
|
Singles 0.07433975 -0.18962486 -0.40894860
|
|
Pairs 0.16726938 -0.73931951 -1.59443060
|
|
Total 1.24369292 -0.93357534 -1.00668323
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78905995
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00988234
|
|
One electron energy -820.46823523
|
|
Two electron energy 311.81481734
|
|
Virial quotient -1.00266385
|
|
Correlation energy -1.00668323
|
|
!RSPT2 STATE 1.1 Energy -295.795743182953
|
|
|
|
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> -295.603164162486
|
|
|
|
Correlation energy -1.01249564
|
|
!RSPT3 STATE 1.1 Energy -295.801555588482
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 565.64 536.92 3.64 24.95 0.02
|
|
REAL TIME * 575.09 SEC
|
|
DISK USED * 3.19 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: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.63010561
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.67D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -22.52498967
|
|
Zeroth-order total energy: -158.01358840
|
|
First-order energy: -136.61651721
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.94 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.10708984 -0.03212695 -294.66223256 -0.03212695 -0.97561421 0.11D+00 0.17D+00 5.21
|
|
2 1 1 1.28296305 -1.06705416 -295.69715978 -1.03492721 0.00161598 0.26D-03 0.12D-03 21.38
|
|
3 1 1 1.28276234 -1.06774506 -295.69785068 -0.00069090 -0.00052226 0.23D-05 0.33D-06 37.60
|
|
4 1 1 1.28284736 -1.06777396 -295.69787957 -0.00002890 0.00000677 0.29D-07 0.51D-08 53.88
|
|
5 1 1 1.28284805 -1.06777419 -295.69787981 -0.00000023 -0.00000265 0.55D-09 0.54D-10 70.12
|
|
6 1 1 1.28284843 -1.06777431 -295.69787992 -0.00000012 0.00000006 0.14D-10 0.11D-11 86.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.28284843 -0.98291978 -295.61302539
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01002639 0.00752003
|
|
Space S -0.23485345 0.10563889
|
|
Space P -0.73803994 0.16968951
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 13.7% 22.1%
|
|
P 0.2% 57.2% 0.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 86.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00752003 gnorms= 0.10563889 gnormp= 0.16968951 gnorm= 1.28284843
|
|
ecorri= -0.01002639 ecorrs= -0.23485345 ecorrp= -0.73803994 ecorr= -1.06777431
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202/0 0.8386039
|
|
222/2022222222022/ 0.2751767
|
|
22222/222222//022\ 0.2028946
|
|
22222022/22222/220 0.1338039
|
|
22222/2220222202/2 -0.1185880
|
|
22222/222222/\022/ -0.0993745
|
|
2222/02222222202/2 -0.0983011
|
|
22222/2222222/\2/0 0.0926479
|
|
222220222/2222/2/\ 0.0903203
|
|
222220222/22/20222 0.0825316
|
|
2222//222\2222/2/\ 0.0813872
|
|
22222/2222222\/2/0 0.0734575
|
|
22222/22//2222022\ 0.0684623
|
|
22222/2222222002/2 -0.0674698
|
|
22222/222222\/022/ 0.0641480
|
|
22222022/2222/0222 -0.0630325
|
|
2222/22222222202/0 0.0621541
|
|
2222/22222222\/2/0 0.0595804
|
|
22220/2222222202/2 -0.0592020
|
|
22222/2222222022/0 -0.0545196
|
|
222222222/22/20220 0.0522536
|
|
222/2/222\2222/220 0.0513913
|
|
222222222/222\02// -0.0513775
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00752003 -0.01002639 1.04599036
|
|
Singles 0.10563889 -0.23485343 -0.51025623
|
|
Pairs 0.16968951 -0.73803993 -1.60350843
|
|
Total 1.28284843 -0.98291975 -1.06777431
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.63010561
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.94456776
|
|
One electron energy -820.30283384
|
|
Two electron energy 311.74727921
|
|
Virial quotient -1.00255408
|
|
Correlation energy -1.06777431
|
|
!RSPT2 STATE 1.8 Energy -295.697879922621
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.438890984447
|
|
|
|
Correlation energy -1.03754902
|
|
!RSPT3 STATE 1.8 Energy -295.667654629672
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1433.19 867.55 536.92 3.64 24.95 0.02
|
|
REAL TIME * 1452.28 SEC
|
|
DISK USED * 3.19 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.56427886
|
|
1 -294.63010561
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -22.25088306
|
|
Zeroth-order total energy: -157.73948179
|
|
First-order energy: -136.82479708
