1285 lines
53 KiB
Plaintext
1285 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195993/molpro.PZlNIMHllh/
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Global scratch directory : /state/partition1/1195993/molpro.PZlNIMHllh/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195993/molpro.PZlNIMHllh/
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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= 0.01 sec
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***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3u calculation
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memory,2000,m
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file,2,tetra_sa2cas10_avtz_b3u.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,42,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,0}
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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,42,2,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3u calculation
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64 bit serial version DATE: 21-Jan-22 TIME: 21:29:59
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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_b3u.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) = -294.79037654 -294.68032519
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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 = -0.44487672
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.07 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.382081636
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2 C 6.00 0.000000000 0.000000000 -2.382081636
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3 N 7.00 0.000000000 2.256732443 1.249732611
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4 N 7.00 0.000000000 -2.256732443 1.249732611
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5 N 7.00 0.000000000 2.256732443 -1.249732611
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6 N 7.00 0.000000000 -2.256732443 -1.249732611
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7 H 1.00 0.000000000 0.000000000 4.418509009
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8 H 1.00 0.000000000 0.000000000 -4.418509009
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Bond lengths in Bohr (Angstrom)
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1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252
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( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794)
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2-8 2.036427373 3-5 2.499465223 4-6 2.499465223
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( 1.077630958) ( 1.322660035) ( 1.322660035)
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Bond angles
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1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899
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3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202
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5-2-8 116.64588899 6-2-8 116.64588899
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 456
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NUMBER OF SYMMETRY AOS: 398
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NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au )
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NUCLEAR REPULSION ENERGY 212.85767471
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Eigenvalues of metric
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1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02
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2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01
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3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02
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4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00
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5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03
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6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01
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7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02
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8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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1286.341 MB (compressed) written to integral file ( 64.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.50 SEC, REAL TIME: 9.02 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.33 SEC
