1305 lines
54 KiB
Plaintext
1305 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196028/molpro.mIyi1HUI62/
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Global scratch directory : /state/partition2/1196028/molpro.mIyi1HUI62/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196028/molpro.mIyi1HUI62/
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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, triplet 1B2g calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_3b2g.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,42,6,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,6,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,6,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.07 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, triplet 1B2g calculation
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64 bit serial version DATE: 22-Jan-22 TIME: 22:58:40
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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_3b2g.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) = -294.79113927 -294.60131703
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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 * 0.11 0.00
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REAL TIME * 0.44 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: 7.67 SEC, REAL TIME: 9.21 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.72 SEC, REAL TIME: 3.37 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 * 25.14 25.02 0.00
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REAL TIME * 28.85 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=6
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Number of states: 1
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Number of CSFs: 870 (1182 determinants, 9450 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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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: 4080
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 8 45 0 -294.69622815 -294.69622815 -0.00000000 0.00002356 0.00000001 0.00000007 0.19E-06 1.97
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07)
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Final energy: -294.69622815
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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 0.99925
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2.1 2.00000 0.00000 1 1 s 1.00032
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3.1 2.00000 0.00000 1 2 s 0.39382 3 2 s 0.78583
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4.1 2.00000 0.00000 1 2 s 0.65519 3 1 py -0.26706 3 1 pz 0.57831 7 1 s 0.36070
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5.1 2.00000 0.00000 1 1 pz 0.64663 3 1 py 0.33210 3 1 pz -0.38405 7 1 s 0.72068
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7 3 s -0.38166
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6.1 1.00000 0.00000 3 2 s 0.39380 3 1 py 0.54254 3 1 pz 0.61301
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1.2 1.00000 0.00000 1 1 px 0.45077 3 1 px 0.68054
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2.2 1.00000 0.00000 1 1 px 0.88729 3 1 px -0.70346
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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 0.89240
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3.3 2.00000 0.00000 1 1 py 0.56806 3 1 py -0.42759 3 1 pz 0.70164
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4.3 1.00000 0.00000 3 1 py 0.75764 3 1 pz 0.52093
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1.4 1.00000 0.00000 3 1 px 0.87818
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1.5 2.00000 0.00000 3 1 s 0.99920
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2.5 2.00000 0.00000 1 1 s 1.00074
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3.5 2.00000 0.00000 1 2 s 0.69874 3 2 s 0.60846
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4.5 2.00000 0.00000 1 1 pz 0.66375 3 2 s -0.35250 7 1 s 0.78570 7 3 s -0.45160
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5.5 1.00000 0.00000 1 2 s -0.40210 3 2 s 0.59566 3 4 s 0.33067 3 5 s 0.59238
