1713 lines
72 KiB
Plaintext
1713 lines
72 KiB
Plaintext
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Working directory : /state/partition2/1196086/molpro.KI2ScOXRG2/
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Global scratch directory : /state/partition2/1196086/molpro.KI2ScOXRG2/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196086/molpro.KI2ScOXRG2/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,tetrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag and triplet 1B1u,2B1u calculation
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memory,2000,m
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file,2,tetra_sa3cas9_avtz_3b1u.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,6,4,4,1,5,2,3,2
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closed,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,5,2
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state,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,42,5,2}
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{RS3,shift=0.3
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wf,42,5,2
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state,1,2}
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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,42,5,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,2
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * tetrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag and triplet 1B1u,2B1u calculati
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64 bit serial version DATE: 23-Jan-22 TIME: 22:32:51
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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_sa3cas9_avtz_3b1u.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 0.00000000 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(1:3) = -294.79410300 -294.65074689 -294.59852359
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -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: 7.61 SEC, REAL TIME: 9.17 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.82 SEC, REAL TIME: 3.47 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 * 25.69 25.56 0.01
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REAL TIME * 29.16 SEC
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DISK USED * 3.19 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 6 0 4 0 5 0 3 0 )
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Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
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Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=5
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Number of states: 2
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Number of CSFs: 858 (1140 determinants, 4536 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1132 ( 0 closed/active, 896 closed/virtual, 0 active/active, 236 active/virtual )
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Total number of variables: 5212
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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 14 49 0 -294.68112449 -294.68112449 -0.00000000 0.00003972 0.00000001 0.00000002 0.15E-03 2.10
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07)
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Final energy: -294.68112449
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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 0.99921
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2.1 2.00000 0.00000 1 1 s 1.00024
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3.1 2.00000 0.00000 1 2 s 0.39732 3 2 s 0.77725
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4.1 2.00000 0.00000 1 2 s 0.66273 3 2 s -0.30015 3 1 py -0.34735 3 1 pz 0.51375
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7 1 s 0.34718
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5.1 2.00000 0.00000 1 1 pz 0.53515 3 2 s 0.25101 3 1 py 0.55623 7 1 s 0.50026
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7 3 s -0.28019
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6.1 2.00000 0.00000 1 1 pz -0.36916 3 2 s 0.27862 3 1 pz 0.75937 7 1 s -0.56351
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7 3 s 0.26984
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1.2 1.00000 0.00000 1 1 px 0.43568 3 1 px 0.68551
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2.2 1.00000 0.00000 1 1 px 0.87626 3 1 px -0.60172
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3.2 1.00000 0.00000 1 1 px 0.35752 3 1 px 0.99674 3 3 px -0.84870 3 4 px -0.26430