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FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 922.65 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 24.75 24.63 0.01
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REAL TIME * 28.14 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 610 (1792 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4690
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 12 48 0 -294.73535087 -294.73535087 -0.00000000 0.00002834 0.00000000 0.00000001 0.47E-08 2.03
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.61E-08)
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Final energy: -294.73535087
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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 0.99928
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2.1 2.00000 0.00000 1 1 s 1.00037
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3.1 2.00000 0.00000 1 2 s 0.42811 3 2 s 0.74091
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4.1 2.00000 0.00000 1 2 s 0.61023 3 1 pz 0.63011 7 1 s 0.41954
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5.1 2.00000 0.00000 1 1 pz 0.61781 3 1 pz -0.56260 7 1 s 0.69763 7 3 s -0.36586
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6.1 1.00000 0.00000 3 2 s 0.50842 3 1 py 0.61868 3 1 pz 0.37226
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1.2 1.00000 0.00000 1 1 px 0.45319 3 1 px 0.68126
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2.2 1.00000 0.00000 1 1 px 0.90933 3 1 px -0.75186
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1.3 2.00000 0.00000 3 1 s 0.99931
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2.3 2.00000 0.00000 1 1 py 0.26691 3 2 s 0.86992 3 1 pz -0.26332
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3.3 2.00000 0.00000 1 1 py 0.52401 3 1 pz 0.80451
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4.3 1.00000 0.00000 3 2 s 0.27469 3 1 py 0.81549 3 1 pz 0.31813
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1.4 1.00000 0.00000 3 1 px 0.87609
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1.5 2.00000 0.00000 3 1 s 0.99923
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2.5 2.00000 0.00000 1 1 s 1.00078
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3.5 2.00000 0.00000 1 2 s 0.69358 3 2 s 0.61970
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4.5 2.00000 0.00000 1 1 pz 0.67162 3 2 s -0.34788 7 1 s 0.78511 7 3 s -0.45449
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5.5 1.00000 0.00000 1 2 s -0.42861 3 2 s 0.58246 3 4 s 0.32896 3 5 s 0.58691
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3 1 py 0.69051
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1.6 1.00000 0.00000 1 1 px 0.68645 3 1 px 0.57927
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2.6 1.00000 0.00000 1 1 px -0.75686 3 1 px 1.09475
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1.7 2.00000 0.00000 3 1 s 0.99840
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2.7 2.00000 0.00000 1 1 py 0.50606 3 2 s 0.80552 3 1 pz 0.30280 3 3 pz -0.27896
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3.7 1.00000 0.00000 1 1 py -0.48045 3 2 s 0.37691 3 5 s 0.31019 3 1 py 0.88630
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1.8 1.00000 0.00000 3 1 px 1.04647
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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 0.92408124
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2 20 2 0 2 20 2 2 -0.17772349
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2 22 2 2 2 00 2 0 -0.12917985
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2 2b 2 a 2 b0 2 a 0.11177028
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2 2a 2 b 2 a0 2 b 0.11177028
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2 2a 2 b 2 b0 2 a -0.07949682
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2 2b 2 a 2 a0 2 b -0.07949682
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2 b0 2 a 2 2b 2 a 0.07583763
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2 a0 2 b 2 2a 2 b 0.07583763
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2 ba 2 2 2 ab 2 0 -0.06560257
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2 ab 2 2 2 ba 2 0 -0.06560257
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2 20 2 2 2 00 2 2 -0.05727706
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2 b0 2 a 2 2a 2 b -0.05431574
