1256 lines
52 KiB
Plaintext
1256 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1198681/molpro.20d6p29jAj/
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Global scratch directory : /state/partition1/1198681/molpro.20d6p29jAj/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198681/molpro.20d6p29jAj/
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id : irsamc
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Nodes nprocs
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compute-15-0.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,methylenecyclopropene, CASPT3(4,4)/aug-cc-pVTZ S0 and 1B2 calculation
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memory,2000,m
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file,2,mcyclo_sa2cas4_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 0.53512883
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C 0.00000000 0.00000000 3.04739824
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C 0.00000000 1.25042956 -1.88571561
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C 0.00000000 -1.25042956 -1.88571561
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H 0.00000000 2.96887531 -2.96270271
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H 0.00000000 -2.96887531 -2.96270271
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H 0.00000000 1.75335023 4.08608382
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H 0.00000000 -1.75335023 4.08608382}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,3,4,1
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closed,8,0,4,0
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wf,28,1,0
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wf,28,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,28,1,0}
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{RS3,shift=0.3
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wf,28,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,3,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.15 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 * methylenecyclopropene, CASPT3(4,4)/aug-cc-pVTZ S0 and 1B2 calculation
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64 bit serial version DATE: 08-Feb-22 TIME: 23:15:33
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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 mcyclo_sa2cas4_avtz_b2.wfu assigned. Implementation=df Size= 24.80 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 = 28.00000000
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_PROGRAM = NEVPT2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.96011231
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_HOMO = 2.20000000
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_EHOMO = -0.29702348
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_LUMO = 9.10000000
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_ELUMO = 0.02648191
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_ENERGC = -154.20319041
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_ENERGY = -154.20534051
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 96.06069849
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 10-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:16:39
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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) = -1.40532964 -1.40532964
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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) = 1.11333732 1.11333732
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_TRDMX = -0.00000000
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_TRDMY = -0.35517614
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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 24.80 500 610 700 1000 520 2100 2140 2142 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.55 SEC
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DISK USED * 36.28 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 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 C2v
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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 0.535128830
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2 C 6.00 0.000000000 0.000000000 3.047398240
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3 C 6.00 0.000000000 1.250429560 -1.885715610
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4 C 6.00 0.000000000 -1.250429560 -1.885715610
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5 H 1.00 0.000000000 2.968875310 -2.962702710
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6 H 1.00 0.000000000 -2.968875310 -2.962702710
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7 H 1.00 0.000000000 1.753350230 4.086083820
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8 H 1.00 0.000000000 -1.753350230 4.086083820
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Bond lengths in Bohr (Angstrom)
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1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770
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( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113)
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3-4 2.500859120 3-5 2.028042655 4-6 2.028042655
