1260 lines
53 KiB
Plaintext
1260 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1198322/molpro.kGGubE1ORd/
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Global scratch directory : /state/partition1/1198322/molpro.kGGubE1ORd/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198322/molpro.kGGubE1ORd/
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id : irsamc
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Nodes nprocs
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compute-13-0.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= 0.01 sec
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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,1Au calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_au.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.21360282 0.75840215 0.00000000
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C -1.21360282 -0.75840215 0.00000000
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O 3.25581408 -0.26453186 0.00000000
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O -3.25581408 0.26453186 0.00000000
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H 0.96135276 2.81883243 0.00000000
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H -0.96135276 -2.81883243 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,4,0,4,0
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wf,30,1,0
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wf,30,2,0
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,1Au calculation
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64 bit serial version DATE: 07-Feb-22 TIME: 15:41:36
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 8000 MW
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Total memory per node: 8000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 8000.0 MW
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Permanent file 2 glyoxal_sa2cas12_avtz_au.wfu assigned. Implementation=df Size= 24.85 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 = 30.00000000
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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 = 0.00000000
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_HOMO = 7.10000000
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_EHOMO = -0.43490371
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_LUMO = 2.20000000
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_ELUMO = 0.04980614
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_ENERGC = -227.31087662
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_ENERGY = -227.32218537
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 101.97681114
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 30-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/GLYOXAL/molpro.xml
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_PGROUP = C2h
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_TIME = 14:13:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = 0.02886789
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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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.11 0.01
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REAL TIME * 0.32 SEC
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DISK USED * 36.33 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O 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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.213602820 0.758402150 0.000000000
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2 C 6.00 -1.213602820 -0.758402150 0.000000000
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3 O 8.00 3.255814080 -0.264531860 0.000000000
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4 O 8.00 -3.255814080 0.264531860 0.000000000
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5 H 1.00 0.961352760 2.818832430 0.000000000
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6 H 1.00 -0.961352760 -2.818832430 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824
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( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370)
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Bond angles
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1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591
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3-1-5 123.58582910 4-2-6 123.58582910
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 101.97681114
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Eigenvalues of metric
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1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02
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2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01
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3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02
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4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-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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645.399 MB (compressed) written to integral file ( 66.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.66 SEC, REAL TIME: 2.20 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.55 SEC
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FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 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 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 9.00 8.88 0.01
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REAL TIME * 11.57 SEC
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DISK USED * 1.67 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: 8 ( 4 0 4 0 )
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Number of active orbitals: 12 ( 4 2 4 2 )
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Number of external orbitals: 210 ( 68 37 68 37 )
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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: 42756 (156832 determinants, 627264 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 42336 (156800 determinants, 627264 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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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: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual )
