1297 lines
53 KiB
Plaintext
1297 lines
53 KiB
Plaintext
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Working directory : /state/partition2/1196082/molpro.AO8I7tu1Y7/
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Global scratch directory : /state/partition2/1196082/molpro.AO8I7tu1Y7/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196082/molpro.AO8I7tu1Y7/
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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(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation
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memory,2000,m
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file,2,tetra_sa2cas6_avtz_b2u.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,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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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,42,3,0}
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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 * tetrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation
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64 bit serial version DATE: 23-Jan-22 TIME: 21:54:52
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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_sa2cas6_avtz_b2u.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) = -294.78751184 -294.60247831
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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 = -0.53547804
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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 0.02
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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: 7.52 SEC, REAL TIME: 9.06 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.78 SEC, REAL TIME: 3.44 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 * 25.13 25.01 0.02
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REAL TIME * 28.59 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: 18 ( 6 0 4 0 5 0 3 0 )
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Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 52 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 40 (96 determinants, 400 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: 1060 ( 0 closed/active, 896 closed/virtual, 0 active/active, 164 active/virtual )
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Total number of variables: 1260
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 4 0 -294.69499507 -294.69499507 0.00000000 0.00000003 0.00000001 0.00000000 0.26E-07 1.71
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-08)
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Final energy: -294.69499507
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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 0.99922
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2.1 2.00000 0.00000 1 1 s 1.00026
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3.1 2.00000 0.00000 1 2 s 0.40059 3 2 s 0.77557
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4.1 2.00000 0.00000 1 2 s 0.66426 3 2 s -0.30193 3 1 py -0.34223 3 1 pz 0.51239
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7 1 s 0.35283
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5.1 2.00000 0.00000 1 1 pz 0.53989 3 2 s 0.25100 3 1 py 0.55603 7 1 s 0.50250
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7 3 s -0.28173
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6.1 2.00000 0.00000 1 1 pz -0.36504 3 2 s 0.27878 3 1 pz 0.76105 7 1 s -0.55892
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7 3 s 0.27099
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1.2 1.00000 0.00000 1 1 px 0.45700 3 1 px 0.67340
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2.2 1.00000 0.00000 1 1 px 0.87800 3 1 px -0.67278
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1.3 2.00000 0.00000 3 1 s 0.99928
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2.3 2.00000 0.00000 3 2 s 0.89065
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3.3 2.00000 0.00000 1 1 py 0.57456 3 1 py -0.44920 3 1 pz 0.68419
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4.3 2.00000 0.00000 3 1 py 0.73931 3 1 pz 0.53757