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( 1.323397654) ( 1.073193956) ( 1.073193956)
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Bond angles
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1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965
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1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183
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3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 376
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NUMBER OF SYMMETRY AOS: 332
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NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 96.06069849
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Eigenvalues of metric
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1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03
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2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01
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3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03
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4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-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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1073.480 MB (compressed) written to integral file ( 58.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.75 SEC, REAL TIME: 3.56 SEC
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SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.86 SEC, REAL TIME: 2.31 SEC
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FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 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 19 904.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 12.87 12.75 0.01
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REAL TIME * 15.39 SEC
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DISK USED * 3.11 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: 12 ( 8 0 4 0 )
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Number of active orbitals: 4 ( 0 3 0 1 )
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Number of external orbitals: 260 ( 92 49 80 39 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 12 (18 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 8 (18 determinants, 36 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2140.2
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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: 1242 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 186 active/virtual )
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Total number of variables: 1278
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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 -153.67721333 -153.67721333 -0.00000000 0.00000000 0.00000000 0.00000000 0.12E-08 1.35
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-10)
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Final energy: -153.67721333
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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 1.00008
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2.1 2.00000 0.00000 3 1 s 0.99992
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3.1 2.00000 0.00000 2 1 s 1.00014
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4.1 2.00000 0.00000 1 2 s 0.52668 1 4 s -0.37663 3 2 s 0.70948 3 1 py -0.29998
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5.1 2.00000 0.00000 1 2 s 0.34569 1 1 pz 0.38208 2 2 s 0.71410 3 2 s -0.32246
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7 1 s 0.37066
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6.1 2.00000 0.00000 1 2 s 0.41580 2 1 pz -0.25384 3 2 s -0.36475 3 1 pz 0.46159
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5 1 s -0.55016 5 3 s 0.30828 7 1 s -0.35515
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7.1 2.00000 0.00000 1 2 s -0.26429 1 1 pz -0.37684 2 1 pz 0.52251 3 1 py -0.45937
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5 1 s -0.43546 5 3 s 0.29429 7 1 s 0.51102 7 3 s -0.28481
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8.1 2.00000 0.00000 1 4 s 0.26903 1 1 pz -0.39910 2 1 pz 0.31614 3 1 pz 0.49177
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3 1 py 0.68213 5 1 s 0.30707
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1.2 1.00000 0.00000 1 1 px 0.47918 3 1 px 0.63577
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2.2 1.00000 0.00000 1 1 px 0.28621 2 1 px 0.68872 3 1 px -0.45710
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3.2 1.00000 0.00000 1 1 px -0.82977 2 1 px 0.68123 3 1 px 0.47636
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1.3 2.00000 0.00000 3 1 s 1.00084
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2.3 2.00000 0.00000 3 2 s 0.69869 3 4 s 0.32084 3 1 py 0.35552 5 1 s 0.65181
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5 3 s -0.26100
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3.3 2.00000 0.00000 1 1 py 0.26414 2 1 py 0.62090 7 1 s 0.75749 7 3 s -0.47583
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4.3 2.00000 0.00000 1 1 py 0.59383 3 1 pz 0.57022 5 1 s -0.41920 5 3 s 0.26758