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.92 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 2 1.10880200 -0.03264060 -294.59691946 -0.03264060 -0.97895710 0.11D+00 0.17D+00 8.39
|
|
2 1 2 1.28570234 -1.06805490 -295.63233376 -1.03541430 0.00203273 0.22D-03 0.12D-03 24.65
|
|
3 1 2 1.28457749 -1.06845215 -295.63273101 -0.00039725 -0.00048135 0.18D-05 0.26D-06 40.98
|
|
4 1 2 1.28466365 -1.06848090 -295.63275976 -0.00002875 0.00000823 0.11D-07 0.43D-08 57.26
|
|
5 1 2 1.28466211 -1.06848048 -295.63275934 0.00000042 -0.00000216 0.26D-09 0.26D-10 73.48
|
|
6 1 2 1.28466265 -1.06848062 -295.63275949 -0.00000015 0.00000005 0.27D-11 0.58D-12 89.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.28466265 -0.98308183 -295.54736069
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00945894 0.00813934
|
|
Space S -0.23220897 0.10698372
|
|
Space P -0.74141392 0.16953959
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 13.2% 21.3%
|
|
P 0.2% 55.3% 0.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 89.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00813934 gnorms= 0.10698372 gnormp= 0.16953959 gnorm= 1.28466265
|
|
ecorri= -0.00945894 ecorrs= -0.23220897 ecorrp= -0.74141392 ecorr= -1.06848062
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022/ 0.8204786
|
|
22222/2222222202/0 -0.2646048
|
|
22222/22/\2222022/ 0.1954113
|
|
222220222/22/20222 0.1865891
|
|
22222022/22222/220 0.1506151
|
|
222/202222222//22\ 0.1217951
|
|
222220222/2222/2/\ -0.1186947
|
|
222/2222222220022/ -0.1083276
|
|
222220222/2222\2// 0.1027614
|
|
222///22222222022\ -0.0978764
|
|
2222/02222222202/2 0.0961623
|
|
22222/22\/2222022/ 0.0839491
|
|
222//\22222222022/ 0.0671196
|
|
22222222/2222/0220 -0.0601582
|
|
222///2222222\\22/ 0.0584924
|
|
222/2/222\222/0222 -0.0578055
|
|
2222//222\22/20222 -0.0565762
|
|
222/2/222/2222\220 0.0545200
|
|
222//\2222222\/22/ -0.0521914
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00813934 -0.00945893 1.04791935
|
|
Singles 0.10698372 -0.23220895 -0.50476118
|
|
Pairs 0.16953959 -0.74141391 -1.61163879
|
|
Total 1.28466265 -0.98308180 -1.06848062
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.56427886
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.20259835
|
|
One electron energy -820.51468516
|
|
Two electron energy 312.02425097
|
|
Virial quotient -1.00145717
|
|
Correlation energy -1.06848062
|
|
!RSPT2 STATE 2.8 Energy -295.632759485480
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -295.372636823026
|
|
|
|
Correlation energy -1.03846725
|
|
!RSPT3 STATE 2.8 Energy -295.602746107696
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2314.13 880.94 867.55 536.92 3.64 24.95 0.02
|
|
REAL TIME * 2342.69 SEC
|
|
DISK USED * 3.19 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: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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 -294.78905995
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.63D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -15.96923720
|
|
Zeroth-order total energy: -151.45783593
|
|
First-order energy: -143.33122402
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.85 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07013520 -0.02104056 -294.81010051 -0.02104056 -0.92419077 0.70D-01 0.17D+00 4.03
|
|
2 1 1 1.23765073 -0.99751275 -295.78657270 -0.97647219 0.00111766 0.70D-04 0.11D-03 12.97
|
|
3 1 1 1.23756265 -0.99798985 -295.78704980 -0.00047711 -0.00040121 0.62D-06 0.10D-06 21.85
|
|
4 1 1 1.23760561 -0.99800440 -295.78706435 -0.00001455 0.00000344 0.16D-08 0.15D-08 30.70
|
|
5 1 1 1.23760476 -0.99800413 -295.78706408 0.00000026 -0.00000139 0.17D-10 0.37D-11 39.51
|
|
6 1 1 1.23760488 -0.99800417 -295.78706412 -0.00000003 0.00000001 0.83D-13 0.53D-13 48.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23760488 -0.92672271 -295.71578266
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00448795 0.00194054
|
|
Space S -0.18444929 0.06935682
|
|
Space P -0.73778547 0.16630752
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.7%
|
|
S 16.7% 14.6%
|
|
P 0.3% 58.9% 0.5%
|
|
|
|
Initialization: 2.7%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00194054 gnorms= 0.06935682 gnormp= 0.16630752 gnorm= 1.23760488