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1.4 1.00000 0.00000 3 1 px 0.87620
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1.5 2.00000 0.00000 3 1 s 0.99919
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2.5 2.00000 0.00000 1 1 s 1.00068
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3.5 2.00000 0.00000 1 2 s 0.69401 3 2 s 0.61711
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4.5 2.00000 0.00000 1 2 s 0.27843 1 1 pz 0.64369 3 2 s -0.39773 7 1 s 0.78416
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7 3 s -0.44502
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5.5 2.00000 0.00000 1 2 s -0.39370 1 1 pz 0.29649 3 2 s 0.55253 3 4 s 0.32304
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3 5 s 0.60548 3 1 py 0.70884
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1.6 1.00000 0.00000 1 1 px 0.71805 3 1 px 0.53999
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2.6 1.00000 0.00000 1 1 px -0.73995 3 1 px 1.08437
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1.7 2.00000 0.00000 3 1 s 0.99834
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2.7 2.00000 0.00000 1 1 py 0.51150 3 2 s 0.80250 3 1 pz 0.29973 3 3 pz -0.28308
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3.7 2.00000 0.00000 1 1 py -0.47984 3 2 s 0.38241 3 5 s 0.34500 3 1 py 0.87681
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1.8 1.00000 0.00000 3 1 px 1.05850
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CI Coefficients of symmetry 1
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=============================
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20 2 20 0 0.92287139
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20 0 20 2 -0.17900496
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22 2 00 0 -0.13985382
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2a b a0 b 0.11499386
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2b a b0 a 0.11499386
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2a b b0 a -0.08217411
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2b a a0 b -0.08217411
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a0 b 2a b 0.07711558
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b0 a 2b a 0.07711558
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ab 2 ba 0 -0.06735894
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ba 2 ab 0 -0.06735894
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b0 a 2a b -0.05591290
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a0 b 2b a -0.05591290
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20 2 00 2 -0.05590515
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Energy: -294.78751184
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CI Coefficients of symmetry 3
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=============================
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20 2 b0 a -0.51432254
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20 2 a0 b 0.51432254
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2b a 20 0 -0.34175981
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2a b 20 0 0.34175981
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b0 a 20 2 0.13919674
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a0 b 20 2 -0.13919674
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20 2 0a b -0.12313809
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20 2 0b a 0.12313809
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bb 2 a0 a 0.11753915
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aa 2 b0 b 0.11753915
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20 0 2a b 0.10717624
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20 0 2b a -0.10717624
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ab 2 b0 a -0.10151533
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ba 2 a0 b -0.10151533
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2b a ba 0 0.09981323
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2a b ab 0 0.09981323
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b2 a 20 0 -0.09343741
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a2 b 20 0 0.09343741
