1311 lines
54 KiB
Plaintext
1311 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1195997/molpro.ik4EdGRFyt/
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Global scratch directory : /state/partition1/1195997/molpro.ik4EdGRFyt/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195997/molpro.ik4EdGRFyt/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_au.wfu
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GEOMTYP=xyz
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GEOMETRY={
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8
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.0000000000 0.0000000000 1.2605433161
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C 0.0000000000 0.0000000000 -1.2605433161
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N 0.0000000000 1.1942113802 0.6613300177
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N 0.0000000000 -1.1942113802 0.6613300177
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N 0.0000000000 1.1942113802 -0.6613300177
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N 0.0000000000 -1.1942113802 -0.6613300177
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H 0.0000000000 0.0000000000 2.3381742738
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H 0.0000000000 0.0000000000 -2.3381742738}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,5,2,3,1
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closed,5,0,3,0,4,0,2,0
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wf,42,1,0
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wf,42,8,0
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,8,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,8,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1Au calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 22:38:57
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 tetra_sa2cas10_avtz_au.wfu assigned. Implementation=df Size= 19.59 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 3.70000000
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_EHOMO = -0.41619490
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_LUMO = 1.80000000
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.78931062 -294.62854816
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.85767471
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 15-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TETRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 16:23:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.07 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.58 SEC, REAL TIME: 9.07 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.66 SEC, REAL TIME: 3.33 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 922.65 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 25.03 24.90 0.01
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REAL TIME * 28.35 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=8
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Number of states: 1
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Number of CSFs: 610 (1792 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4690
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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 10 45 0 -294.70892939 -294.70892939 -0.00000000 0.00003399 0.00000000 0.00000002 0.16E-08 2.01
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.71E-08)
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Final energy: -294.70892939
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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 0.99931
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2.1 2.00000 0.00000 1 1 s 1.00031
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3.1 2.00000 0.00000 1 2 s 0.41137 3 2 s 0.75344
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4.1 2.00000 0.00000 1 2 s 0.61819 3 1 pz 0.63993 7 1 s 0.39273
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5.1 2.00000 0.00000 1 1 pz 0.62035 3 1 py 0.25617 3 1 pz -0.53014 7 1 s 0.71313
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7 3 s -0.36188
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6.1 1.00000 0.00000 3 2 s 0.49270 3 1 py 0.61861 3 1 pz 0.41246
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1.2 1.00000 0.00000 1 1 px 0.42452 3 1 px 0.70298