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Total number of variables: 314900
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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 21 66 0 -226.79119177 -226.79119177 -0.00000000 0.00006049 0.00000000 0.00000002 0.64E-06 6.58
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.76E-08)
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Final energy: -226.79119177
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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 0.99816
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2.1 2.00000 0.00000 1 1 s 1.00033
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3.1 2.00000 0.00000 3 2 s 0.89276
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4.1 2.00000 0.00000 1 2 s -0.60381 1 1 py -0.41837 3 2 s 0.25969 5 1 s -0.70322
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5 3 s 0.39630
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5.1 1.00000 0.00000 1 2 s 0.53865 1 1 py -0.46630 3 1 px -0.67648
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6.1 1.00000 0.00000 1 1 px 0.70141 1 1 py 0.29565 3 1 py 0.53503
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7.1 1.00000 0.00000 1 1 px -0.36559 1 1 py -0.29543 3 1 px 0.48028 3 1 py 0.68678
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5 1 s -0.37433
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8.1 1.00000 0.00000 1 2 s -0.87624 1 1 px -1.11712 1 1 py 0.44824 3 2 s 0.63900
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3 4 s 0.51862 3 5 s 0.41656 3 1 px -1.00649 3 1 py 0.76199
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5 2 s -0.26112
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1.2 1.00000 0.00000 1 1 pz 0.57186 3 1 pz 0.66779
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2.2 1.00000 0.00000 1 1 pz 0.68350 3 1 pz -0.76532
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1.3 2.00000 0.00000 3 1 s 0.99830
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2.3 2.00000 0.00000 1 1 s 1.00004
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3.3 2.00000 0.00000 3 2 s 0.92213
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4.3 2.00000 0.00000 1 2 s 0.54948 1 1 py 0.51379 5 1 s 0.74147 5 3 s -0.36391
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5.3 1.00000 0.00000 1 2 s -0.47850 1 1 px -0.46211 1 1 py 0.30842 3 1 px 0.67581
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3 1 py -0.30595
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6.3 1.00000 0.00000 3 1 px 0.38042 3 1 py 0.84890
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7.3 1.00000 0.00000 1 2 s -0.95494 1 1 px 0.57403 1 1 py 0.83065 3 1 px -0.78140
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3 1 py -0.46746 5 3 s -0.28969
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8.3 1.00000 0.00000 1 2 s -0.57991 1 5 s -0.70781 1 1 px -1.28272 3 2 s 0.60043
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3 4 s 0.47371 3 5 s 0.56539 3 1 px -0.83116 3 1 py 0.92459
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3 3 py -0.33566
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1.4 1.00000 0.00000 1 1 pz 0.48404 3 1 pz 0.77313
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2.4 1.00000 0.00000 1 1 pz 1.05079 3 1 pz -0.90063
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 20 0.94502529
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2220 22 2200 00 -0.12751995
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2220 02 2200 20 -0.08892234
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2220 ab 2200 ba 0.07880824
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2220 ba 2200 ab 0.07880824
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2220 aa 2200 bb -0.07041205
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2220 bb 2200 aa -0.07041205
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2220 20 2200 02 -0.05716388
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2220 00 2200 22 -0.05590208
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Energy: -226.85405975
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CI Coefficients of symmetry 2
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=============================
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22b0 2a 2200 20 0.64322260
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22a0 2b 2200 20 -0.64322260
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2220 22 2b00 a0 0.13767560
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2220 22 2a00 b0 -0.13767560
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2220 20 2b00 2a 0.13087496
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2220 20 2a00 2b -0.13087496
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2b20 2a 2200 20 0.05154743
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2a20 2b 2200 20 -0.05154743
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Energy: -226.72832380
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.854059746799
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Nuclear energy 101.97681114
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Kinetic energy 226.74413168
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One electron energy -511.91229677
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Two electron energy 183.08142589
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Virial ratio 2.00048481
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -226.728323800032
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Nuclear energy 101.97681114
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Kinetic energy 226.87894325
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One electron energy -511.85744205
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Two electron energy 183.15230711
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Virial ratio 1.99933612
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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No non-zero expectation values