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2a a bb 0 -0.08961918
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2b b aa 0 -0.08961918
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20 0 a2 b -0.06098541
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20 0 b2 a 0.06098541
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02 2 a0 b -0.05992296
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02 2 b0 a 0.05992296
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0b a 20 2 0.05933371
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0a b 20 2 -0.05933371
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Energy: -294.60247831
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Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.787511836103
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.33870999
|
|
One electron energy -820.97295317
|
|
Two electron energy 313.32776663
|
|
Virial ratio 2.00152478
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -294.602478309770
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.94540931
|
|
One electron energy -820.94502037
|
|
Two electron energy 313.48486736
|
|
Virial ratio 1.99883731
|
|
|
|
!MCSCF STATE 1.3 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
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.535478093293 au = -1.360960412351 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.64234 3 1 s 0.99922
|
|
2.1 2.00000 -11.32597 1 1 s 1.00026
|
|
3.1 2.00000 -1.43361 1 2 s 0.40059 3 2 s 0.77557
|
|
4.1 2.00000 -0.95422 1 2 s 0.66426 3 2 s -0.30193 3 1 py -0.34223 3 1 pz 0.51239
|
|
7 1 s 0.35283
|
|
5.1 2.00000 -0.74591 1 1 pz 0.53989 3 2 s 0.25100 3 1 py 0.55603 7 1 s 0.50250
|
|
7 3 s -0.28173
|
|
6.1 2.00000 -0.52000 1 1 pz -0.36504 3 2 s 0.27878 3 1 pz 0.76105 7 1 s -0.55892
|
|
7 3 s 0.27099
|
|
1.2 1.89697 -0.61573 1 1 px 0.44099 3 1 px 0.68550
|
|
2.2 0.25292 0.07754 1 1 px 0.88615 3 1 px -0.66044
|
|
1.3 2.00000 -15.64238 3 1 s 0.99928
|
|
2.3 2.00000 -1.32925 3 2 s 0.89065
|
|
3.3 2.00000 -0.78371 1 1 py 0.57456 3 1 py -0.44920 3 1 pz 0.68419
|
|
4.3 2.00000 -0.55733 3 1 py 0.73931 3 1 pz 0.53757
|
|
1.4 1.72231 -0.45779 3 1 px 0.87620
|
|
1.5 2.00000 -15.64152 3 1 s 0.99919
|
|
2.5 2.00000 -11.32600 1 1 s 1.00068
|
|
3.5 2.00000 -1.18299 1 2 s 0.69401 3 2 s 0.61711
|
|
4.5 2.00000 -0.69480 1 2 s 0.27843 1 1 pz 0.64369 3 2 s -0.39773 7 1 s 0.78416
|
|
7 3 s -0.44502
|
|
5.5 2.00000 -0.52629 1 2 s -0.39370 1 1 pz 0.29649 3 2 s 0.55253 3 4 s 0.32304
|
|
3 5 s 0.60548 3 1 py 0.70884
|
|
1.6 1.58304 -0.38269 1 1 px 0.70689 3 1 px 0.55616
|
|
2.6 0.09156 0.31388 1 1 px -0.75062 3 1 px 1.07617
|
|
1.7 2.00000 -15.64154 3 1 s 0.99834
|
|
2.7 2.00000 -1.01985 1 1 py 0.51150 3 2 s 0.80250 3 1 pz 0.29973 3 3 pz -0.28308
|
|
3.7 2.00000 -0.41120 1 1 py -0.47984 3 2 s 0.38241 3 5 s 0.34500 3 1 py 0.87681
|
|
1.8 0.45320 -0.00728 3 1 px 1.05850
|
|
|
|
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
|
|
=============================
|
|
|
|
20 2 20 0 0.92362434
|
|
20 0 20 2 -0.17899660
|
|
22 2 00 0 -0.13985382
|
|
2a b a0 b 0.11502207
|
|
2b a b0 a 0.11502207
|
|
2a b b0 a -0.08219247
|
|
2b a a0 b -0.08219247
|
|
b0 a 2b a 0.07713607
|
|
a0 b 2a b 0.07713607
|
|
ab 2 ba 0 -0.06780537
|
|
ba 2 ab 0 -0.06780537
|
|
20 2 00 2 -0.05623753
|
|
a0 b 2b a -0.05593221
|
|
b0 a 2a b -0.05593221
|
|
|
|
Energy: -294.78751184
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
20 2 a0 b 0.51068240
|
|
20 2 b0 a -0.51068240
|
|
2b a 20 0 -0.34496184
|
|
2a b 20 0 0.34496184
|
|
b0 a 20 2 0.13882364
|
|
a0 b 20 2 -0.13882364
|
|
20 2 0a b -0.13077324
|
|
20 2 0b a 0.13077324
|
|
aa 2 b0 b 0.11713480
|
|
bb 2 a0 a 0.11713480
|
|
ba 2 a0 b -0.11167079
|
|
ab 2 b0 a -0.11167079
|
|
20 0 2a b 0.10761849
|
|
20 0 2b a -0.10761849
|
|
2b a ba 0 0.09427474
|
|
2a b ab 0 0.09427474
|
|
2a a bb 0 -0.09001215
|
|
2b b aa 0 -0.09001215
|
|
b2 a 20 0 -0.08740935
|
|
a2 b 20 0 0.08740935
|
|
0a b 20 2 -0.06220374
|
|
0b a 20 2 0.06220374
|
|
20 0 b2 a 0.05908968
|
|
20 0 a2 b -0.05908968
|
|
02 2 a0 b -0.05792611
|
|
02 2 b0 a 0.05792611
|
|
|
|
Energy: -294.60247831
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.18 3.04 25.01 0.02
|
|