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2.2 1.00000 0.00000 1 1 px 0.86510 3 1 px -0.58268
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1.3 2.00000 0.00000 3 1 s 0.99933
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2.3 2.00000 0.00000 1 1 py 0.25615 3 2 s 0.87932 3 1 pz -0.25564
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3.3 2.00000 0.00000 1 1 py 0.50347 3 1 pz 0.82390
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4.3 1.00000 0.00000 3 2 s 0.25076 3 1 py 0.83425 3 1 pz 0.28964
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1.4 1.00000 0.00000 3 1 px 0.87849
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1.5 2.00000 0.00000 3 1 s 0.99926
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2.5 2.00000 0.00000 1 1 s 1.00073
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3.5 2.00000 0.00000 1 2 s 0.70162 3 2 s 0.60169 3 1 py -0.26513
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4.5 2.00000 0.00000 1 1 pz 0.66233 3 2 s -0.34762 7 1 s 0.78460 7 3 s -0.44475
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5.5 1.00000 0.00000 1 2 s -0.39106 3 2 s 0.60808 3 4 s 0.31870 3 5 s 0.58700
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3 1 pz 0.26024 3 1 py 0.68879
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1.6 1.00000 0.00000 1 1 px 0.69066 3 1 px 0.57196
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2.6 1.00000 0.00000 1 1 px -0.79016 3 1 px 1.05823
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1.7 2.00000 0.00000 3 1 s 0.99844
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2.7 2.00000 0.00000 1 1 py 0.50650 3 2 s 0.80442 3 1 pz 0.30448 3 3 pz -0.28177
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3.7 1.00000 0.00000 1 1 py -0.46245 3 2 s 0.39129 3 5 s 0.27842 3 1 py 0.88934
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1.8 1.00000 0.00000 3 1 px 1.13723
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CI Coefficients of symmetry 1
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=============================
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2 20 2 2 2 20 2 0 0.92140520
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2 20 2 0 2 20 2 2 -0.17160864
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2 22 2 2 2 00 2 0 -0.14101387
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2 2b 2 a 2 b0 2 a 0.11188747
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2 2a 2 b 2 a0 2 b 0.11188747
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2 2b 2 a 2 a0 2 b -0.08139017
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2 2a 2 b 2 b0 2 a -0.08139017
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2 b0 2 a 2 2b 2 a 0.07571894
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2 a0 2 b 2 2a 2 b 0.07571894
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2 ab 2 2 2 ba 2 0 -0.06600367
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2 ba 2 2 2 ab 2 0 -0.06600367
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2 b0 2 a 2 2a 2 b -0.05534887
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2 a0 2 b 2 2b 2 a -0.05534887
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Energy: -294.78931062
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CI Coefficients of symmetry 8
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=============================
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2 2a 2 2 2 20 b 0 -0.62041302
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2 2b 2 2 2 20 a 0 0.62041302
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2 2a 2 2 b a0 2 b -0.13565079
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2 2b 2 2 a b0 2 a -0.13565079
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2 2a 2 2 b b0 2 a 0.08053762
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2 2b 2 2 a a0 2 b 0.08053762
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2 2a 2 0 2 20 b 2 0.07990889
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2 2b 2 0 2 20 a 2 -0.07990889
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2 2b 2 2 2 aa b 0 0.07951959
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2 2a 2 2 2 bb a 0 0.07951959
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2 a0 2 2 2 20 b 2 0.07819183