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7 1 s -0.42978
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1.4 1.00000 0.00000 3 1 px 0.91580 3 4 px 0.28204
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CI Coefficients of symmetry 1
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=============================
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220 0 0.94575974
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2ba 0 0.14247026
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2ab 0 -0.14247026
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202 0 -0.12859914
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ab0 2 -0.09532761
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ba0 2 0.09532761
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020 2 -0.09177344
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200 2 -0.08021562
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ab2 0 0.06660386
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ba2 0 -0.06660386
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Energy: -153.75935818
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CI Coefficients of symmetry 3
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=============================
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2b0 a 0.63606804
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2a0 b -0.63606804
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20a b -0.23309941
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20b a 0.23309941
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b20 a 0.15204955
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a20 b -0.15204955
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02a b 0.08734163
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02b a -0.08734163
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0a2 b 0.06031849
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0b2 a -0.06031849
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abb a 0.05559812
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baa b 0.05559812
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bba a -0.05511062
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aab b -0.05511062
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Energy: -153.59506848
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -153.759358180289
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Nuclear energy 96.06069849
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Kinetic energy 153.62509321
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One electron energy -396.34792008
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Two electron energy 146.52786341
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Virial ratio 2.00087398
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.81695744
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Dipole moment /Debye 0.00000000 0.00000000 -2.07636268
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -153.595068477959
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Nuclear energy 96.06069849
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Kinetic energy 153.74966741
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One electron energy -395.70022917
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Two electron energy 146.04446221
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Virial ratio 1.99899448
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.80359428
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Dipole moment /Debye 0.00000000 0.00000000 2.04239914
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State-averaged charge density matrix saved on record 2140.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMZ|1.1> -0.816957436430 au = -2.076362681282 Debye
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!MCSCF expec <1.3|DMZ|1.3> 0.803594277287 au = 2.042399143266 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.3> -0.355176142970 au = -0.902708581449 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -11.26827 1 1 s 1.00008
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2.1 2.00000 -11.24080 3 1 s 0.99992
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3.1 2.00000 -11.22989 2 1 s 1.00014
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4.1 2.00000 -1.18360 1 2 s 0.52668 1 4 s -0.37663 3 2 s 0.70948 3 1 py -0.29998
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5.1 2.00000 -0.99428 1 2 s 0.34569 1 1 pz 0.38208 2 2 s 0.71410 3 2 s -0.32246
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|
7 1 s 0.37066
|
|
6.1 2.00000 -0.74201 1 2 s 0.41580 2 1 pz -0.25384 3 2 s -0.36475 3 1 pz 0.46159
|
|
5 1 s -0.55016 5 3 s 0.30828 7 1 s -0.35515
|
|
7.1 2.00000 -0.67137 1 2 s -0.26429 1 1 pz -0.37684 2 1 pz 0.52251 3 1 py -0.45937
|
|
5 1 s -0.43546 5 3 s 0.29429 7 1 s 0.51102 7 3 s -0.28481
|
|
8.1 2.00000 -0.51213 1 4 s 0.26903 1 1 pz -0.39910 2 1 pz 0.31614 3 1 pz 0.49177
|
|
3 1 py 0.68213 5 1 s 0.30707
|
|
1.2 1.92043 -0.48252 1 1 px 0.47918 3 1 px 0.63577
|
|
2.2 1.41782 -0.22798 1 1 px 0.28621 2 1 px 0.68872 3 1 px -0.45710
|
|