REAL TIME * 31.99 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: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78751184
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1074516
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2899202
|
|
Total number of uncontracted configurations: 133147590
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34705184
|
|
Zeroth-order valence energy: -23.24168748
|
|
Zeroth-order total energy: -158.73106462
|
|
First-order energy: -136.05644722
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.07404054 -0.02221216 -294.80972400 -0.02221216 -0.92816531 0.74D-01 0.17D+00 2.21
|
|
2 1 1 1.24390665 -1.00531603 -295.79282787 -0.98310387 0.00112358 0.56D-04 0.14D-03 3.06
|
|
3 1 1 1.24359872 -1.00578718 -295.79329901 -0.00047114 -0.00043428 0.69D-06 0.14D-06 3.92
|
|
4 1 1 1.24363823 -1.00580091 -295.79331274 -0.00001373 0.00000395 0.10D-08 0.21D-08 4.76
|
|
5 1 1 1.24363783 -1.00580077 -295.79331260 0.00000014 -0.00000143 0.16D-10 0.44D-11 5.62
|
|
6 1 1 1.24363797 -1.00580080 -295.79331264 -0.00000004 0.00000001 0.51D-13 0.65D-13 6.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24363797 -0.93270941 -295.72022125
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00692554 0.00351138
|
|
Space S -0.18689009 0.07314385
|
|
Space P -0.73889379 0.16698275
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.3%
|
|
S 14.7% 8.2%
|
|
P 0.3% 37.2% 2.8%
|
|
|
|
Initialization: 26.0%
|
|
Other: 4.5%
|
|
|
|
Total CPU: 6.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00351138 gnorms= 0.07314385 gnormp= 0.16698275 gnorm= 1.24363797
|
|
ecorri= -0.00692554 ecorrs= -0.18689009 ecorrp= -0.73889379 ecorr= -1.00580080
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9236243
|
|
22222/222\222/022\ 0.1972148
|
|
222220222022220222 -0.1789965
|
|
222222222222200220 -0.1398536
|
|
2222/0222\2222/22\ 0.1330685
|
|
2222/\2222222/\220 0.0875990
|
|
2222//2222222\\220 0.0831586
|
|
22222/222/222\022\ -0.0568622
|
|
222220222222200222 -0.0562370
|
|
|
|
|
|
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 0.00351138 -0.00692553 0.99086428
|
|
Singles 0.07314385 -0.18689008 -0.40307130
|
|
Pairs 0.16698275 -0.73889378 -1.59359378
|
|
Total 1.24363797 -0.93270939 -1.00580080
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78751184
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.99219277
|
|
One electron energy -820.50849467
|
|
Two electron energy 311.85750732
|
|
Virial quotient -1.00271573
|
|
Correlation energy -1.00580080
|
|
!RSPT2 STATE 1.1 Energy -295.793312639370
|
|
|
|
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> -295.601976081890
|
|
|
|
Correlation energy -1.01289866
|
|
!RSPT3 STATE 1.1 Energy -295.800410495143
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 75.48 47.30 3.04 25.01 0.02
|
|
REAL TIME * 80.26 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 32 conf 40 CSFs
|
|
N elec internal: 8595 conf 17737 CSFs
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.60247831
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 36330
|
|
|
|
Number of internal configurations: 3780
|
|
Number of singly external configurations: 1042306
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2866876
|
|
Total number of uncontracted configurations: 128458813
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34705184
|
|
Zeroth-order valence energy: -22.48604665
|
|
Zeroth-order total energy: -157.97542378
|
|
First-order energy: -136.62705453
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 456595 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 1.08221895 -0.02466569 -294.62714400 -0.02466569 -0.93217459 0.82D-01 0.17D+00 0.68
|
|
2 1 1 1.25752196 -1.01251970 -295.61499801 -0.98785401 0.00106246 0.93D-04 0.13D-03 1.53
|
|
3 1 1 1.25710146 -1.01294538 -295.61542369 -0.00042569 -0.00038461 0.11D-05 0.24D-06 2.35
|
|
4 1 1 1.25716489 -1.01296666 -295.61544497 -0.00002128 0.00000506 0.38D-08 0.42D-08 3.17
|
|
5 1 1 1.25716528 -1.01296679 -295.61544510 -0.00000013 -0.00000166 0.77D-10 0.19D-10 3.98
|
|
6 1 1 1.25716561 -1.01296689 -295.61544520 -0.00000010 0.00000003 0.50D-12 0.39D-12 4.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25716561 -0.93581721 -295.53829552