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMZ|1.2> 0.028867852847 au = 0.073369957438 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 -20.60576 3 1 s 0.99816
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2.1 2.00000 -11.31633 1 1 s 1.00033
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3.1 2.00000 -1.20294 3 2 s 0.89454
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4.1 2.00000 -0.82745 1 2 s -0.60503 1 1 py -0.41877 3 2 s 0.25349 5 1 s -0.70432
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5 3 s 0.39742
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5.1 1.98081 -0.92238 1 2 s 0.52610 1 1 px 0.26780 1 1 py -0.45271 3 1 px -0.68077
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6.1 1.98052 -0.76127 1 2 s -0.25844 1 1 px 0.68973 1 1 py 0.32109 3 1 py 0.52161
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7.1 1.54584 -0.36344 1 1 px -0.35969 1 1 py -0.28964 3 1 px 0.48568 3 1 py 0.68927
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5 1 s -0.37198
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8.1 0.02014 1.03193 1 2 s -0.87696 1 1 px -1.12031 1 1 py 0.44845 3 2 s 0.63813
|
|
3 4 s 0.51899 3 5 s 0.41633 3 1 px -1.00349 3 1 py 0.76073
|
|
5 2 s -0.26092
|
|
1.2 1.94626 -0.59169 1 1 pz 0.55033 3 1 pz 0.69127
|
|
2.2 0.56174 -0.02714 1 1 pz 0.70096 3 1 pz -0.74418
|
|
1.3 2.00000 -20.60575 3 1 s 0.99830
|
|
2.3 2.00000 -11.31573 1 1 s 1.00004
|
|
3.3 2.00000 -1.18850 3 2 s 0.92237
|
|
4.3 2.00000 -0.78693 1 2 s 0.54967 1 1 py 0.51386 5 1 s 0.74164 5 3 s -0.36395
|
|
5.3 1.97962 -0.94456 1 2 s -0.47348 1 1 px -0.46017 1 1 py 0.30666 3 1 px 0.67349
|
|
3 1 py -0.32208
|
|
6.3 1.94132 -0.50501 3 1 px 0.38019 3 1 py 0.83549
|
|
7.3 0.03081 0.64781 1 2 s -0.95851 1 1 px 0.55829 1 1 py 0.83156 3 1 px -0.79511
|
|
3 1 py -0.47101 5 3 s -0.29333
|
|
8.3 0.01973 0.98260 1 2 s -0.57240 1 5 s -0.70633 1 1 px -1.28984 3 2 s 0.59789
|
|
3 4 s 0.47356 3 5 s 0.56502 3 1 px -0.82007 3 1 py 0.92951
|
|
3 3 py -0.33792
|
|
1.4 1.91997 -0.53223 1 1 pz 0.44236 3 1 pz 0.80793
|
|
2.4 0.07323 0.32145 1 1 pz 1.06901 3 1 pz -0.86954
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2220 20 2200 20 0.93938701
|
|
2220 22 2200 00 -0.12742612
|
|
2220 02 2200 20 -0.08505054
|
|
2220 ab 2200 ba 0.07522137
|
|
2220 ba 2200 ab 0.07522137
|
|
2220 aa 2200 bb -0.07037680
|
|
2220 bb 2200 aa -0.07037680
|
|
2220 ab 2200 20 0.06650942
|
|
2220 ba 2200 20 -0.06650942
|
|
2220 20 2200 ab 0.05928777
|
|
2220 20 2200 ba -0.05928777
|
|
2220 00 2200 22 -0.05589359
|
|
2220 20 2200 02 -0.05394593
|
|
|
|
Energy: -226.85405975
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22b0 2a 2200 20 0.64578875
|
|
22a0 2b 2200 20 -0.64578875
|
|
2220 22 2b00 a0 0.13890335
|
|
2220 22 2a00 b0 -0.13890335
|
|
2220 20 2b00 2a 0.13167110
|
|
2220 20 2a00 2b -0.13167110
|
|
|
|
Energy: -226.72832380
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 19.35 10.35 8.88 0.01
|
|
REAL TIME * 22.84 SEC
|
|
DISK USED * 1.67 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85405975
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
|
|
|
|
Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 320031986
|
|
Total number of uncontracted configurations:38730269050
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62667615
|
|
Zeroth-order valence energy: -17.23733047
|
|
Zeroth-order total energy: -145.88719548
|
|
First-order energy: -80.96686426
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.83 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04668804 -0.01400641 -226.86806616 -0.01400641 -0.55423357 0.47D-01 0.73D-01 168.55
|
|
2 1 1 1.12222600 -0.59479747 -227.44885721 -0.58079105 -0.00041220 0.53D-03 0.34D-03 411.29
|
|
3 1 1 1.12378486 -0.59868617 -227.45274591 -0.00388870 -0.00262767 0.23D-04 0.52D-05 653.65
|
|
4 1 1 1.12410671 -0.59888153 -227.45294127 -0.00019536 -0.00000704 0.83D-06 0.32D-06 895.59
|
|
5 1 1 1.12418101 -0.59890799 -227.45296773 -0.00002646 -0.00007760 0.50D-07 0.12D-07 1137.06
|
|
6 1 1 1.12419163 -0.59891133 -227.45297108 -0.00000335 -0.00000117 0.29D-08 0.85D-09 1378.28
|
|
7 1 1 1.12419505 -0.59891241 -227.45297215 -0.00000107 -0.00000325 0.21D-09 0.49D-10 1619.11
|
|
8 1 1 1.12419556 -0.59891252 -227.45297227 -0.00000012 -0.00000010 0.15D-10 0.37D-11 1859.80
|
|
9 1 1 1.12419575 -0.59891257 -227.45297232 -0.00000005 -0.00000017 0.13D-11 0.26D-12 2100.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12419575 -0.56165385 -227.41571359
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00675368 0.00269565
|
|
Space S -0.17044633 0.04799231
|
|
Space P -0.38445384 0.07350778
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.6% 31.5%
|
|
P 0.2% 43.2% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2100.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00269565 gnorms= 0.04799231 gnormp= 0.07350778 gnorm= 1.12419575
|
|
ecorri= -0.00675368 ecorrs= -0.17044633 ecorrp= -0.38445384 ecorr= -0.59891257
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9393870
|
|
2222202222220000 -0.1274260
|
|
222220//222200\\ -0.1218963
|
|
222220/\22220020 0.0940585
|
|
2222200222220020 -0.0850507
|
|
22222020222200/\ 0.0838464
|
|
222220/\222200/\ -0.0800656
|
|
2222200022220022 -0.0558937
|
|
2222202022220002 -0.0539462
|
|
|
|
|
|
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 0.00269565 -0.00675367 0.58450914
|
|
Singles 0.04799231 -0.17044631 -0.36350661
|
|
Pairs 0.07350778 -0.38445383 -0.81991510
|
|
Total 1.12419575 -0.56165381 -0.59891257
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85405975
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.15040511
|
|
One electron energy -511.58393084
|
|
Two electron energy 182.15414739
|
|
Virial quotient -1.00133201
|
|
Correlation energy -0.59891257
|
|
!RSPT2 STATE 1.1 Energy -227.452972317081
|
|
|
|
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> -227.405833945646
|
|
|
|
Correlation energy -0.62030222
|
|
!RSPT3 STATE 1.1 Energy -227.474361964265
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 15196.05 15176.70 10.35 8.88 0.01
|
|
REAL TIME * 15303.01 SEC
|
|
DISK USED * 12.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14416 conf 42336 CSFs
|
|
N elec internal: 514416 conf 2312300 CSFs
|
|
N-1 el internal: 726688 conf 6044728 CSFs
|
|
N-2 el internal: 476705 conf 6750819 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.72832380