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3 1 py 0.69540
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1.6 1.00000 0.00000 1 1 px 0.68482 3 1 px 0.57934
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2.6 1.00000 0.00000 1 1 px -0.75761 3 1 px 1.06472
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1.7 2.00000 0.00000 3 1 s 0.99837
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2.7 2.00000 0.00000 1 1 py 0.54981 3 2 s 0.76678 3 1 pz 0.28719 3 1 py -0.27145
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3 3 pz -0.28328
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3.7 1.00000 0.00000 1 1 py -0.42999 3 2 s 0.45714 3 5 s 0.33781 3 1 py 0.85712
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1.8 1.00000 0.00000 3 1 px 1.05868
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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 0.92216660
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2 20 2 0 2 20 2 2 -0.17703275
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2 22 2 2 2 00 2 0 -0.13417519
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2 2b 2 a 2 b0 2 a 0.11292030
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2 2a 2 b 2 a0 2 b 0.11292030
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2 2a 2 b 2 b0 2 a -0.08063865
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2 2b 2 a 2 a0 2 b -0.08063865
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2 b0 2 a 2 2b 2 a 0.07596606
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2 a0 2 b 2 2a 2 b 0.07596606
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2 ba 2 2 2 ab 2 0 -0.06633433
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2 ab 2 2 2 ba 2 0 -0.06633433
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2 b0 2 a 2 2a 2 b -0.05454974
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2 a0 2 b 2 2b 2 a -0.05454974
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2 20 2 2 2 00 2 2 -0.05409599
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Energy: -294.79113927
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CI Coefficients of symmetry 6
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=============================
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2 20 a 2 2 20 2 a 0.74052315
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2 2a 2 2 a 20 2 0 0.34229535
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2 20 2 a 2 20 a 2 0.33209361
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a 20 2 2 2 2a 2 0 0.18103745
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2 2a 2 2 2 a0 a b -0.17714770
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2 2a 2 2 2 b0 a a 0.11909410
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a 2b 2 a 2 20 2 a 0.09784216
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2 22 a 2 2 00 2 a -0.09221878
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2 2b 2 2 2 a0 a a 0.08099932
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2 2a a b 2 a0 2 2 0.07306635
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2 2a 2 0 a 20 2 2 -0.07258879
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2 a0 2 2 2 2a a b -0.07149324
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2 20 2 a a 2b 2 a -0.07079315
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2 20 2 b a 2a 2 a 0.06958621
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a 20 2 2 2 a0 2 2 -0.06831776
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a 2a 2 b 2 20 2 a -0.05772135
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2 a0 2 2 2 2b a a 0.05527396
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2 22 2 a 2 00 a 2 -0.05406697
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a 2a 2 a 2 20 2 b -0.05234912
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2 2b a a 2 a0 2 2 -0.05137880
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2 a0 a b 2 2a 2 2 0.05099016
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2 20 a 2 2 aa 2 b 0.05050345
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2 ab a 2 2 ba 2 a -0.05017835
|
|
|
|
Energy: -294.60131703
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.791139268072