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00637184 0.00367508
|
|
Space S -0.17847584 0.08115538
|
|
Space P -0.75096952 0.17233515
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 19.5% 10.4%
|
|
P 0.4% 48.4% 4.0%
|
|
|
|
Initialization: 3.5%
|
|
Other: 5.6%
|
|
|
|
Total CPU: 4.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00367508 gnorms= 0.08115538 gnormp= 0.17233515 gnorm= 1.25716561
|
|
ecorri= -0.00637184 ecorrs= -0.17847584 ecorrp= -0.75096952 ecorr= -1.01296689
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222/022\ 0.7222140
|
|
22222/222\22220220 0.4878497
|
|
2222//2222222\022\ 0.2028833
|
|
2222/0222\22220222 -0.1963262
|
|
22222022222220/22\ -0.1849415
|
|
22222/222/222\\220 -0.1559056
|
|
22222022202222/22\ 0.1521954
|
|
2222/2222\22220220 0.1236155
|
|
2222/\2222222/022\ 0.1062068
|
|
22222/222\222/\220 0.0985371
|
|
22220/222\22220222 -0.0879693
|
|
2222202220222/222\ -0.0835654
|
|
2222022222222/022\ -0.0819201
|
|
22222/222\22202220 -0.0693146
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00367508 -0.00637184 0.99917258
|
|
Singles 0.08115538 -0.17847584 -0.38637913
|
|
Pairs 0.17233515 -0.75096951 -1.62576035
|
|
Total 1.25716561 -0.93581719 -1.01296689
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.60247831
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.49460508
|
|
One electron energy -820.38500591
|
|
Two electron energy 311.91188600
|
|
Virial quotient -1.00040894
|
|
Correlation energy -1.01296689
|
|
!RSPT2 STATE 1.3 Energy -295.615445199867
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -295.402458979082
|
|
|
|
Correlation energy -1.00570818
|
|
!RSPT3 STATE 1.3 Energy -295.608186486951
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 120.92 45.44 47.30 3.04 25.01 0.02
|
|
REAL TIME * 126.53 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: 42 conf 52 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11022 conf 37530 CSFs
|
|
N-2 el internal: 4782 conf 22746 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.78751184
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 37530
|
|
|
|
Number of internal configurations: 3896
|
|
Number of singly external configurations: 1074516
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2899202
|
|
Total number of uncontracted configurations: 133147590
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34705184
|
|
Zeroth-order valence energy: -15.88582560
|
|
Zeroth-order total energy: -151.37520273
|
|
First-order energy: -143.41230910
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.06917292 -0.02075188 -294.80826371 -0.02075188 -0.92161234 0.69D-01 0.17D+00 0.73
|
|
2 1 1 1.23794384 -0.99688996 -295.78440180 -0.97613809 0.00107713 0.50D-04 0.12D-03 1.58
|
|
3 1 1 1.23764115 -0.99732303 -295.78483487 -0.00043307 -0.00040339 0.57D-06 0.12D-06 2.44
|
|
4 1 1 1.23767827 -0.99733584 -295.78484767 -0.00001280 0.00000355 0.84D-09 0.17D-08 3.31
|
|
5 1 1 1.23767784 -0.99733569 -295.78484753 0.00000015 -0.00000126 0.12D-10 0.37D-11 4.18
|
|
6 1 1 1.23767797 -0.99733572 -295.78484756 -0.00000003 0.00000001 0.39D-13 0.48D-13 5.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23767797 -0.92603233 -295.71354417
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00667813 0.00322114
|
|
Space S -0.18189908 0.06835427
|
|
Space P -0.73745513 0.16610256
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.4%
|
|
S 19.9% 10.2%
|
|
P 0.4% 48.8% 3.6%
|
|
|
|
Initialization: 3.6%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 5.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00322114 gnorms= 0.06835427 gnormp= 0.16610256 gnorm= 1.23767797
|
|
ecorri= -0.00667813 ecorrs= -0.18189908 ecorrp= -0.73745513 ecorr= -0.99733572
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9236243
|
|
22222/222\222/022\ 0.1972148
|
|
222220222022220222 -0.1789965
|
|
222222222222200220 -0.1398536
|
|
2222/0222\2222/22\ 0.1330685
|
|
2222/\2222222/\220 0.0875990
|
|
2222//2222222\\220 0.0831586
|
|
22222/222/222\022\ -0.0568622
|
|
222220222222200222 -0.0562370
|
|
|
|
|
|
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 0.00322114 -0.00667813 0.98295103
|
|
Singles 0.06835427 -0.18189908 -0.39181018
|
|