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6044728
|
|
|
|
Number of internal configurations: 577008
|
|
Number of singly external configurations: 317830704
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 319851344
|
|
Total number of uncontracted configurations:38711017144
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62667615
|
|
Zeroth-order valence energy: -16.64944917
|
|
Zeroth-order total energy: -145.29931419
|
|
First-order energy: -81.42900961
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.84 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9573779 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 1.06252473 -0.01875742 -226.74708122 -0.01875742 -0.57946214 0.63D-01 0.75D-01 167.09
|
|
2 1 1 1.14118393 -0.62723525 -227.35555905 -0.60847783 -0.00089456 0.77D-03 0.39D-03 409.65
|
|
3 1 1 1.14349233 -0.63194565 -227.36026945 -0.00471040 -0.00306717 0.34D-04 0.60D-05 651.77
|
|
4 1 1 1.14390200 -0.63218953 -227.36051333 -0.00024387 -0.00001603 0.14D-05 0.41D-06 893.50
|
|
5 1 1 1.14400913 -0.63222707 -227.36055087 -0.00003755 -0.00009659 0.94D-07 0.15D-07 1134.55
|
|
6 1 1 1.14402319 -0.63223151 -227.36055531 -0.00000443 -0.00000151 0.63D-08 0.12D-08 1375.86
|
|
7 1 1 1.14402843 -0.63223315 -227.36055695 -0.00000164 -0.00000437 0.54D-09 0.64D-10 1616.56
|
|
8 1 1 1.14402913 -0.63223331 -227.36055711 -0.00000016 -0.00000011 0.48D-10 0.55D-11 1857.44
|
|
9 1 1 1.14402944 -0.63223339 -227.36055719 -0.00000008 -0.00000025 0.48D-11 0.36D-12 2098.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14402944 -0.58902455 -227.31734835
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00785248 0.00369844
|
|
Space S -0.19550464 0.06515434
|
|
Space P -0.38566743 0.07517666
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.7% 31.5%
|
|
P 0.2% 43.1% 0.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2098.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00369844 gnorms= 0.06515434 gnormp= 0.07517666 gnorm= 1.14402944
|
|
ecorri= -0.00785248 ecorrs= -0.19550464 ecorrp= -0.38566743 ecorr= -0.63223339
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/02\22220020 0.9132832
|
|
22222022222/00\0 0.1964392
|
|
22222020222/002\ 0.1862108
|
|
222220//222\002\ -0.0807793
|
|
222/202\22220020 0.0694403
|
|
2222/02/222\\020 -0.0693328
|
|
2222/0/2222200\\ -0.0610402
|
|
2222/0\2222200/\ 0.0567405
|
|
222/20\222220020 0.0518985
|
|
222200202222/02\ 0.0510667
|
|
2222/02\22220002 -0.0500594
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00369844 -0.00785247 0.61537632
|
|
Singles 0.06515434 -0.19550461 -0.41969236
|
|
Pairs 0.07517666 -0.38566742 -0.82791735
|
|
Total 1.14402944 -0.58902450 -0.63223339
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.72832380
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.22206714
|
|
One electron energy -511.42344700
|
|
Two electron energy 182.08607868
|
|
Virial quotient -1.00060949
|
|
Correlation energy -0.63223339
|
|
!RSPT2 STATE 1.2 Energy -227.360557186551
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -227.286092768503
|
|
|
|
Correlation energy -0.63810413
|
|
!RSPT3 STATE 1.2 Energy -227.366427933834
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 30404.95 15208.90 15176.70 10.35 8.88 0.01
|
|
REAL TIME * 30613.30 SEC
|
|
DISK USED * 12.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
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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
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|
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Reference symmetry: 1 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
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|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
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|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
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|
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Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
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|
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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|
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Number of p-space configurations: 3
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|
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Reference wavefunction optimized for reference space (refopt=1)
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|
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State Reference Energy
|
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1 -226.85405975
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02
|
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Number of N-2 electron functions: 256
|
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Number of N-1 electron functions: 6047736
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|
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Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
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Number of doubly external configurations: 1443632
|
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Total number of contracted configurations: 320031986
|
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Total number of uncontracted configurations:38730269050
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|
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Weight factors for SA-density in H0: 1.000000
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|
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FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
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Nuclear energy: 101.97681114
|
|
Core energy: -230.62667615
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Zeroth-order valence energy: -11.84756780
|
|
Zeroth-order total energy: -140.49743282
|
|
First-order energy: -86.35662693
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|
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Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 40.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 words, CPU-time: 0.00 seconds.