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2 b0 2 2 2 20 a 2 -0.07819183
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2 2a b a 2 20 2 b -0.06299523
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2 2b a b 2 20 2 a -0.06299523
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2 20 2 a 2 2a b b -0.06200324
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2 20 2 b 2 2b a a -0.06200324
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2 2a 2 2 2 ab b 0 -0.06171043
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2 2b 2 2 2 ba a 0 -0.06171043
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2 22 2 a b 20 2 0 -0.05865817
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2 22 2 b a 20 2 0 0.05865817
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2 2a b b 2 20 2 a 0.05743050
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2 2b a a 2 20 2 b 0.05743050
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2 20 b 2 2 2a 2 0 -0.05524884
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2 20 a 2 2 2b 2 0 0.05524884
|
|
2 2b 2 2 b a0 2 a 0.05511318
|
|
2 2a 2 2 a b0 2 b 0.05511318
|
|
2 a2 2 2 2 20 b 0 -0.05425736
|
|
2 b2 2 2 2 20 a 0 0.05425736
|
|
2 2a 2 2 2 00 b 2 0.05202335
|
|
2 2b 2 2 2 00 a 2 -0.05202335
|
|
|
|
Energy: -294.62854816
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.789310617630
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.46397897
|
|
One electron energy -820.98221445
|
|
Two electron energy 313.33522913
|
|
Virial ratio 2.00110483
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -294.628548157265
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.24089249
|
|
One electron energy -820.78123361
|
|
Two electron energy 313.29501074
|
|
Virial ratio 2.00131748
|
|
|
|
!MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.65941 3 1 s 0.99931
|
|
2.1 2.00000 -11.31305 1 1 s 1.00031
|
|
3.1 2.00000 -1.43223 1 2 s 0.41137 3 2 s 0.75344
|
|
4.1 2.00000 -0.92398 1 2 s 0.61819 3 1 pz 0.63993 7 1 s 0.39273
|
|
5.1 2.00000 -0.62438 1 1 pz 0.62035 3 1 py 0.25617 3 1 pz -0.53014 7 1 s 0.71313
|
|
7 3 s -0.36188
|
|
6.1 1.99032 -0.66678 3 2 s 0.49270 3 1 py 0.61861 3 1 pz 0.41246
|
|
1.2 1.94224 -0.63738 1 1 px 0.42316 3 1 px 0.70389
|
|
2.2 0.54558 0.02096 1 1 px 0.86577 3 1 px -0.58157
|
|
1.3 2.00000 -15.65943 3 1 s 0.99933
|
|
2.3 2.00000 -1.32921 1 1 py 0.25615 3 2 s 0.87932 3 1 pz -0.25564
|
|
3.3 2.00000 -0.76525 1 1 py 0.50347 3 1 pz 0.82390
|
|
4.3 1.98300 -0.57563 3 2 s 0.25076 3 1 py 0.83425 3 1 pz 0.28964
|
|
1.4 1.88263 -0.49501 3 1 px 0.87849
|
|
1.5 2.00000 -15.65852 3 1 s 0.99926
|
|
2.5 2.00000 -11.31308 1 1 s 1.00073
|
|
3.5 2.00000 -1.18015 1 2 s 0.70162 3 2 s 0.60169 3 1 py -0.26513
|
|
4.5 2.00000 -0.68307 1 1 pz 0.66233 3 2 s -0.34762 7 1 s 0.78460 7 3 s -0.44475
|
|
5.5 1.95662 -0.51045 1 2 s -0.39106 3 2 s 0.60808 3 4 s 0.31870 3 5 s 0.58700
|
|
3 1 pz 0.26024 3 1 py 0.68879
|
|
1.6 1.87866 -0.42093 1 1 px 0.69712 3 1 px 0.56325
|
|
2.6 0.07514 0.30705 1 1 px -0.78446 3 1 px 1.06289
|
|
1.7 2.00000 -15.65852 3 1 s 0.99844
|
|
2.7 2.00000 -1.01789 1 1 py 0.50650 3 2 s 0.80442 3 1 pz 0.30448 3 3 pz -0.28177
|
|
3.7 1.55956 -0.35247 1 1 py -0.46245 3 2 s 0.39129 3 5 s 0.27842 3 1 py 0.88934
|
|
1.8 0.18625 0.02903 3 1 px 1.13723
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 2 2 20 2 0 0.92164638
|
|
2 20 2 0 2 20 2 2 -0.17150830
|
|
2 22 2 2 2 00 2 0 -0.14101387
|
|
2 2b 2 a 2 b0 2 a 0.11200787
|
|
2 2a 2 b 2 a0 2 b 0.11200787
|
|
2 2b 2 a 2 a0 2 b -0.08143158
|
|
2 2a 2 b 2 b0 2 a -0.08143158
|
|
2 b0 2 a 2 2b 2 a 0.07567199
|
|
2 a0 2 b 2 2a 2 b 0.07567199
|
|
2 ab 2 2 2 ba 2 0 -0.06633082
|
|
2 ba 2 2 2 ab 2 0 -0.06633082
|
|
2 b0 2 a 2 2a 2 b -0.05534702
|
|
2 a0 2 b 2 2b 2 a -0.05534702
|
|
|
|
Energy: -294.78931062
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2 2a 2 2 2 20 b 0 -0.62009256
|
|
2 2b 2 2 2 20 a 0 0.62009256
|
|
2 2a 2 2 b a0 2 b -0.13594392
|
|
2 2b 2 2 a b0 2 a -0.13594392
|
|
2 2a 2 2 b b0 2 a 0.08073471
|
|
2 2b 2 2 a a0 2 b 0.08073471
|
|
2 2a 2 0 2 20 b 2 0.07988188
|
|
2 2b 2 0 2 20 a 2 -0.07988188
|
|
2 2b 2 2 2 aa b 0 0.07956264
|
|
2 2a 2 2 2 bb a 0 0.07956264
|
|
2 a0 2 2 2 20 b 2 0.07820300
|
|
2 b0 2 2 2 20 a 2 -0.07820300
|
|
2 2a 2 2 2 ab b 0 -0.06714512
|
|
2 2b 2 2 2 ba a 0 -0.06714512