3.2 0.12703 0.24435 1 1 px -0.82977 2 1 px 0.68123 3 1 px 0.47636
|
|
1.3 2.00000 -11.23910 3 1 s 1.00084
|
|
2.3 2.00000 -0.77410 3 2 s 0.69869 3 4 s 0.32084 3 1 py 0.35552 5 1 s 0.65181
|
|
5 3 s -0.26100
|
|
3.3 2.00000 -0.61130 1 1 py 0.26414 2 1 py 0.62090 7 1 s 0.75749 7 3 s -0.47583
|
|
4.3 2.00000 -0.43461 1 1 py 0.59383 3 1 pz 0.57022 5 1 s -0.41920 5 3 s 0.26758
|
|
7 1 s -0.42978
|
|
1.4 0.53471 0.07759 3 1 px 0.91580 3 4 px 0.28204
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 0 0.94575974
|
|
2ba 0 0.14247026
|
|
2ab 0 -0.14247026
|
|
202 0 -0.12859914
|
|
ab0 2 -0.09532761
|
|
ba0 2 0.09532761
|
|
020 2 -0.09177344
|
|
200 2 -0.08021562
|
|
ba2 0 -0.06660386
|
|
ab2 0 0.06660386
|
|
|
|
Energy: -153.75935818
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a0 b -0.63606804
|
|
2b0 a 0.63606804
|
|
20a b -0.23309941
|
|
20b a 0.23309941
|
|
a20 b -0.15204955
|
|
b20 a 0.15204955
|
|
02b a -0.08734163
|
|
02a b 0.08734163
|
|
0a2 b 0.06031849
|
|
0b2 a -0.06031849
|
|
baa b 0.05559812
|
|
abb a 0.05559812
|
|
aab b -0.05511062
|
|
bba a -0.05511062
|
|
|
|
Energy: -153.59506848
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 15.31 2.44 12.75 0.01
|
|
REAL TIME * 18.07 SEC
|
|
DISK USED * 3.11 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: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 12 conf 12 CSFs
|
|
N elec internal: 507 conf 708 CSFs
|
|
N-1 el internal: 744 conf 1692 CSFs
|
|
N-2 el internal: 570 conf 1688 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 2
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.03 sec, npass= 1 Memory used: 1.79 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.75935818
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 1692
|
|
|
|
Number of internal configurations: 288
|
|
Number of singly external configurations: 86290
|
|
Number of doubly external configurations: 1233440
|
|
Total number of contracted configurations: 1320018
|
|
Total number of uncontracted configurations: 15218830
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53199143
|
|
Zeroth-order valence energy: -13.18290598
|
|
Zeroth-order total energy: -93.65419892
|
|
First-order energy: -60.10515926
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.04036259 -0.01210878 -153.77146696 -0.01210878 -0.55130386 0.40D-01 0.12D+00 1.54
|
|
2 1 1 1.16133609 -0.59648822 -154.35584640 -0.58437945 0.00191001 0.31D-03 0.16D-03 1.60
|
|
3 1 1 1.15953311 -0.59679642 -154.35615460 -0.00030820 -0.00046912 0.41D-05 0.13D-05 1.67
|
|
4 1 1 1.15979344 -0.59688295 -154.35624113 -0.00008653 0.00003100 0.92D-07 0.30D-07 1.73
|
|
5 1 1 1.15978192 -0.59687964 -154.35623782 0.00000331 -0.00000565 0.23D-08 0.62D-09 1.80
|
|
6 1 1 1.15978413 -0.59688030 -154.35623848 -0.00000066 0.00000061 0.68D-10 0.21D-10 1.87
|
|
7 1 1 1.15978394 -0.59688025 -154.35623843 0.00000006 -0.00000011 0.21D-11 0.60D-12 1.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15978394 -0.54894506 -154.30830324
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00246860 0.00116656
|
|
Space S -0.08861064 0.03792854
|
|
Space P -0.45786582 0.12068884
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.5%
|
|
S 1.6% 1.0%
|
|
P 0.5% 7.8% 6.2%
|
|
|
|
Initialization: 78.2%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 1.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00116656 gnorms= 0.03792854 gnormp= 0.12068884 gnorm= 1.15978394
|
|
ecorri= -0.00246860 ecorrs= -0.08861064 ecorrp= -0.45786582 ecorr= -0.59688025
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202220 0.9457597
|
|
222222/\2220 -0.2014834
|
|
22222/\02222 -0.1348136
|
|
222222022220 -0.1285991
|
|
22222/\22220 0.0941921
|
|
222220202222 -0.0917734
|
|
222222002222 -0.0802157
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
44 1.4 1.4 8.2 8.2 1 1 1 0.09017228
|
|
44 1.4 1.4 15.2 15.2 1 1 1 0.07506393
|
|
44 1.4 1.4 8.2 15.2 1 1 1 0.06894142
|
|
44 1.4 1.4 11.2 11.2 1 1 1 0.06289774
|
|
44 1.4 1.4 29.1 29.1 1 1 1 0.05922921
|
|
44 1.4 1.4 28.1 28.1 1 1 1 0.05657601
|
|
44 1.4 1.4 3.4 3.4 1 1 1 0.05470357
|
|
27 2.2 1.2 8.2 8.2 1 1 1 -0.05207708
|
|
44 1.4 1.4 5.2 8.2 1 1 1 -0.05162884
|
|
44 1.4 1.4 20.2 20.2 1 1 1 0.05060483
|
|
44 1.4 1.4 17.1 17.1 1 1 1 0.05027435
|
|
|
|
|
|
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 0.00116656 -0.00246860 0.59151194
|
|
Singles 0.03792854 -0.08861066 -0.19269668
|
|
Pairs 0.12068884 -0.45786583 -0.99569550
|
|
Total 1.15978394 -0.54894508 -0.59688025
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.75935818
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.95712411
|
|
One electron energy -395.96519311
|
|
Two electron energy 145.54825619
|
|
Virial quotient -1.00259237
|
|
Correlation energy -0.59688025
|
|
!RSPT2 STATE 1.1 Energy -154.356238426147
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.71906444
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.82755981
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.290195711768
|
|
|
|
Correlation energy -0.61565687
|
|
!RSPT3 STATE 1.1 Energy -154.375015055089
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 20.51 5.20 2.44 12.75 0.01
|
|
REAL TIME * 23.63 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 7 conf 8 CSFs
|
|