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|
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04490393 -0.01347118 -226.86753093 -0.01347118 -0.55137049 0.45D-01 0.73D-01 167.98
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2 1 1 1.11994535 -0.59121028 -227.44527003 -0.57773910 -0.00043960 0.48D-03 0.33D-03 411.99
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|
3 1 1 1.12139934 -0.59495936 -227.44901911 -0.00374908 -0.00253965 0.20D-04 0.49D-05 654.20
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4 1 1 1.12171152 -0.59514640 -227.44920615 -0.00018704 -0.00000987 0.71D-06 0.30D-06 896.64
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5 1 1 1.12178013 -0.59517082 -227.44923057 -0.00002442 -0.00007308 0.41D-07 0.11D-07 1139.24
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|
6 1 1 1.12179021 -0.59517399 -227.44923373 -0.00000317 -0.00000132 0.22D-08 0.76D-09 1382.33
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|
7 1 1 1.12179329 -0.59517495 -227.44923470 -0.00000097 -0.00000298 0.15D-09 0.42D-10 1625.81
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8 1 1 1.12179376 -0.59517506 -227.44923481 -0.00000011 -0.00000011 0.10D-10 0.31D-11 1868.47
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|
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Energies without level shift correction:
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|
|
8 1 1 1.12179376 -0.55863693 -227.41269668
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|
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Energy contributions for state 1.1:
|
|
===================================
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Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00661390 0.00256224
|
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Space S -0.16841728 0.04620411
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Space P -0.38360575 0.07302741
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=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
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|
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I S P
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|
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I 5.0%
|
|
S 16.6% 31.1%
|
|
P 0.2% 42.7% 0.0%
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|
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Initialization: 2.5%
|
|
Other: 1.9%
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|
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Total CPU: 1868.5 seconds
|
|
=====================================
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gnormi= 1.00256224 gnorms= 0.04620411 gnormp= 0.07302741 gnorm= 1.12179376
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|
ecorri= -0.00661390 ecorrs= -0.16841728 ecorrp= -0.38360575 ecorr= -0.59517506
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|
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Reference coefficients greater than 0.0500000
|
|
=============================================
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|
2222202022220020 0.9393870
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2222202222220000 -0.1274260
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|
222220//222200\\ -0.1218963
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|
222220/\22220020 0.0940585
|
|
2222200222220020 -0.0850507
|
|
22222020222200/\ 0.0838464
|
|
222220/\222200/\ -0.0800656
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|
2222200022220022 -0.0558937
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2222202022220002 -0.0539462
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|
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RESULTS FOR STATE 1.1
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|
=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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|
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00256224 -0.00661388 0.58108186
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Singles 0.04620411 -0.16841715 -0.35886537
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Pairs 0.07302741 -0.38360568 -0.81739155
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Total 1.12179376 -0.55863670 -0.59517506
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -226.85405975
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.14169631
|
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One electron energy -511.57219581
|
|
Two electron energy 182.14614987
|
|
Virial quotient -1.00135395
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Correlation energy -0.59517506
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!RSPT2 STATE 1.1 Energy -227.449234809975
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Properties without orbital relaxation:
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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!RSPT expec <1.1|H|1.1> -227.407146180409