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4.2 1.00000 0.00000 1 1 px -1.15322 1 3 px 1.25038 1 4 px 0.40716 3 1 px 0.36422
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3 3 px -0.46489 3 4 px -0.33980
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1.3 2.00000 0.00000 3 1 s 0.99927
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2.3 2.00000 0.00000 3 2 s 0.89152
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3.3 2.00000 0.00000 1 1 py 0.57179 3 1 py -0.45098 3 1 pz 0.68475
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4.3 2.00000 0.00000 3 1 py 0.73985 3 1 pz 0.53816
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1.4 1.00000 0.00000 3 1 px 0.88486
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1.5 2.00000 0.00000 3 1 s 0.99918
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2.5 2.00000 0.00000 1 1 s 1.00066
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3.5 2.00000 0.00000 1 2 s 0.69093 3 2 s 0.61997
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4.5 2.00000 0.00000 1 2 s 0.28201 1 1 pz 0.64042 3 2 s -0.39888 7 1 s 0.78395
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7 3 s -0.44199
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5.5 2.00000 0.00000 1 2 s -0.39151 1 1 pz 0.29743 3 2 s 0.55055 3 4 s 0.32194
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3 5 s 0.60588 3 1 py 0.71122
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1.6 1.00000 0.00000 1 1 px 0.71577 3 1 px 0.55470
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2.6 1.00000 0.00000 1 1 px -0.75075 3 1 px 1.07230
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1.7 2.00000 0.00000 3 1 s 0.99833
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2.7 2.00000 0.00000 1 1 py 0.50841 3 2 s 0.80484 3 1 pz 0.30028 3 3 pz -0.28344
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3.7 2.00000 0.00000 1 1 py -0.47727 3 2 s 0.38058 3 5 s 0.34012 3 1 py 0.87922
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1.8 1.00000 0.00000 3 1 px 1.06066
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2.8 1.00000 0.00000 1 2 d2- 0.40276 1 3 d2- 0.25862 3 1 px -1.11231 3 3 px 0.86284
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3 4 px 0.29353
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CI Coefficients of symmetry 1
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=============================
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2000 2 20 00 0.92472016
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2000 0 20 20 -0.17212041
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2200 2 00 00 -0.13665886
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2b00 a b0 a0 0.10788155
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2a00 b a0 b0 0.10788155
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2a00 b b0 a0 -0.08093976
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2b00 a a0 b0 -0.08093976
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b000 a 2b a0 0.07657690
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a000 b 2a b0 0.07657690
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ab00 2 ba 00 -0.06683582
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ba00 2 ab 00 -0.06683582
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2000 2 00 20 -0.06262646
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b000 a 2a b0 -0.05514296
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a000 b 2b a0 -0.05514296
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Energy: -294.79410307
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CI Coefficients of symmetry 5
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=============================
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2000 a 20 a0 0.73818016 -0.53050814
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2a00 2 a0 00 0.55230739 0.71815676
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a000 2 2a 00 0.19804877 0.02450536
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aa00 b 20 a0 -0.02131922 0.17616469
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2000 a aa b0 0.02342883 -0.17091809
|
|
2a00 0 a0 20 -0.12548894 -0.08131650
|
|
2200 a 00 a0 -0.12512261 0.01424918
|
|
2000 a ba a0 -0.08454477 0.12448669
|
|
ab00 a 20 a0 0.07612315 -0.11944686
|
|
2a00 2 0a 00 -0.03298782 -0.11451353
|
|
a200 2 a0 00 0.02464474 0.11390113
|
|
ba00 a 20 a0 0.00079969 -0.10590021
|
|
2000 a ab a0 -0.01217084 0.09150950
|
|
ba00 a ab a0 -0.08114120 -0.01978387
|
|
ab00 a ba a0 -0.07714128 0.05436055
|
|
a000 0 2a 20 -0.07478998 -0.01415164
|
|
2000 b aa a0 0.07328677 -0.04507810