|
|
ecorri= -0.00448795 ecorrs= -0.18444929 ecorrp= -0.73778547 ecorr= -0.99800417
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9214512
|
|
22222/222\222/022\ 0.1944032
|
|
222220222022220222 -0.1743362
|
|
222222222222200220 -0.1384950
|
|
2222/0222\2222/22\ 0.1305176
|
|
2222/\2222222/\220 0.0845453
|
|
2222//2222222\\220 0.0813834
|
|
222220222222200222 -0.0533019
|
|
22222/222/222\022\ -0.0526693
|
|
|
|
|
|
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 0.00194054 -0.00448795 0.98833785
|
|
Singles 0.06935682 -0.18444928 -0.39727343
|
|
Pairs 0.16630752 -0.73778546 -1.58906858
|
|
Total 1.23760488 -0.92672269 -0.99800417
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78905995
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00676865
|
|
One electron energy -820.46400786
|
|
Two electron energy 311.81926903
|
|
Virial quotient -1.00264501
|
|
Correlation energy -0.99800417
|
|
!RSPT2 STATE 1.1 Energy -295.787064118025
|
|
|
|
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> -295.607490666702
|
|
|
|
Correlation energy -1.01289384
|
|
!RSPT3 STATE 1.1 Energy -295.801953789317
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2839.42 525.28 880.94 867.55 536.92 3.64 24.95 0.02
|
|
REAL TIME * 2873.46 SEC
|
|
DISK USED * 3.19 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: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.63010561
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.65D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.67D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -15.47365603
|
|
Zeroth-order total energy: -150.96225476
|
|
First-order energy: -143.66785085
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 1.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.08837673 -0.02651302 -294.65661863 -0.02651302 -0.95392065 0.88D-01 0.17D+00 5.68
|
|
2 1 1 1.25882628 -1.03708317 -295.66718878 -1.01057015 0.00138203 0.14D-03 0.94D-04 22.05
|
|
3 1 1 1.25845072 -1.03755443 -295.66766004 -0.00047126 -0.00041245 0.82D-06 0.17D-06 38.41
|
|
4 1 1 1.25852251 -1.03757798 -295.66768360 -0.00002356 0.00000379 0.36D-08 0.19D-08 54.71
|
|
5 1 1 1.25852178 -1.03757776 -295.66768338 0.00000022 -0.00000159 0.37D-10 0.84D-11 71.00
|
|
6 1 1 1.25852205 -1.03757784 -295.66768346 -0.00000008 0.00000002 0.27D-12 0.12D-12 87.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25852205 -0.96002123 -295.59012684
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00848073 0.00495915
|
|
Space S -0.21914876 0.08740431
|
|
Space P -0.73239173 0.16615858
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 13.7% 22.0%
|
|
P 0.2% 56.9% 0.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 87.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00495915 gnorms= 0.08740431 gnormp= 0.16615858 gnorm= 1.25852205
|
|
ecorri= -0.00848073 ecorrs= -0.21914876 ecorrp= -0.73239173 ecorr= -1.03757784
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202/0 0.8386039
|
|
222/2022222222022/ 0.2751767
|
|
22222/222222//022\ 0.2028946
|
|
22222022/22222/220 0.1338039
|
|
22222/2220222202/2 -0.1185880
|
|
22222/222222/\022/ -0.0993745
|
|
2222/02222222202/2 -0.0983011
|
|
22222/2222222/\2/0 0.0926479
|
|
222220222/2222/2/\ 0.0903203
|
|
222220222/22/20222 0.0825316
|
|
2222//222\2222/2/\ 0.0813872
|
|
22222/2222222\/2/0 0.0734575
|
|
22222/22//2222022\ 0.0684623
|
|
22222/2222222002/2 -0.0674698
|
|
22222/222222\/022/ 0.0641480
|
|
22222022/2222/0222 -0.0630325
|
|
2222/22222222202/0 0.0621541
|
|
2222/22222222\/2/0 0.0595804
|
|
22220/2222222202/2 -0.0592020
|
|
22222/2222222022/0 -0.0545196
|
|
222222222/22/20220 0.0522536
|
|
222/2/222\2222/220 0.0513913
|
|
222222222/222\02// -0.0513775
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00495915 -0.00848073 1.01924610
|
|
Singles 0.08740431 -0.21914875 -0.47370597
|
|
Pairs 0.16615858 -0.73239173 -1.58311798
|
|
Total 1.25852205 -0.96002121 -1.03757784
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.63010561
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.93380657
|
|
One electron energy -820.34907742
|
|
Two electron energy 311.82371926
|
|
Virial quotient -1.00248828
|
|
Correlation energy -1.03757784
|
|