Pairs 0.16610256 -0.73745511 -1.58847658
|
|
Total 1.23767797 -0.92603232 -0.99733572
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78751184
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.98607409
|
|
One electron energy -820.51571941
|
|
Two electron energy 311.87319714
|
|
Virial quotient -1.00270783
|
|
Correlation energy -0.99733572
|
|
!RSPT2 STATE 1.1 Energy -295.784847558355
|
|
|
|
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> -295.606197639510
|
|
|
|
Correlation energy -1.01326938
|
|
!RSPT3 STATE 1.1 Energy -295.800781212349
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 166.78 45.86 45.44 47.30 3.04 25.01 0.02
|
|
REAL TIME * 173.26 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 32 conf 40 CSFs
|
|
N elec internal: 8595 conf 17737 CSFs
|
|
N-1 el internal: 9906 conf 36330 CSFs
|
|
N-2 el internal: 3833 conf 21953 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
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: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.60247831
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 36330
|
|
|
|
Number of internal configurations: 3780
|
|
Number of singly external configurations: 1042306
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 2866876
|
|
Total number of uncontracted configurations: 128458813
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34705184
|
|
Zeroth-order valence energy: -15.44754185
|
|
Zeroth-order total energy: -150.93691898
|
|
First-order energy: -143.66555933
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 456595 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 1.06492677 -0.01947803 -294.62195634 -0.01947803 -0.91319072 0.65D-01 0.17D+00 0.69
|
|
2 1 1 1.23670841 -0.98708973 -295.58956804 -0.96761170 0.00093549 0.63D-04 0.95D-04 1.53
|
|
3 1 1 1.23622233 -0.98738991 -295.58986822 -0.00030018 -0.00030874 0.54D-06 0.15D-06 2.36
|
|
4 1 1 1.23627440 -0.98740707 -295.58988538 -0.00001717 0.00000337 0.13D-08 0.19D-08 3.19
|
|
5 1 1 1.23627430 -0.98740703 -295.58988534 0.00000005 -0.00000110 0.18D-10 0.62D-11 4.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23627430 -0.91652474 -295.51900305
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00577696 0.00288619
|
|
Space S -0.16485331 0.06416351
|
|
Space P -0.74589446 0.16922460
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.0%
|
|
S 19.4% 10.2%
|
|
P 0.5% 46.3% 3.7%
|
|
|
|
Initialization: 4.2%
|
|
Other: 5.7%
|
|
|
|
Total CPU: 4.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00288619 gnorms= 0.06416351 gnormp= 0.16922460 gnorm= 1.23627430
|
|
ecorri= -0.00577696 ecorrs= -0.16485331 ecorrp= -0.74589446 ecorr= -0.98740703
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222/022\ 0.7222140
|
|
22222/222\22220220 0.4878497
|
|
2222//2222222\022\ 0.2028833
|
|
2222/0222\22220222 -0.1963262
|
|
22222022222220/22\ -0.1849415
|
|
22222/222/222\\220 -0.1559056
|
|
22222022202222/22\ 0.1521954
|
|
2222/2222\22220220 0.1236155
|
|
2222/\2222222/022\ 0.1062068
|
|
22222/222\222/\220 0.0985371
|
|
22220/222\22220222 -0.0879693
|
|
2222202220222/222\ -0.0835654
|
|
2222022222222/022\ -0.0819201
|
|
22222/222\22202220 -0.0693146
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00288619 -0.00577695 0.97495956
|
|
Singles 0.06416351 -0.16485332 -0.35520552
|
|
Pairs 0.16922460 -0.74589447 -1.60716107
|
|
Total 1.23627430 -0.91652474 -0.98740703
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.60247831
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.51322751
|
|
One electron energy -820.45085983
|
|
Two electron energy 312.00329979
|
|
Virial quotient -1.00025941
|
|
Correlation energy -0.98740703
|
|
!RSPT2 STATE 1.3 Energy -295.589885339223
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -295.415429861919
|
|
|
|
Correlation energy -1.00503129
|
|
!RSPT3 STATE 1.3 Energy -295.607509603926
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 213.22 46.43 45.86 45.44 47.30 3.04 25.01 0.02
|
|
REAL TIME * 220.49 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.607509603926
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.60750960 -295.80078121 -295.60818649 -295.80041050 -294.60247831
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|