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2 a0 2 b 2 2b 2 a -0.05431574
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Energy: -294.79037654
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CI Coefficients of symmetry 2
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=============================
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2 20 2 2 2 20 a b 0.63717967
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2 20 2 2 2 20 b a -0.63717967
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2 20 a b 2 20 2 2 -0.13647350
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2 20 b a 2 20 2 2 0.13647350
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2 2a 2 b a 20 2 b -0.09275145
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2 2b 2 a b 20 2 a -0.09275145
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2 22 2 2 2 00 b a 0.07371700
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2 22 2 2 2 00 a b -0.07371700
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2 20 2 2 a b0 2 2 -0.06850199
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2 20 2 2 b a0 2 2 0.06850199
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2 20 2 2 2 bb a a -0.06693278
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2 20 2 2 2 aa b b -0.06693278
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2 20 2 2 b 2a 2 0 -0.06212628
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2 20 2 2 a 2b 2 0 0.06212628
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2 2b 2 a a 20 2 b 0.05950563
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2 2a 2 b b 20 2 a 0.05950563
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2 bb 2 2 2 20 a a 0.05624121
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2 aa 2 2 2 20 b b 0.05624121
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a 20 2 b 2 2a 2 b -0.05498933
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b 20 2 a 2 2b 2 a -0.05498933
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Energy: -294.68032519
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -294.790376536912
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Nuclear energy 212.85767471
|
|
Kinetic energy 294.35029765
|
|
One electron energy -820.88756049
|
|
Two electron energy 313.23950924
|
|
Virial ratio 2.00149509
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -294.680325193844
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.35634626
|
|
One electron energy -821.17356798
|
|
Two electron energy 313.63556808
|
|
Virial ratio 2.00110064
|
|
|
|
!MCSCF STATE 1.2 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|DMX|1.2> -0.444876725280 au = -1.130689787438 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.64435 3 1 s 0.99928
|
|
2.1 2.00000 -11.33389 1 1 s 1.00037
|
|
3.1 2.00000 -1.42639 1 2 s 0.42811 3 2 s 0.74091
|
|
4.1 2.00000 -0.91633 1 2 s 0.61023 3 1 pz 0.63011 7 1 s 0.41954
|
|
5.1 2.00000 -0.62626 1 1 pz 0.61781 3 1 pz -0.56260 7 1 s 0.69763 7 3 s -0.36586
|
|
6.1 1.99108 -0.67023 3 2 s 0.50842 3 1 py 0.61868 3 1 pz 0.37226
|
|
1.2 1.95272 -0.63712 1 1 px 0.43849 3 1 px 0.69328
|
|
2.2 0.10868 0.11672 1 1 px 0.91651 3 1 px -0.74079
|
|
1.3 2.00000 -15.64442 3 1 s 0.99931
|
|
2.3 2.00000 -1.31895 1 1 py 0.26691 3 2 s 0.86992 3 1 pz -0.26332
|
|
3.3 2.00000 -0.76566 1 1 py 0.52401 3 1 pz 0.80451
|
|
4.3 1.97568 -0.56329 3 2 s 0.27469 3 1 py 0.81549 3 1 pz 0.31813
|
|
1.4 1.87746 -0.48737 3 1 px 0.87609
|
|
1.5 2.00000 -15.64357 3 1 s 0.99923
|
|
2.5 2.00000 -11.33396 1 1 s 1.00078
|
|
3.5 2.00000 -1.18149 1 2 s 0.69358 3 2 s 0.61970
|
|
4.5 2.00000 -0.69284 1 1 pz 0.67162 3 2 s -0.34788 7 1 s 0.78511 7 3 s -0.45449
|
|
5.5 1.97009 -0.50365 1 2 s -0.42861 3 2 s 0.58246 3 4 s 0.32896 3 5 s 0.58691
|
|
3 1 py 0.69051
|
|
1.6 1.90464 -0.43102 1 1 px 0.68472 3 1 px 0.58177
|
|
2.6 0.06714 0.31860 1 1 px -0.75842 3 1 px 1.09343
|
|
1.7 2.00000 -15.64357 3 1 s 0.99840
|
|
2.7 2.00000 -1.01542 1 1 py 0.50606 3 2 s 0.80552 3 1 pz 0.30280 3 3 pz -0.27896
|
|
3.7 1.55381 -0.34405 1 1 py -0.48045 3 2 s 0.37691 3 5 s 0.31019 3 1 py 0.88630
|
|
1.8 0.59871 -0.04744 3 1 px 1.04647
|
|
|
|
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 0.92385185
|
|
2 20 2 0 2 20 2 2 -0.17739609
|
|
2 22 2 2 2 00 2 0 -0.12917985
|
|
2 2a 2 b 2 a0 2 b 0.11186989
|
|
2 2b 2 a 2 b0 2 a 0.11186989
|
|
2 2a 2 b 2 b0 2 a -0.07952433
|
|
2 2b 2 a 2 a0 2 b -0.07952433
|
|
2 b0 2 a 2 2b 2 a 0.07574929
|
|
2 a0 2 b 2 2a 2 b 0.07574929
|
|
2 ba 2 2 2 ab 2 0 -0.06535173
|
|