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.36964611
|
|
One electron energy -820.91572725
|
|
Two electron energy 313.26691328
|
|
Virial ratio 2.00143185
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.6
|
|
=====================
|
|
!MCSCF STATE 1.6 Energy -294.601317033122
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.71519903
|
|
One electron energy -821.12534347
|
|
Two electron energy 313.66635173
|
|
Virial ratio 1.99961359
|
|
|
|
!MCSCF STATE 1.6 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 -15.64433 3 1 s 0.99925
|
|
2.1 2.00000 -11.32135 1 1 s 1.00032
|
|
3.1 2.00000 -1.43043 1 2 s 0.39382 3 2 s 0.78583
|
|
4.1 2.00000 -0.94694 1 2 s 0.65519 3 1 py -0.26706 3 1 pz 0.57831 7 1 s 0.36070
|
|
5.1 2.00000 -0.66332 1 1 pz 0.64663 3 1 py 0.33210 3 1 pz -0.38405 7 1 s 0.72068
|
|
7 3 s -0.38166
|
|
6.1 1.96453 -0.58087 3 2 s 0.39380 3 1 py 0.54254 3 1 pz 0.61301
|
|
1.2 1.94981 -0.63509 1 1 px 0.43377 3 1 px 0.69382
|
|
2.2 0.19907 0.09169 1 1 px 0.89572 3 1 px -0.69036
|
|
1.3 2.00000 -15.64435 3 1 s 0.99928
|
|
2.3 2.00000 -1.32674 3 2 s 0.89240
|
|
3.3 2.00000 -0.78150 1 1 py 0.56806 3 1 py -0.42759 3 1 pz 0.70164
|
|
4.3 1.70060 -0.50714 3 1 py 0.75764 3 1 pz 0.52093
|
|
1.4 1.83232 -0.48275 3 1 px 0.87818
|
|
1.5 2.00000 -15.64354 3 1 s 0.99920
|
|
2.5 2.00000 -11.32137 1 1 s 1.00074
|
|
3.5 2.00000 -1.17934 1 2 s 0.69874 3 2 s 0.60846
|
|
4.5 2.00000 -0.68860 1 1 pz 0.66375 3 2 s -0.35250 7 1 s 0.78570 7 3 s -0.45160
|
|
5.5 1.92127 -0.50717 1 2 s -0.40210 3 2 s 0.59566 3 4 s 0.33067 3 5 s 0.59238
|
|
3 1 py 0.69540
|
|
1.6 1.87568 -0.42497 1 1 px 0.68284 3 1 px 0.58211
|
|
2.6 0.08713 0.30690 1 1 px -0.75939 3 1 px 1.06321
|
|
1.7 2.00000 -15.64355 3 1 s 0.99837
|
|
2.7 2.00000 -1.01077 1 1 py 0.54981 3 2 s 0.76678 3 1 pz 0.28719 3 1 py -0.27145
|
|
3 3 pz -0.28328
|
|
3.7 1.90254 -0.39326 1 1 py -0.42999 3 2 s 0.45714 3 5 s 0.33781 3 1 py 0.85712
|
|
1.8 0.56706 -0.04040 3 1 px 1.05868
|
|
|
|
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 0.92169140
|
|
2 20 2 0 2 20 2 2 -0.17659309
|
|
2 22 2 2 2 00 2 0 -0.13417519
|
|
2 2b 2 a 2 b0 2 a 0.11302593
|
|
2 2a 2 b 2 a0 2 b 0.11302593
|
|
2 2a 2 b 2 b0 2 a -0.08065628
|
|
2 2b 2 a 2 a0 2 b -0.08065628
|
|
2 b0 2 a 2 2b 2 a 0.07585192
|
|
2 a0 2 b 2 2a 2 b 0.07585192
|
|
2 ba 2 2 2 ab 2 0 -0.06590671
|
|
2 ab 2 2 2 ba 2 0 -0.06590671
|
|
2 b0 2 a 2 2a 2 b -0.05451715
|
|
2 a0 2 b 2 2b 2 a -0.05451715
|
|
2 20 2 2 2 00 2 2 -0.05439077
|
|
|
|
Energy: -294.79113927
|
|
|
|
|
|
CI Coefficients of symmetry 6
|
|
=============================
|
|
|
|
2 20 a 2 2 20 2 a 0.73981431
|
|
2 2a 2 2 a 20 2 0 0.34290194
|
|
2 20 2 a 2 20 a 2 0.33133965
|
|
a 20 2 2 2 2a 2 0 0.18142953
|
|
2 2a 2 2 2 a0 a b -0.17736813
|
|
2 2a 2 2 2 b0 a a 0.11904510
|
|
a 2b 2 a 2 20 2 a 0.09821510
|
|
2 22 a 2 2 00 2 a -0.09221878
|
|
2 2b 2 2 2 a0 a a 0.08129754
|
|
2 2a a b 2 a0 2 2 0.07309415
|
|
2 2a 2 0 a 20 2 2 -0.07266167
|
|
2 a0 2 2 2 2a a b -0.07141271
|
|
2 20 2 a a 2b 2 a -0.07115674
|
|
2 20 2 b a 2a 2 a 0.06964992
|
|
a 20 2 2 2 a0 2 2 -0.06825176
|
|
a 2a 2 b 2 20 2 a -0.05785719
|
|
2 a0 2 2 2 2b a a 0.05530544
|
|
2 22 2 a 2 00 a 2 -0.05406697
|
|
a 2a 2 a 2 20 2 b -0.05255894
|
|
2 2b a a 2 a0 2 2 -0.05145704
|
|
2 a0 a b 2 2a 2 2 0.05088834
|
|
2 ab a 2 2 20 2 a 0.05085205
|
|
2 ab a 2 2 ba 2 a -0.05073098
|
|
2 20 a 2 2 aa 2 b 0.05058441
|
|
|
|
Energy: -294.60131703
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.60 3.46 25.02 0.00
|
|
REAL TIME * 32.67 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 390 conf 670 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 76788 conf 358740 CSFs
|
|
N-2 el internal: 44177 conf 350834 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.17 sec, npass= 1 Memory used: 2.46 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.79113927
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-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= 0.11D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34661923
|
|
Zeroth-order valence energy: -23.27533099
|
|
Zeroth-order total energy: -158.76427551
|
|
First-order energy: -136.02686375