N elec internal: 471 conf 672 CSFs
|
|
N-1 el internal: 636 conf 1500 CSFs
|
|
N-2 el internal: 365 conf 1687 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.59506848
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01
|
|
Number of N-2 electron functions: 140
|
|
Number of N-1 electron functions: 1500
|
|
|
|
Number of internal configurations: 245
|
|
Number of singly external configurations: 77738
|
|
Number of doubly external configurations: 1195348
|
|
Total number of contracted configurations: 1273331
|
|
Total number of uncontracted configurations: 15270096
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53199143
|
|
Zeroth-order valence energy: -13.01897951
|
|
Zeroth-order total energy: -93.49027245
|
|
First-order energy: -60.10479603
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 288159 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246504 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 1.04929886 -0.01478966 -153.60985814 -0.01478966 -0.55905844 0.49D-01 0.13D+00 0.06
|
|
2 1 1 1.17248864 -0.60924291 -154.20431139 -0.59445325 0.00202046 0.38D-03 0.15D-03 0.12
|
|
3 1 1 1.17185952 -0.60986054 -154.20492901 -0.00061763 -0.00045575 0.62D-05 0.18D-05 0.18
|
|
4 1 1 1.17209261 -0.60993851 -154.20500699 -0.00007797 0.00003350 0.21D-06 0.37D-07 0.24
|
|
5 1 1 1.17209187 -0.60993846 -154.20500694 0.00000005 -0.00000583 0.84D-08 0.16D-08 0.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.17209187 -0.55831090 -154.15337938
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00226572 0.00112340
|
|
Space S -0.09370366 0.04613063
|
|
Space P -0.46234151 0.12483784
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.0%
|
|
S 0.0% 3.3%
|
|
P 0.0% 26.7% 36.7%
|
|
|
|
Initialization: 16.7%
|
|
Other: 16.7%
|
|
|
|
Total CPU: 0.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00112340 gnorms= 0.04613063 gnormp= 0.12483784 gnorm= 1.17209187
|
|
ecorri= -0.00226572 ecorrs= -0.09370366 ecorrp= -0.46234151 ecorr= -0.60993846
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0222\ 0.8995360
|
|
2222220/222\ 0.3296523
|
|
22222/20222\ 0.2150305
|
|
2222202/222\ -0.1235197
|
|
22222//\222\ 0.0954544
|
|
222220/2222\ -0.0853032
|
|
22222/\/222\ 0.0560856
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00112340 -0.00226572 0.60498891
|
|
Singles 0.04613063 -0.09370426 -0.20473772
|
|
Pairs 0.12483784 -0.46234176 -1.01018965
|
|
Total 1.17209187 -0.55831174 -0.60993846
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.59506848
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.13735714
|
|
One electron energy -395.45411459
|
|
Two electron energy 145.18840917
|
|
Virial quotient -1.00043889
|
|
Correlation energy -0.60993846
|
|
!RSPT2 STATE 1.3 Energy -154.205006935822
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.71002701
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.80459044
|
|
|
|
!RSPT expec <1.3|H|1.3> -154.124886277707
|
|
|
|
Correlation energy -0.62099674
|
|
!RSPT3 STATE 1.3 Energy -154.216065217304
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 23.95 3.44 5.20 2.44 12.75 0.01
|
|
REAL TIME * 27.27 SEC
|
|
DISK USED * 3.11 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: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 12 conf 12 CSFs
|
|
N elec internal: 507 conf 708 CSFs
|
|
N-1 el internal: 744 conf 1692 CSFs
|
|
N-2 el internal: 570 conf 1688 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 2
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.75935818
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04
|
|
Number of N-2 electron functions: 144
|
|
Number of N-1 electron functions: 1692
|
|
|
|
Number of internal configurations: 288
|
|
Number of singly external configurations: 86290
|
|
Number of doubly external configurations: 1233440
|
|
Total number of contracted configurations: 1320018
|
|
Total number of uncontracted configurations: 15218830
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53199143
|
|
Zeroth-order valence energy: -8.26421544
|
|
Zeroth-order total energy: -88.73550838
|
|
First-order energy: -65.02384980
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.03681925 -0.01104578 -153.77040396 -0.01104578 -0.54726002 0.37D-01 0.12D+00 0.05
|
|
2 1 1 1.15778030 -0.59195858 -154.35131676 -0.58091280 0.00153143 0.21D-03 0.15D-03 0.12
|
|
3 1 1 1.15607195 -0.59220007 -154.35155825 -0.00024150 -0.00040530 0.24D-05 0.90D-06 0.19
|
|
4 1 1 1.15630992 -0.59227749 -154.35163567 -0.00007741 0.00002076 0.36D-07 0.17D-07 0.25
|
|
5 1 1 1.15630104 -0.59227490 -154.35163308 0.00000259 -0.00000402 0.80D-09 0.25D-09 0.32
|
|
6 1 1 1.15630262 -0.59227537 -154.35163355 -0.00000047 0.00000034 0.17D-10 0.72D-11 0.39
|
|
7 1 1 1.15630252 -0.59227534 -154.35163352 0.00000003 -0.00000006 0.45D-12 0.15D-12 0.45
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15630252 -0.54538459 -154.30474277
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00241696 0.00111492
|
|
Space S -0.08604431 0.03518676
|
|
Space P -0.45692332 0.12000084
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 11.1% 2.2%
|
|
P 0.0% 35.6% 28.9%
|
|
|
|
Initialization: 6.7%
|
|
Other: 13.3%
|
|
|
|
Total CPU: 0.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00111492 gnorms= 0.03518676 gnormp= 0.12000084 gnorm= 1.15630252