!RSPT2 STATE 1.8 Energy -295.667683456110
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.455429697020
|
|
|
|
Correlation energy -1.03868855
|
|
!RSPT3 STATE 1.8 Energy -295.668794161924
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3693.96 854.54 525.28 880.94 867.55 536.92 3.64 24.95 0.02
|
|
REAL TIME * 3737.56 SEC
|
|
DISK USED * 3.19 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 8 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 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: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.56427886
|
|
1 -294.63010561
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17616
|
|
Number of singly external configurations: 24148670
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987076
|
|
Total number of uncontracted configurations: 3899236061
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.53D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34627344
|
|
Zeroth-order valence energy: -15.20566685
|
|
Zeroth-order total energy: -150.69426558
|
|
First-order energy: -143.87001328
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343186 words, CPU-Time: 0.86 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 2 1.08853339 -0.02656002 -294.59083888 -0.02656002 -0.95621037 0.89D-01 0.17D+00 7.94
|
|
2 1 2 1.25946648 -1.03635129 -295.60063015 -1.00979127 0.00177131 0.12D-03 0.98D-04 24.10
|
|
3 1 2 1.25816543 -1.03652358 -295.60080245 -0.00017230 -0.00038174 0.71D-06 0.16D-06 40.29
|
|
4 1 2 1.25823619 -1.03654661 -295.60082547 -0.00002302 0.00000599 0.26D-08 0.18D-08 56.40
|
|
5 1 2 1.25823442 -1.03654609 -295.60082495 0.00000052 -0.00000134 0.25D-10 0.74D-11 72.53
|
|
6 1 2 1.25823471 -1.03654618 -295.60082504 -0.00000009 0.00000003 0.16D-12 0.82D-13 88.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25823471 -0.95907576 -295.52335463
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00773070 0.00477971
|
|
Space S -0.21546294 0.08716682
|
|
Space P -0.73588213 0.16628818
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.9%
|
|
S 13.2% 21.4%
|
|
P 0.2% 55.6% 0.2%
|
|
|
|
Initialization: 1.5%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 88.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00477971 gnorms= 0.08716682 gnormp= 0.16628818 gnorm= 1.25823471
|
|
ecorri= -0.00773070 ecorrs= -0.21546294 ecorrp= -0.73588213 ecorr= -1.03654618
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/2022222222022/ 0.8204786
|
|
22222/2222222202/0 -0.2646048
|
|
22222/22/\2222022/ 0.1954113
|
|
222220222/22/20222 0.1865891
|
|
22222022/22222/220 0.1506151
|
|
222/202222222//22\ 0.1217951
|
|
222220222/2222/2/\ -0.1186947
|
|
222/2222222220022/ -0.1083276
|
|
222220222/2222\2// 0.1027614
|
|
222///22222222022\ -0.0978764
|
|
2222/02222222202/2 0.0961623
|
|
22222/22\/2222022/ 0.0839491
|
|
222//\22222222022/ 0.0671196
|
|
22222222/2222/0220 -0.0601582
|
|
222///2222222\\22/ 0.0584924
|
|
222/2/222\222/0222 -0.0578055
|
|
2222//222\22/20222 -0.0565762
|
|
222/2/222/2222\220 0.0545200
|
|
222//\2222222\/22/ -0.0521914
|
|
|
|
|
|
RESULTS FOR STATE 2.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00477971 -0.00773069 1.01983587
|
|
Singles 0.08716682 -0.21546293 -0.46573439
|
|
Pairs 0.16628818 -0.73588213 -1.59064765
|
|
Total 1.25823471 -0.95907575 -1.03654618
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.56427886
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.22380024
|
|
One electron energy -820.59117308
|
|
Two electron energy 312.13267334
|
|
Virial quotient -1.00127708
|
|
Correlation energy -1.03654618
|
|
!RSPT2 STATE 2.8 Energy -295.600825038054
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.8|H|2.8> -295.389786746001
|
|
|
|
Correlation energy -1.03868266
|
|
!RSPT3 STATE 2.8 Energy -295.602961521875
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 4541.82 847.86 854.54 525.28 880.94 867.55 536.92 3.64 24.95 0.02
|
|
REAL TIME * 4595.19 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.602961521875
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-295.60296152 -295.66879416 -295.80195379 -295.60274611 -295.66765463 -295.80155559 -294.56427886
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|