2 ab 2 2 2 ba 2 0 -0.06535173
|
|
2 20 2 2 2 00 2 2 -0.05752810
|
|
2 b0 2 a 2 2a 2 b -0.05429113
|
|
2 a0 2 b 2 2b 2 a -0.05429113
|
|
|
|
Energy: -294.79037654
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2 20 2 2 2 20 a b 0.63686730
|
|
2 20 2 2 2 20 b a -0.63686730
|
|
2 20 a b 2 20 2 2 -0.13621183
|
|
2 20 b a 2 20 2 2 0.13621183
|
|
2 2a 2 b a 20 2 b -0.09306379
|
|
2 2b 2 a b 20 2 a -0.09306379
|
|
2 22 2 2 2 00 b a 0.07371700
|
|
2 22 2 2 2 00 a b -0.07371700
|
|
2 20 2 2 a b0 2 2 -0.06856808
|
|
2 20 2 2 b a0 2 2 0.06856808
|
|
2 20 2 2 2 bb a a -0.06686594
|
|
2 20 2 2 2 aa b b -0.06686594
|
|
2 20 2 2 b 2a 2 0 -0.06246335
|
|
2 20 2 2 a 2b 2 0 0.06246335
|
|
2 2b 2 a a 20 2 b 0.05965103
|
|
2 2a 2 b b 20 2 a 0.05965103
|
|
2 bb 2 2 2 20 a a 0.05625153
|
|
2 aa 2 2 2 20 b b 0.05625153
|
|
a 20 2 b 2 2a 2 b -0.05500416
|
|
b 20 2 a 2 2b 2 a -0.05500416
|
|
|
|
Energy: -294.68032519
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 28.16 3.41 24.63 0.01
|
|
REAL TIME * 31.93 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: 1.16 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 -294.79037654
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34739106
|
|
Zeroth-order valence energy: -23.29672599
|
|
Zeroth-order total energy: -158.78644234
|
|
First-order energy: -136.00393420
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07509838 -0.02252951 -294.81290605 -0.02252951 -0.93006855 0.75D-01 0.17D+00 4.82
|
|
2 1 1 1.24323793 -1.00515784 -295.79553437 -0.98262832 0.00076771 0.15D-03 0.16D-03 13.50
|
|
3 1 1 1.24356217 -1.00612310 -295.79649963 -0.00096526 -0.00075585 0.24D-05 0.36D-06 22.25
|
|
4 1 1 1.24360870 -1.00614310 -295.79651964 -0.00002000 0.00000510 0.21D-07 0.79D-08 30.97
|
|
5 1 1 1.24361140 -1.00614398 -295.79652051 -0.00000088 -0.00000552 0.36D-09 0.63D-10 39.68
|
|
6 1 1 1.24361169 -1.00614406 -295.79652059 -0.00000008 0.00000005 0.61D-11 0.12D-11 48.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24361169 -0.93306055 -295.72343709
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00429480 0.00194423
|
|
Space S -0.19172139 0.07490522
|
|
Space P -0.73704436 0.16676224
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 16.1% 14.3%
|
|
P 0.3% 58.3% 0.5%
|
|
|
|
Initialization: 5.3%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 48.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00194423 gnorms= 0.07490522 gnormp= 0.16676224 gnorm= 1.24361169
|
|
ecorri= -0.00429480 ecorrs= -0.19172139 ecorrp= -0.73704436 ecorr= -1.00614406
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9238518
|
|
22222/222\222/022\ 0.1913945
|
|
222220222022220222 -0.1773957
|
|
2222/0222\2222/22\ 0.1300407
|
|
222222222222200220 -0.1291802
|
|
2222/\2222222/\220 0.0834471
|
|
2222//2222222\\220 0.0818494
|
|
222220222222200222 -0.0575271
|
|
22222/222/222\022\ -0.0560236
|
|
|
|
|
|
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 0.00194423 -0.00429480 0.99688159
|
|
Singles 0.07490522 -0.19172135 -0.41347652
|
|
Pairs 0.16676224 -0.73704433 -1.58954912
|
|
Total 1.24361169 -0.93306048 -1.00614406
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79037654
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.00934868
|
|
One electron energy -820.50161859
|
|
Two electron energy 311.84742329
|
|
Virial quotient -1.00266829
|
|
Correlation energy -1.00614406
|
|
!RSPT2 STATE 1.1 Energy -295.796520594058
|
|
|
|
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> -295.604112533828
|
|
|
|
Correlation energy -1.01197158
|
|
!RSPT3 STATE 1.1 Energy -295.802348121172
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 547.73 519.57 3.41 24.63 0.01
|
|
REAL TIME * 556.93 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.68032519
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11068
|
|
Number of singly external configurations: 13305178
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15137036
|
|
Total number of uncontracted configurations: 2002814725
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34739106
|
|
Zeroth-order valence energy: -22.49895861
|
|
Zeroth-order total energy: -157.98867496
|
|
First-order energy: -136.69165024
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.82 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.09870872 -0.02961262 -294.70993781 -0.02961262 -0.96605706 0.99D-01 0.17D+00 4.06
|
|
2 1 1 1.26761855 -1.04497402 -295.72529921 -1.01536140 0.00208648 0.30D-03 0.18D-03 13.01
|
|
3 1 1 1.26705195 -1.04593696 -295.72626215 -0.00096294 -0.00096369 0.47D-05 0.51D-06 21.97