|
|
2 2a b a 2 20 2 b -0.06294811
|
|
2 2b a b 2 20 2 a -0.06294811
|
|
2 20 2 a 2 2a b b -0.06185717
|
|
2 20 2 b 2 2b a a -0.06185717
|
|
2 22 2 a b 20 2 0 -0.05862157
|
|
2 22 2 b a 20 2 0 0.05862157
|
|
2 2a b b 2 20 2 a 0.05739306
|
|
2 2b a a 2 20 2 b 0.05739306
|
|
2 2b 2 2 b a0 2 a 0.05520921
|
|
2 2a 2 2 a b0 2 b 0.05520921
|
|
2 20 b 2 2 2a 2 0 -0.05513592
|
|
2 20 a 2 2 2b 2 0 0.05513592
|
|
2 a2 2 2 2 20 b 0 -0.05355910
|
|
2 b2 2 2 2 20 a 0 0.05355910
|
|
2 2a 2 2 2 00 b 2 0.05201478
|
|
2 2b 2 2 2 00 a 2 -0.05201478
|
|
|
|
Energy: -294.62854816
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 28.41 3.38 24.90 0.01
|
|
REAL TIME * 32.14 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.18 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78931062
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.55D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34649747
|
|
Zeroth-order valence energy: -23.24496021
|
|
Zeroth-order total energy: -158.73378298
|
|
First-order energy: -136.05552764
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07555716 -0.02266715 -294.81197776 -0.02266715 -0.93162224 0.76D-01 0.17D+00 4.95
|
|
2 1 1 1.24374371 -1.00516010 -295.79447071 -0.98249295 0.00122125 0.19D-03 0.17D-03 13.71
|
|
3 1 1 1.24343911 -1.00598164 -295.79529226 -0.00082154 -0.00075587 0.27D-05 0.40D-06 22.50
|
|
4 1 1 1.24351267 -1.00601010 -295.79532072 -0.00002846 0.00000575 0.26D-07 0.80D-08 31.27
|
|
5 1 1 1.24351421 -1.00601063 -295.79532125 -0.00000053 -0.00000563 0.45D-09 0.70D-10 40.01
|
|
6 1 1 1.24351468 -1.00601077 -295.79532139 -0.00000014 0.00000002 0.77D-11 0.13D-11 48.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24351468 -0.93295637 -295.72226699
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00437674 0.00197652
|
|
Space S -0.19118659 0.07488402
|
|
Space P -0.73739304 0.16665414
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 16.1% 14.2%
|
|
P 0.2% 58.2% 0.5%
|
|
|
|
Initialization: 5.3%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 48.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197652 gnorms= 0.07488402 gnormp= 0.16665414 gnorm= 1.24351468
|
|
ecorri= -0.00437674 ecorrs= -0.19118659 ecorrp= -0.73739304 ecorr= -1.00601077
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9216464
|
|
22222/222\222/022\ 0.1934392
|
|
222220222022220222 -0.1715081
|
|
222222222222200220 -0.1410144
|
|
2222/0222\2222/22\ 0.1310192
|
|
2222/\2222222/\220 0.0856024
|
|
2222//2222222\\220 0.0815087
|
|
22222/222/222\022\ -0.0529593
|
|
2222/\222222220220 0.0516754
|
|
|
|
|
|
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 0.00197652 -0.00437674 0.99657178
|
|
Singles 0.07488402 -0.19118654 -0.41231455
|
|
Pairs 0.16665414 -0.73739301 -1.59026800
|
|
Total 1.24351468 -0.93295630 -1.00601077
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78931062
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.03550387
|
|
One electron energy -820.51613882
|
|
Two electron energy 311.86314272
|
|
Virial quotient -1.00257534
|
|
Correlation energy -1.00601077
|
|
!RSPT2 STATE 1.1 Energy -295.795321391272
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.603230607208
|
|
|
|
Correlation energy -1.01212143
|
|
!RSPT3 STATE 1.1 Energy -295.801432043712
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 571.60 543.18 3.38 24.90 0.01
|
|
REAL TIME * 580.77 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.62854816
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.58D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34649747
|
|
Zeroth-order valence energy: -22.56358815
|
|
Zeroth-order total energy: -158.05241092
|
|
First-order energy: -136.57613724
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.67 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.10502857 -0.03150857 -294.66005673 -0.03150857 -0.97136164 0.11D+00 0.17D+00 3.65
|
|
2 1 1 1.27571169 -1.05528979 -295.68383794 -1.02378122 0.00169508 0.36D-03 0.16D-03 12.56
|
|
3 1 1 1.27557227 -1.05635541 -295.68490357 -0.00106562 -0.00093735 0.51D-05 0.55D-06 21.47
|
|
4 1 1 1.27565572 -1.05638981 -295.68493797 -0.00003440 0.00001416 0.79D-07 0.11D-07 30.39
|
|
5 1 1 1.27566070 -1.05639143 -295.68493959 -0.00000163 -0.00000861 0.18D-08 0.13D-09 39.32
|
|