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.68 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 1.07447108 -0.02234132 -294.81348059 -0.02234132 -0.92853115 0.74D-01 0.17D+00 5.08
|
|
2 1 1 1.24274823 -1.00360178 -295.79474104 -0.98126045 0.00066903 0.11D-03 0.14D-03 13.87
|
|
3 1 1 1.24282560 -1.00430815 -295.79544742 -0.00070638 -0.00057545 0.14D-05 0.21D-06 22.65
|
|
4 1 1 1.24287146 -1.00432532 -295.79546459 -0.00001717 0.00000147 0.84D-08 0.37D-08 31.44
|
|
5 1 1 1.24287176 -1.00432544 -295.79546471 -0.00000012 -0.00000299 0.12D-09 0.21D-10 40.27
|
|
6 1 1 1.24287199 -1.00432551 -295.79546477 -0.00000007 0.00000001 0.14D-11 0.32D-12 49.09
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24287199 -0.93146391 -295.72260318
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00437173 0.00195958
|
|
Space S -0.18977521 0.07419225
|
|
Space P -0.73731697 0.16672016
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 16.2% 14.3%
|
|
P 0.3% 57.8% 0.5%
|
|
|
|
Initialization: 5.4%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 49.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00195958 gnorms= 0.07419225 gnormp= 0.16672016 gnorm= 1.24287199
|
|
ecorri= -0.00437173 ecorrs= -0.18977521 ecorrp= -0.73731697 ecorr= -1.00432551
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9216914
|
|
22222/222\222/022\ 0.1936821
|
|
222220222022220222 -0.1765929
|
|
222222222222200220 -0.1341756
|
|
2222/0222\2222/22\ 0.1303692
|
|
2222/\2222222/\220 0.0843096
|
|
2222//2222222\\220 0.0822787
|
|
22222/222/222\022\ -0.0560654
|
|
222220222222200222 -0.0543900
|
|
|
|
|
|
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 0.00195958 -0.00437173 0.99489807
|
|
Singles 0.07419225 -0.18977519 -0.40923984
|
|
Pairs 0.16672016 -0.73731696 -1.58998374
|
|
Total 1.24287199 -0.93146388 -1.00432551
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79113927
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.01093946
|
|
One electron energy -820.50080625
|
|
Two electron energy 311.84766677
|
|
Virial quotient -1.00265931
|
|
Correlation energy -1.00432551
|
|
!RSPT2 STATE 1.1 Energy -295.795464774692
|
|
|
|
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> -295.604398046288
|
|
|
|
Correlation energy -1.01077654
|
|
!RSPT3 STATE 1.1 Energy -295.801915812969
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 565.35 536.74 3.46 25.02 0.00
|
|
REAL TIME * 575.09 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 6 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 21
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.60131703
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17628
|
|
Number of singly external configurations: 24148958
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987376
|
|
Total number of uncontracted configurations: 3899178583
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34661923
|
|
Zeroth-order valence energy: -22.18284058
|
|
Zeroth-order total energy: -157.67178510
|
|
First-order energy: -136.92953193
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.94 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.09077518 -0.02723255 -294.62854959 -0.02723255 -0.94869764 0.91D-01 0.17D+00 5.29
|
|
2 1 1 1.26255360 -1.02689120 -295.62820823 -0.99965864 0.00152979 0.25D-03 0.13D-03 21.52
|
|
3 1 1 1.26200834 -1.02752203 -295.62883906 -0.00063083 -0.00063959 0.36D-05 0.34D-06 37.73
|
|
4 1 1 1.26208556 -1.02755073 -295.62886776 -0.00002870 0.00000938 0.68D-07 0.54D-08 53.98
|
|
5 1 1 1.26208989 -1.02755211 -295.62886915 -0.00000139 -0.00000481 0.34D-08 0.53D-10 70.21
|
|
6 1 1 1.26209044 -1.02755227 -295.62886931 -0.00000016 0.00000010 0.16D-09 0.17D-11 86.43
|
|
7 1 1 1.26209059 -1.02755232 -295.62886935 -0.00000004 -0.00000007 0.14D-10 0.39D-13 102.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26209059 -0.94892514 -295.55024217
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00380164 0.00214637
|
|
Space S -0.20313007 0.08975628
|
|
Space P -0.74199343 0.17018794
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 13.7% 22.3%
|
|
P 0.2% 57.7% 0.3%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 102.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00214637 gnorms= 0.08975628 gnormp= 0.17018794 gnorm= 1.26209059