|
|
4 1 1 1.26712555 -1.04596859 -295.72629379 -0.00003164 0.00002139 0.65D-07 0.12D-07 30.92
|
|
5 1 1 1.26713021 -1.04597013 -295.72629532 -0.00000154 -0.00000888 0.17D-08 0.11D-09 39.84
|
|
6 1 1 1.26713059 -1.04597024 -295.72629543 -0.00000011 0.00000030 0.48D-10 0.27D-11 48.79
|
|
7 1 1 1.26713069 -1.04597027 -295.72629546 -0.00000003 -0.00000013 0.18D-11 0.48D-13 57.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.26713069 -0.96583106 -295.64615625
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00434795 0.00245271
|
|
Space S -0.22633860 0.09742567
|
|
Space P -0.73514451 0.16725231
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 16.5% 14.8%
|
|
P 0.2% 60.0% 0.5%
|
|
|
|
Initialization: 2.2%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 57.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00245271 gnorms= 0.09742567 gnormp= 0.16725231 gnorm= 1.26713069
|
|
ecorri= -0.00434795 ecorrs= -0.22633860 ecorrp= -0.73514451 ecorr= -1.04597027
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222202/\ 0.9006665
|
|
22222022/\22220222 -0.1926324
|
|
22222/222\22/2022\ -0.1527146
|
|
2222202222222//2\\ -0.1158149
|
|
2222222222222002/\ -0.1042519
|
|
2222//2222222202\\ 0.0974299
|
|
222220222222/\0222 -0.0969694
|
|
222220222222/2\220 0.0883370
|
|
222/20222\2222/22\ -0.0818354
|
|
2222//2222222\\2/\ 0.0815212
|
|
22222/222\222/02\2 -0.0774724
|
|
2222/\2222222/\2/\ 0.0659323
|
|
2222/0222\2222/2\2 -0.0623290
|
|
22222/222\2222/2\0 0.0596197
|
|
22222/222/22\2022\ 0.0578721
|
|
2222/022\22222/22\ -0.0532999
|
|
2222202222222022/\ -0.0523273
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00245271 -0.00434795 1.03655283
|
|
Singles 0.09742567 -0.22633860 -0.49023780
|
|
Pairs 0.16725231 -0.73514451 -1.59228530
|
|
Total 1.26713069 -0.96583106 -1.04597027
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.68032519
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.95917635
|
|
One electron energy -820.58273128
|
|
Two electron energy 311.99876111
|
|
Virial quotient -1.00260076
|
|
Correlation energy -1.04597027
|
|
!RSPT2 STATE 1.2 Energy -295.726295460194
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -295.492347486538
|
|
|
|
Correlation energy -1.02893837
|
|
!RSPT3 STATE 1.2 Energy -295.709263568168
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1080.40 532.67 519.57 3.41 24.63 0.01
|
|
REAL TIME * 1095.83 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 -294.79037654
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358740
|
|
|
|
Number of internal configurations: 11301
|
|
Number of singly external configurations: 13307036
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15139127
|
|
Total number of uncontracted configurations: 2014158243
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34739106
|
|
Zeroth-order valence energy: -15.94046800
|
|
Zeroth-order total energy: -151.43018435
|
|
First-order energy: -143.36019218
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.80 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 1.07022992 -0.02106898 -294.81144551 -0.02106898 -0.92344051 0.70D-01 0.17D+00 3.83
|
|
2 1 1 1.23731938 -0.99674226 -295.78711880 -0.97567329 0.00075924 0.13D-03 0.15D-03 12.84
|
|
3 1 1 1.23760256 -0.99762989 -295.78800643 -0.00088763 -0.00069570 0.19D-05 0.31D-06 21.79
|
|
4 1 1 1.23764655 -0.99764828 -295.78802482 -0.00001839 0.00000468 0.15D-07 0.63D-08 30.78
|
|
5 1 1 1.23764851 -0.99764893 -295.78802547 -0.00000064 -0.00000472 0.23D-09 0.46D-10 39.69
|
|
6 1 1 1.23764876 -0.99764900 -295.78802553 -0.00000007 0.00000004 0.34D-11 0.83D-12 48.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23764876 -0.92635437 -295.71673091
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00416142 0.00180912
|
|
Space S -0.18662662 0.07000905
|
|
Space P -0.73556633 0.16583059
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 16.6% 14.7%
|
|
P 0.3% 59.3% 0.5%
|
|
|
|
Initialization: 2.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180912 gnorms= 0.07000905 gnormp= 0.16583059 gnorm= 1.23764876
|
|
ecorri= -0.00416142 ecorrs= -0.18662662 ecorrp= -0.73556633 ecorr= -0.99764900
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9238518
|
|
22222/222\222/022\ 0.1913945
|
|
222220222022220222 -0.1773957
|
|
2222/0222\2222/22\ 0.1300407
|
|
222222222222200220 -0.1291802
|
|
2222/\2222222/\220 0.0834471
|
|
2222//2222222\\220 0.0818494
|
|
222220222222200222 -0.0575271
|
|
22222/222/222\022\ -0.0560236
|
|
|
|
|
|