6 1 1 1.27566121 -1.05639159 -295.68493974 -0.00000015 0.00000022 0.50D-10 0.31D-11 48.25
|
|
7 1 1 1.27566131 -1.05639162 -295.68493978 -0.00000003 -0.00000012 0.17D-11 0.67D-13 57.15
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.27566131 -0.97369322 -295.60224138
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00539287 0.00316449
|
|
Space S -0.23368914 0.10389440
|
|
Space P -0.73461121 0.16860241
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.7%
|
|
S 16.3% 14.9%
|
|
P 0.3% 60.8% 0.5%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 57.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00316449 gnorms= 0.10389440 gnormp= 0.16860241 gnorm= 1.27566131
|
|
ecorri= -0.00539287 ecorrs= -0.23368914 ecorrp= -0.73461121 ecorr= -1.05639162
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202\0 0.8769435
|
|
22222/222222\/022\ 0.2166788
|
|
22222/22\/2222022\ 0.1203401
|
|
22222/2222222/\2\0 0.1162979
|
|
22222/2220222202\2 -0.1129712
|
|
2222/02222222202\2 -0.1105947
|
|
222220222/2222/2\\ 0.1071395
|
|
22222/222222/\022\ -0.0956249
|
|
22222/2222222\/2\0 0.0919809
|
|
2222//222\2222/2\\ 0.0913076
|
|
222222222/22\20220 0.0829029
|
|
22222022/22222\220 -0.0779746
|
|
2222/22222222202\0 0.0757445
|
|
22222/2222222002\2 -0.0735592
|
|
222/2\222/2222\220 0.0646454
|
|
22220/2222222202\2 -0.0644192
|
|
222/2022222222022\ -0.0611935
|
|
22222/2222222022\0 -0.0590534
|
|
2222/22222222\/2\0 0.0575603
|
|
222220222/22\20222 0.0517210
|
|
22222/222222\0/22\ -0.0515816
|
|
22222022/2222\0222 0.0514813
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00316449 -0.00539287 1.04468981
|
|
Singles 0.10389440 -0.23368914 -0.50707399
|
|
Pairs 0.16860241 -0.73461121 -1.59400744
|
|
Total 1.27566131 -0.97369322 -1.05639162
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.62854816
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.94288777
|
|
One electron energy -820.27199712
|
|
Two electron energy 311.72938264
|
|
Virial quotient -1.00251592
|
|
Correlation energy -1.05639162
|
|
!RSPT2 STATE 1.8 Energy -295.684939775441
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.439163475106
|
|
|
|
Correlation energy -1.03407061
|
|
!RSPT3 STATE 1.8 Energy -295.662618764902
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1105.75 534.15 543.18 3.38 24.90 0.01
|
|
REAL TIME * 1121.04 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78931062
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.55D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34649747
|
|
Zeroth-order valence energy: -15.89171159
|
|
Zeroth-order total energy: -151.38053436
|
|
First-order energy: -143.40877626
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.78 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07036428 -0.02110928 -294.81041990 -0.02110928 -0.92468804 0.70D-01 0.17D+00 3.89
|
|
2 1 1 1.23760938 -0.99648655 -295.78579717 -0.97537727 0.00113564 0.15D-03 0.15D-03 12.85
|
|
3 1 1 1.23727921 -0.99722136 -295.78653197 -0.00073480 -0.00068861 0.20D-05 0.33D-06 21.85
|
|
4 1 1 1.23734619 -0.99724676 -295.78655738 -0.00002541 0.00000451 0.16D-07 0.61D-08 30.85
|
|
5 1 1 1.23734718 -0.99724711 -295.78655773 -0.00000035 -0.00000470 0.25D-09 0.48D-10 39.81
|
|
6 1 1 1.23734755 -0.99724722 -295.78655784 -0.00000011 0.00000001 0.35D-11 0.79D-12 48.78
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23734755 -0.92604296 -295.71535357
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00423942 0.00183795
|
|
Space S -0.18591021 0.06980144
|
|
Space P -0.73589333 0.16570816
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.5%
|
|
S 16.6% 14.7%
|
|
P 0.3% 59.3% 0.5%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00183795 gnorms= 0.06980144 gnormp= 0.16570816 gnorm= 1.23734755
|
|
ecorri= -0.00423942 ecorrs= -0.18591021 ecorrp= -0.73589333 ecorr= -0.99724722
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9216464
|
|
22222/222\222/022\ 0.1934392
|
|
222220222022220222 -0.1715081
|
|
222222222222200220 -0.1410144
|
|
2222/0222\2222/22\ 0.1310192
|
|
2222/\2222222/\220 0.0856024
|
|
2222//2222222\\220 0.0815087
|
|
22222/222/222\022\ -0.0529593
|
|
2222/\222222220220 0.0516754
|
|
|
|
|
|
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 0.00183795 -0.00423942 0.98811639
|
|
Singles 0.06980144 -0.18591018 -0.40040998
|
|