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Correlation energy -0.62044894
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!RSPT3 STATE 1.1 Energy -227.474508687554
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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|
1 20 541.67 500 700 610 900 950 970 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 1380
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|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
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2143
|
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MCSCF
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|
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 45650.79 15245.84 15208.90 15176.70 10.35 8.88 0.01
|
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REAL TIME * 45950.83 SEC
|
|
DISK USED * 12.54 GB
|
|
**********************************************************************************************************************************
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|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 2 Singlet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14416 conf 42336 CSFs
|
|
N elec internal: 514416 conf 2312300 CSFs
|
|
N-1 el internal: 726688 conf 6044728 CSFs
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|
N-2 el internal: 476705 conf 6750819 CSFs
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|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
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|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.72832380
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6044728
|
|
|
|
Number of internal configurations: 577008
|
|
Number of singly external configurations: 317830704
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 319851344
|
|
Total number of uncontracted configurations:38711017144
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62667615
|
|
Zeroth-order valence energy: -11.50654010
|
|
Zeroth-order total energy: -140.15640511
|
|
First-order energy: -86.57191869
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9573779 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 1.05420775 -0.01626233 -226.74458613 -0.01626233 -0.56866785 0.54D-01 0.73D-01 176.81
|
|
2 1 1 1.13062098 -0.61292204 -227.34124584 -0.59665971 -0.00077641 0.60D-03 0.35D-03 428.46
|
|
3 1 1 1.13243999 -0.61709991 -227.34542371 -0.00417788 -0.00276322 0.25D-04 0.51D-05 687.68
|
|
4 1 1 1.13279233 -0.61730770 -227.34563150 -0.00020779 -0.00001231 0.86D-06 0.32D-06 936.74
|
|
5 1 1 1.13287268 -0.61733600 -227.34565980 -0.00002830 -0.00008085 0.51D-07 0.11D-07 1182.88
|
|
6 1 1 1.13288362 -0.61733944 -227.34566324 -0.00000343 -0.00000119 0.28D-08 0.81D-09 1426.25
|
|
7 1 1 1.13288714 -0.61734054 -227.34566434 -0.00000110 -0.00000335 0.19D-09 0.42D-10 1669.78
|
|
8 1 1 1.13288762 -0.61734065 -227.34566445 -0.00000011 -0.00000009 0.13D-10 0.32D-11 1913.42
|
|
9 1 1 1.13288781 -0.61734070 -227.34566450 -0.00000004 -0.00000017 0.11D-11 0.20D-12 2157.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13288781 -0.57747435 -227.30579815
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00736602 0.00308172
|
|
Space S -0.18732035 0.05626308
|
|
Space P -0.38278799 0.07354301
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.6%
|
|
S 16.5% 31.1%
|
|
P 0.2% 43.5% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2157.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00308172 gnorms= 0.05626308 gnormp= 0.07354301 gnorm= 1.13288781
|
|
ecorri= -0.00736602 ecorrs= -0.18732035 ecorrp= -0.38278799 ecorr= -0.61734070
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/02\22220020 0.9132832
|
|
22222022222/00\0 0.1964392
|
|
22222020222/002\ 0.1862108
|
|
222220//222\002\ -0.0807793
|
|
222/202\22220020 0.0694403
|
|
2222/02/222\\020 -0.0693328
|
|
2222/0/2222200\\ -0.0610402
|
|
2222/0\2222200/\ 0.0567405
|
|
222/20\222220020 0.0518985
|
|
222200202222/02\ 0.0510667
|
|
2222/02\22220002 -0.0500594
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00308172 -0.00736601 0.60159159
|
|
Singles 0.05626308 -0.18732033 -0.40050425
|
|
Pairs 0.07354301 -0.38278798 -0.81842803
|
|
Total 1.13288781 -0.57747432 -0.61734070
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.72832380
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.22918963
|
|
One electron energy -511.45378753
|
|
Two electron energy 182.13131189
|
|
Virial quotient -1.00051259
|
|
Correlation energy -0.61734070
|
|
!RSPT2 STATE 1.2 Energy -227.345664495082
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -227.290798495525
|
|
|
|
Correlation energy -0.63722073
|
|
!RSPT3 STATE 1.2 Energy -227.365544532093
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 60946.69 15295.89 15245.84 15208.90 15176.70 10.35 8.88 0.01
|
|
REAL TIME * 61351.00 SEC
|
|
DISK USED * 12.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.365544532093
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.36554453 -227.47450869 -227.36642793 -227.47436196 -226.72832380
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|