|
|
ecorri= -0.00380164 ecorrs= -0.20313007 ecorrp= -0.74199343 ecorr= -1.02755232
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/22222022/ 0.7398161
|
|
22222/222222/20220 0.3428983
|
|
222220222/222202/2 0.3313410
|
|
22222/2222222/02/\ -0.2048045
|
|
222/2022222222/220 0.1814293
|
|
22222/2222222/02\/ -0.1005468
|
|
222/2/222\2222022/ -0.0923186
|
|
22222222/22220022/ -0.0922190
|
|
2222/022222222/2/\ -0.0824599
|
|
22222/22/\222/0222 0.0794129
|
|
222220222/22/2\22/ -0.0768786
|
|
22222/222022/20222 -0.0726612
|
|
222/202222222/0222 -0.0682511
|
|
222220222/22\2/22/ -0.0659754
|
|
222/2\222/2222022/ 0.0608218
|
|
222/2/222/2222022\ -0.0606898
|
|
2222//22/2222\\22/ 0.0592009
|
|
22222022/2222//22\ 0.0584111
|
|
222/2/222\222//22\ -0.0580470
|
|
222222222/222002/2 -0.0540672
|
|
2222/022/\2222/222 0.0540400
|
|
2222//22/22222022\ -0.0523689
|
|
2222/\22/2222/\22/ 0.0511396
|
|
22222/222222//\220 0.0505407
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00214637 -0.00380164 1.01931903
|
|
Singles 0.08975628 -0.20313006 -0.43992252
|
|
Pairs 0.17018794 -0.74199343 -1.60694883
|
|
Total 1.26209059 -0.94892513 -1.02755232
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.60131703
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.32309973
|
|
One electron energy -820.56074466
|
|
Two electron energy 312.07420060
|
|
Virial quotient -1.00103537
|
|
Correlation energy -1.02755232
|
|
!RSPT2 STATE 1.6 Energy -295.628869349767
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -295.404941320554
|
|
|
|
Correlation energy -1.01424666
|
|
!RSPT3 STATE 1.6 Energy -295.615563691346
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1446.13 880.78 536.74 3.46 25.02 0.00
|
|
REAL TIME * 1467.61 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 -294.79113927
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.61D-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= 0.11D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34661923
|
|
Zeroth-order valence energy: -15.92257069
|
|
Zeroth-order total energy: -151.41151521
|
|
First-order energy: -143.37962406
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.67 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 1.06954934 -0.02086480 -294.81200407 -0.02086480 -0.92180814 0.70D-01 0.17D+00 3.55
|
|
2 1 1 1.23675806 -0.99507644 -295.78621571 -0.97421164 0.00065290 0.91D-04 0.13D-03 12.35
|
|
3 1 1 1.23681937 -0.99572551 -295.78686477 -0.00064906 -0.00052909 0.11D-05 0.18D-06 21.14
|
|
4 1 1 1.23686209 -0.99574124 -295.78688051 -0.00001574 0.00000126 0.57D-08 0.29D-08 29.95
|
|
5 1 1 1.23686215 -0.99574128 -295.78688055 -0.00000004 -0.00000255 0.70D-10 0.15D-10 38.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23686215 -0.92468264 -295.71582190
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00423655 0.00182438
|
|
Space S -0.18465937 0.06927936
|
|
Space P -0.73578672 0.16575841
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 16.7% 14.4%
|
|
P 0.3% 58.7% 0.5%
|
|
|
|
Initialization: 2.9%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 38.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00182438 gnorms= 0.06927936 gnormp= 0.16575841 gnorm= 1.23686215
|
|
ecorri= -0.00423655 ecorrs= -0.18465937 ecorrp= -0.73578672 ecorr= -0.99574128
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9216914
|
|
22222/222\222/022\ 0.1936821
|
|
222220222022220222 -0.1765929
|
|
222222222222200220 -0.1341756
|
|
2222/0222\2222/22\ 0.1303692
|
|
2222/\2222222/\220 0.0843096
|
|
2222//2222222\\220 0.0822787
|
|
22222/222/222\022\ -0.0560654
|
|
222220222222200222 -0.0543900
|
|
|
|
|
|
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 0.00182438 -0.00423654 0.98661706
|
|
Singles 0.06927936 -0.18465937 -0.39769960
|
|
Pairs 0.16575841 -0.73578672 -1.58465874
|
|
Total 1.23686215 -0.92468263 -0.99574128
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79113927
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00570248
|
|
One electron energy -820.49966900
|
|
Two electron energy 311.85511375
|
|
Virial quotient -1.00264801
|
|
Correlation energy -0.99574128
|
|
!RSPT2 STATE 1.1 Energy -295.786880549302
|
|
|
|