|
|
ecorri= -0.00241696 ecorrs= -0.08604431 ecorrp= -0.45692332 ecorr= -0.59227534
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222202220 0.9457597
|
|
222222/\2220 -0.2014834
|
|
22222/\02222 -0.1348136
|
|
222222022220 -0.1285991
|
|
22222/\22220 0.0941921
|
|
222220202222 -0.0917734
|
|
222222002222 -0.0802157
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
44 1.4 1.4 8.2 8.2 1 1 1 0.06327460
|
|
44 1.4 1.4 15.2 15.2 1 1 1 0.05020575
|
|
|
|
|
|
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 0.00111492 -0.00241695 0.58702583
|
|
Singles 0.03518676 -0.08604431 -0.18688435
|
|
Pairs 0.12000084 -0.45692332 -0.99241682
|
|
Total 1.15630252 -0.54538459 -0.59227534
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.75935818
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 153.96243306
|
|
One electron energy -395.98976621
|
|
Two electron energy 145.57743420
|
|
Virial quotient -1.00252789
|
|
Correlation energy -0.59227534
|
|
!RSPT2 STATE 1.1 Energy -154.351633521607
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74192018
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.88564950
|
|
|
|
!RSPT expec <1.1|H|1.1> -154.291106592342
|
|
|
|
Correlation energy -0.61486204
|
|
!RSPT3 STATE 1.1 Energy -154.374220223090
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 27.69 3.74 3.44 5.20 2.44 12.75 0.01
|
|
REAL TIME * 31.23 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 7 conf 8 CSFs
|
|
N elec internal: 471 conf 672 CSFs
|
|
N-1 el internal: 636 conf 1500 CSFs
|
|
N-2 el internal: 365 conf 1687 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 5 0 3 0 )
|
|
Number of active orbitals: 4 ( 0 3 0 1 )
|
|
Number of external orbitals: 260 ( 92 49 80 39 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -153.59506848
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01
|
|
Number of N-2 electron functions: 140
|
|
Number of N-1 electron functions: 1500
|
|
|
|
Number of internal configurations: 245
|
|
Number of singly external configurations: 77738
|
|
Number of doubly external configurations: 1195348
|
|
Total number of contracted configurations: 1273331
|
|
Total number of uncontracted configurations: 15270096
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 96.06069849
|
|
Core energy: -176.53199143
|
|
Zeroth-order valence energy: -8.32881775
|
|
Zeroth-order total energy: -88.80011069
|
|
First-order energy: -64.79495778
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 288159 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 246504 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 1.03889556 -0.01166867 -153.60673715 -0.01166867 -0.54704290 0.39D-01 0.12D+00 0.05
|
|
2 1 1 1.16023663 -0.59430861 -154.18937708 -0.58263994 0.00148781 0.20D-03 0.11D-03 0.11
|
|
3 1 1 1.15964156 -0.59476474 -154.18983322 -0.00045614 -0.00032520 0.16D-05 0.71D-06 0.17
|
|
4 1 1 1.15985300 -0.59483219 -154.18990067 -0.00006745 0.00001657 0.24D-07 0.72D-08 0.23
|
|
5 1 1 1.15985095 -0.59483161 -154.18990009 0.00000057 -0.00000259 0.36D-09 0.11D-09 0.29
|
|
6 1 1 1.15985209 -0.59483195 -154.18990043 -0.00000034 0.00000020 0.73D-11 0.23D-11 0.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.15985209 -0.54687633 -154.14194481
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00211427 0.00096954
|
|
Space S -0.08640407 0.03712473
|
|
Space P -0.45835798 0.12175781
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.0%
|
|
S 5.7% 5.7%
|
|
P 2.9% 28.6% 34.3%
|
|
|
|
Initialization: 8.6%
|
|
Other: 14.3%
|
|
|
|
Total CPU: 0.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00096954 gnorms= 0.03712473 gnormp= 0.12175781 gnorm= 1.15985209
|
|
ecorri= -0.00211427 ecorrs= -0.08640407 ecorrp= -0.45835798 ecorr= -0.59483195
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0222\ 0.8995360
|
|
2222220/222\ 0.3296523
|
|
22222/20222\ 0.2150305
|
|
2222202/222\ -0.1235197
|
|
22222//\222\ 0.0954544
|
|
222220/2222\ -0.0853032
|
|
22222/\/222\ 0.0560856
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00096954 -0.00211427 0.59023256
|
|
Singles 0.03712473 -0.08640404 -0.18796167
|
|
Pairs 0.12175781 -0.45835797 -0.99710284
|
|
Total 1.15985209 -0.54687628 -0.59483195
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -153.59506848
|
|
Nuclear energy 96.06069849
|
|
Kinetic energy 154.13624958
|
|
One electron energy -395.48022783
|
|
Two electron energy 145.22962891
|
|
Virial quotient -1.00034807
|
|
Correlation energy -0.59483195
|
|
!RSPT2 STATE 1.3 Energy -154.189900432492
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.73004522
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.85546833
|
|
|
|
!RSPT expec <1.3|H|1.3> -154.127804238551
|
|
|
|
Correlation energy -0.61789466
|
|
!RSPT3 STATE 1.3 Energy -154.212963135458
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 936.05 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 31.17 3.48 3.74 3.44 5.20 2.44 12.75 0.01
|
|
REAL TIME * 34.93 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -154.212963135458
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-154.21296314 -154.37422022 -154.21606522 -154.37501506 -153.59506848
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|