Pairs 0.16570816 -0.73589331 -1.58495363
|
|
Total 1.23734755 -0.92604290 -0.99724722
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78931062
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.03673914
|
|
One electron energy -820.52229456
|
|
Two electron energy 311.87806201
|
|
Virial quotient -1.00254144
|
|
Correlation energy -0.99724722
|
|
!RSPT2 STATE 1.1 Energy -295.786557839603
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -295.607560246458
|
|
|
|
Correlation energy -1.01245915
|
|
!RSPT3 STATE 1.1 Energy -295.801769770971
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1644.64 538.89 534.15 543.18 3.38 24.90 0.01
|
|
REAL TIME * 1665.45 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 8 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.62854816
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.58D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11048
|
|
Number of singly external configurations: 13303514
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15135352
|
|
Total number of uncontracted configurations: 2002837111
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34649747
|
|
Zeroth-order valence energy: -15.48725680
|
|
Zeroth-order total energy: -150.97607957
|
|
First-order energy: -143.65246859
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286285 words, CPU-Time: 0.79 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08792016 -0.02637605 -294.65492420 -0.02637605 -0.95107744 0.88D-01 0.17D+00 3.98
|
|
2 1 1 1.25512403 -1.02879436 -295.65734252 -1.00241832 0.00143187 0.23D-03 0.13D-03 12.94
|
|
3 1 1 1.25480249 -1.02959667 -295.65814483 -0.00080231 -0.00075545 0.26D-05 0.35D-06 21.88
|
|
4 1 1 1.25487434 -1.02962435 -295.65817251 -0.00002768 0.00000812 0.28D-07 0.54D-08 30.82
|
|
5 1 1 1.25487599 -1.02962491 -295.65817307 -0.00000056 -0.00000559 0.47D-09 0.49D-10 39.78
|
|
6 1 1 1.25487637 -1.02962503 -295.65817318 -0.00000011 0.00000008 0.89D-11 0.79D-12 48.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25487637 -0.95316212 -295.58171027
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00481766 0.00240515
|
|
Space S -0.21897287 0.08717265
|
|
Space P -0.72937158 0.16529856
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 16.6% 14.7%
|
|
P 0.3% 59.3% 0.4%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00240515 gnorms= 0.08717265 gnormp= 0.16529856 gnorm= 1.25487637
|
|
ecorri= -0.00481766 ecorrs= -0.21897287 ecorrp= -0.72937158 ecorr= -1.02962503
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2222222202\0 0.8769435
|
|
22222/222222\/022\ 0.2166788
|
|
22222/22\/2222022\ 0.1203401
|
|
22222/2222222/\2\0 0.1162979
|
|
22222/2220222202\2 -0.1129712
|
|
2222/02222222202\2 -0.1105947
|
|
222220222/2222/2\\ 0.1071395
|
|
22222/222222/\022\ -0.0956249
|
|
22222/2222222\/2\0 0.0919809
|
|
2222//222\2222/2\\ 0.0913076
|
|
222222222/22\20220 0.0829029
|
|
22222022/22222\220 -0.0779746
|
|
2222/22222222202\0 0.0757445
|
|
22222/2222222002\2 -0.0735592
|
|
222/2\222/2222\220 0.0646454
|
|
22220/2222222202\2 -0.0644192
|
|
222/2022222222022\ -0.0611935
|
|
22222/2222222022\0 -0.0590534
|
|
2222/22222222\/2\0 0.0575603
|
|
222220222/22\20222 0.0517210
|
|
22222/222222\0/22\ -0.0515816
|
|
22222022/2222\0222 0.0514813
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00240515 -0.00481766 1.01921667
|
|
Singles 0.08717265 -0.21897281 -0.47307780
|
|
Pairs 0.16529856 -0.72937157 -1.57576390
|
|
Total 1.25487637 -0.95316204 -1.02962503
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.62854816
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.92946003
|
|
One electron energy -820.30840463
|
|
Two electron energy 311.79255674
|
|
Virial quotient -1.00247080
|
|
Correlation energy -1.02962503
|
|
!RSPT2 STATE 1.8 Energy -295.658173183055
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -295.452940988698
|
|
|
|
Correlation energy -1.03451106
|
|
!RSPT3 STATE 1.8 Energy -295.663059213902
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2176.50 531.86 538.89 534.15 543.18 3.38 24.90 0.01
|
|
REAL TIME * 2202.83 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.663059213902
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.66305921 -295.80176977 -295.66261876 -295.80143204 -294.62854816
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|