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> -295.608677257990
|
|
|
|
Correlation energy -1.01118194
|
|
!RSPT3 STATE 1.1 Energy -295.802321212037
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1962.75 516.62 880.78 536.74 3.46 25.02 0.00
|
|
REAL TIME * 1989.02 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: 6 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 21
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.60131703
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17628
|
|
Number of singly external configurations: 24148958
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25987376
|
|
Total number of uncontracted configurations: 3899178583
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.10D+00 FXMAX= 0.48D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34661923
|
|
Zeroth-order valence energy: -15.18667161
|
|
Zeroth-order total energy: -150.67561614
|
|
First-order energy: -143.92570090
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16343190 words, CPU-Time: 0.95 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07449501 -0.02234850 -294.62366554 -0.02234850 -0.92838308 0.74D-01 0.17D+00 5.25
|
|
2 1 1 1.24255023 -1.00060643 -295.60192346 -0.97825792 0.00133800 0.15D-03 0.10D-03 21.41
|
|
3 1 1 1.24182426 -1.00102449 -295.60234152 -0.00041806 -0.00050474 0.14D-05 0.23D-06 37.59
|
|
4 1 1 1.24188904 -1.00104720 -295.60236424 -0.00002272 0.00000650 0.12D-07 0.28D-08 53.78
|
|
5 1 1 1.24188953 -1.00104738 -295.60236441 -0.00000018 -0.00000276 0.20D-09 0.20D-10 69.94
|
|
6 1 1 1.24188987 -1.00104748 -295.60236451 -0.00000010 0.00000005 0.39D-11 0.27D-12 86.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24188987 -0.92848052 -295.52979755
|
|
|
|
Energy contributions for state 1.6:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00343016 0.00163938
|
|
Space S -0.18916329 0.07367735
|
|
Space P -0.73588706 0.16657313
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 13.7% 22.1%
|
|
P 0.2% 57.2% 0.3%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 86.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00163938 gnorms= 0.07367735 gnormp= 0.16657313 gnorm= 1.24188987
|
|
ecorri= -0.00343016 ecorrs= -0.18916329 ecorrp= -0.73588706 ecorr= -1.00104748
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222022/22222022/ 0.7398161
|
|
22222/222222/20220 0.3428983
|
|
222220222/222202/2 0.3313410
|
|
22222/2222222/02/\ -0.2048045
|
|
222/2022222222/220 0.1814293
|
|
22222/2222222/02\/ -0.1005468
|
|
222/2/222\2222022/ -0.0923186
|
|
22222222/22220022/ -0.0922190
|
|
2222/022222222/2/\ -0.0824599
|
|
22222/22/\222/0222 0.0794129
|
|
222220222/22/2\22/ -0.0768786
|
|
22222/222022/20222 -0.0726612
|
|
222/202222222/0222 -0.0682511
|
|
222220222/22\2/22/ -0.0659754
|
|
222/2\222/2222022/ 0.0608218
|
|
222/2/222/2222022\ -0.0606898
|
|
2222//22/2222\\22/ 0.0592009
|
|
22222022/2222//22\ 0.0584111
|
|
222/2/222\222//22\ -0.0580470
|
|
222222222/222002/2 -0.0540672
|
|
2222/022/\2222/222 0.0540400
|
|
2222//22/22222022\ -0.0523689
|
|
2222/\22/2222/\22/ 0.0511396
|
|
22222/222222//\220 0.0505407
|
|
|
|
|
|
RESULTS FOR STATE 1.6
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00163938 -0.00343016 0.99365094
|
|
Singles 0.07367735 -0.18916327 -0.40789531
|
|
Pairs 0.16657313 -0.73588705 -1.58680310
|
|
Total 1.24188987 -0.92848049 -1.00104748
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.60131703
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.32168055
|
|
One electron energy -820.60376259
|
|
Two electron energy 312.14372337
|
|
Virial quotient -1.00095043
|
|
Correlation energy -1.00104748
|
|
!RSPT2 STATE 1.6 Energy -295.602364510066
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.6|H|1.6> -295.417462402410
|
|
|
|
Correlation energy -1.01356266
|
|
!RSPT3 STATE 1.6 Energy -295.614879688830
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2804.77 842.02 516.62 880.78 536.74 3.46 25.02 0.00
|
|
REAL TIME * 2840.49 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.614879688830
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.61487969 -295.80232121 -295.61556369 -295.80191581 -294.60131703
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|