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 0.00180912 -0.00416142 0.98868555
|
|
Singles 0.07000905 -0.18662659 -0.40197974
|
|
Pairs 0.16583059 -0.73556630 -1.58435480
|
|
Total 1.23764876 -0.92635431 -0.99764900
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79037654
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.99999534
|
|
One electron energy -820.49404866
|
|
Two electron energy 311.84834841
|
|
Virial quotient -1.00267129
|
|
Correlation energy -0.99764900
|
|
!RSPT2 STATE 1.1 Energy -295.788025534909
|
|
|
|
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> -295.608412481431
|
|
|
|
Correlation energy -1.01244116
|
|
!RSPT3 STATE 1.1 Energy -295.802817700564
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 1630.63 550.23 532.67 519.57 3.41 24.63 0.01
|
|
REAL TIME * 1651.65 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: 2 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 350 conf 610 CSFs
|
|
N elec internal: 36606 conf 88770 CSFs
|
|
N-1 el internal: 75260 conf 358244 CSFs
|
|
N-2 el internal: 40780 conf 348877 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.68032519
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 358244
|
|
|
|
Number of internal configurations: 11068
|
|
Number of singly external configurations: 13305178
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 15137036
|
|
Total number of uncontracted configurations: 2002814725
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34739106
|
|
Zeroth-order valence energy: -15.37991483
|
|
Zeroth-order total energy: -150.86963118
|
|
First-order energy: -143.81069401
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.68 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.08453061 -0.02535918 -294.70568438 -0.02535918 -0.94804182 0.85D-01 0.17D+00 3.70
|
|
2 1 1 1.25051977 -1.02190999 -295.70223518 -0.99655080 0.00189559 0.21D-03 0.15D-03 12.63
|
|
3 1 1 1.24982996 -1.02266261 -295.70298780 -0.00075262 -0.00081034 0.29D-05 0.38D-06 21.60
|
|
4 1 1 1.24989515 -1.02268906 -295.70301425 -0.00002645 0.00001654 0.30D-07 0.75D-08 30.57
|
|
5 1 1 1.24989730 -1.02268978 -295.70301498 -0.00000072 -0.00000631 0.57D-09 0.59D-10 39.46
|
|
6 1 1 1.24989760 -1.02268987 -295.70301506 -0.00000009 0.00000019 0.12D-10 0.11D-11 48.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24989760 -0.94772059 -295.62804578
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00397434 0.00197793
|
|
Space S -0.21326868 0.08343571
|
|
Space P -0.73047758 0.16448396
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 16.4% 14.8%
|
|
P 0.3% 59.7% 0.5%
|
|
|
|
Initialization: 2.4%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 48.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197793 gnorms= 0.08343571 gnormp= 0.16448396 gnorm= 1.24989760
|
|
ecorri= -0.00397434 ecorrs= -0.21326868 ecorrp= -0.73047758 ecorr= -1.02268987
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222202/\ 0.9006665
|
|
22222022/\22220222 -0.1926324
|
|
22222/222\22/2022\ -0.1527146
|
|
2222202222222//2\\ -0.1158149
|
|
2222222222222002/\ -0.1042519
|
|
2222//2222222202\\ 0.0974299
|
|
222220222222/\0222 -0.0969694
|
|
222220222222/2\220 0.0883370
|
|
222/20222\2222/22\ -0.0818354
|
|
2222//2222222\\2/\ 0.0815212
|
|
22222/222\222/02\2 -0.0774724
|
|
2222/\2222222/\2/\ 0.0659323
|
|
2222/0222\2222/2\2 -0.0623290
|
|
22222/222\2222/2\0 0.0596197
|
|
22222/222/22\2022\ 0.0578721
|
|
2222/022\22222/22\ -0.0532999
|
|
2222202222222022/\ -0.0523273
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00197793 -0.00397433 1.01411234
|
|
Singles 0.08343571 -0.21326862 -0.46027846
|
|
Pairs 0.16448396 -0.73047756 -1.57652375
|
|
Total 1.24989760 -0.94772051 -1.02268987
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.68032519
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.96067875
|
|
One electron energy -820.62321013
|
|
Two electron energy 312.06252036
|
|
Virial quotient -1.00251673
|
|
Correlation energy -1.02268987
|
|
!RSPT2 STATE 1.2 Energy -295.703015061880
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -295.503630314257
|
|
|
|
Correlation energy -1.02904707
|
|
!RSPT3 STATE 1.2 Energy -295.709372262635
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 2157.07 526.43 550.23 532.67 519.57 3.41 24.63 0.01
|
|
REAL TIME * 2183.57 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.709372262635
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.70937226 -295.80281770 -295.70926357 -295.80234812 -294.68032519
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|