|
|
0a00 2 a0 20 -0.03540137 -0.07113372
|
|
aa00 b aa b0 -0.06884691 -0.04334349
|
|
a000 2 a0 20 -0.06241039 -0.06264184
|
|
2a00 0 2a 00 0.04766919 0.06109196
|
|
a200 2 0a 00 -0.05941512 -0.04050907
|
|
aa00 a 20 b0 -0.05560362 0.04918237
|
|
2a00 0 a2 00 -0.02861430 -0.05446859
|
|
aa00 b ab a0 0.03328652 0.05396450
|
|
ba00 a aa b0 0.03274492 0.05342487
|
|
2000 a 02 a0 -0.04538740 0.05161691
|
|
|
|
Energy: -294.65074682 -294.59852359
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.794103074519
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.43257145
|
|
One electron energy -821.11368484
|
|
Two electron energy 313.46190706
|
|
Virial ratio 2.00122789
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -294.650746817126
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.88696877
|
|
One electron energy -820.90871912
|
|
Two electron energy 313.40029759
|
|
Virial ratio 1.99919894
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.5
|
|
=====================
|
|
!MCSCF STATE 2.5 Energy -294.598523588632
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.78082023
|
|
One electron energy -820.67423342
|
|
Two electron energy 313.21803512
|
|
Virial ratio 1.99938159
|
|
|
|
!MCSCF STATE 2.5 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 -15.64512 3 1 s 0.99921
|
|
2.1 2.00000 -11.32054 1 1 s 1.00024
|
|
3.1 2.00000 -1.43505 1 2 s 0.39732 3 2 s 0.77725
|
|
4.1 2.00000 -0.95476 1 2 s 0.66273 3 2 s -0.30015 3 1 py -0.34735 3 1 pz 0.51375
|
|
7 1 s 0.34718
|
|
5.1 2.00000 -0.74578 1 1 pz 0.53515 3 2 s 0.25101 3 1 py 0.55623 7 1 s 0.50026
|
|
7 3 s -0.28019
|
|
6.1 2.00000 -0.52059 1 1 pz -0.36916 3 2 s 0.27862 3 1 pz 0.75937 7 1 s -0.56351
|
|
7 3 s 0.26984
|
|
1.2 1.90571 -0.61482 1 1 px 0.42700 3 1 px 0.67534
|
|
2.2 0.38551 0.03694 1 1 px 0.71693 3 1 px -0.51575
|
|
3.2 0.00518 0.52555 1 1 px 1.10080 1 3 px -0.83051 3 1 px 0.46256 3 3 px -0.32596
|
|
4.2 0.00859 0.71989 1 1 px -0.71225 1 3 px 0.90452 1 4 px 0.41932 3 1 px 1.01098
|
|
3 3 px -0.90234 3 4 px -0.41699
|
|
1.3 2.00000 -15.64515 3 1 s 0.99927
|
|
2.3 2.00000 -1.33093 3 2 s 0.89152
|
|
3.3 2.00000 -0.78473 1 1 py 0.57179 3 1 py -0.45098 3 1 pz 0.68475
|
|
4.3 2.00000 -0.55990 3 1 py 0.73985 3 1 pz 0.53816
|
|
1.4 1.57992 -0.44154 3 1 px 0.88486
|
|
1.5 2.00000 -15.64430 3 1 s 0.99918
|
|
2.5 2.00000 -11.32056 1 1 s 1.00066
|
|
3.5 2.00000 -1.18295 1 2 s 0.69093 3 2 s 0.61997
|
|
4.5 2.00000 -0.69222 1 2 s 0.28201 1 1 pz 0.64042 3 2 s -0.39888 7 1 s 0.78395
|
|
7 3 s -0.44199
|
|
5.5 2.00000 -0.52810 1 2 s -0.39151 1 1 pz 0.29743 3 2 s 0.55055 3 4 s 0.32194
|
|
3 5 s 0.60588 3 1 py 0.71122
|
|
1.6 1.59924 -0.38413 1 1 px 0.71207 3 1 px 0.55997
|
|
2.6 0.08967 0.31020 1 1 px -0.75427 3 1 px 1.06956
|
|
1.7 2.00000 -15.64431 3 1 s 0.99833
|
|
2.7 2.00000 -1.02045 1 1 py 0.50841 3 2 s 0.80484 3 1 pz 0.30028 3 3 pz -0.28344
|
|
3.7 2.00000 -0.41309 1 1 py -0.47727 3 2 s 0.38058 3 5 s 0.34012 3 1 py 0.87922
|
|
1.8 0.41896 -0.01538 3 1 px 0.92962
|
|
2.8 0.00723 0.90751 1 2 d2- 0.39485 1 3 d2- 0.25555 3 1 px -1.22394 3 3 px 0.84691
|
|
3 4 px 0.28370
|
|
|
|
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
|
|
=============================
|
|
|
|
2000 2 20 00 0.92461911
|
|
2000 0 20 20 -0.16689861
|
|
2200 2 00 00 -0.12896720
|
|
2b00 a b0 a0 0.10393163
|
|
2a00 b a0 b0 0.10393163
|
|
2a00 b b0 a0 -0.07950173
|
|
2b00 a a0 b0 -0.07950173
|
|
b000 a 2b a0 0.07516533
|
|
a000 b 2a b0 0.07516533
|
|
ab00 2 ba 00 -0.06479144
|
|
ba00 2 ab 00 -0.06479144
|
|
2000 2 00 20 -0.06338640
|
|
b000 a 2a b0 -0.05364767
|
|
a000 b 2b a0 -0.05364767
|
|
|
|
Energy: -294.79410307
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
2000 a 20 a0 0.73477463 -0.53083237
|
|
2a00 2 a0 00 0.54687234 0.71482130
|
|
a000 2 2a 00 0.19796084 0.02458517
|
|
aa00 b 20 a0 -0.02062028 0.17347688
|
|
2000 a aa b0 0.02302049 -0.16946334
|
|
2000 a ba a0 -0.08093199 0.12118464
|
|
2a00 0 a0 20 -0.12065238 -0.07853144
|
|
2200 a 00 a0 -0.11825986 0.01204967
|
|
ab00 a 20 a0 0.07524390 -0.11694263
|
|
2a00 2 0a 00 -0.03585539 -0.11656959
|
|
a200 2 a0 00 0.02203808 0.10738351
|
|
ba00 a 20 a0 -0.00114822 -0.10295742
|
|
2000 a ab a0 -0.01565831 0.09225017
|
|
ba00 a ab a0 -0.07856493 -0.01925106
|
|
ab00 a ba a0 -0.07392851 0.05203754
|
|
2000 b aa a0 0.07356982 -0.04397147
|
|
a000 0 2a 20 -0.07259245 -0.01375266
|
|
2000 a 20 0a -0.07244851 0.02795103
|
|
200a 2 a0 00 -0.07215313 -0.04803373
|
|
0a00 2 a0 20 -0.03365695 -0.06859626
|
|
aa00 b aa b0 -0.06655654 -0.04215490
|
|
a000 2 a0 20 -0.06134665 -0.05899896
|
|
2a00 0 2a 00 0.04784825 0.06070932
|
|
20a0 2 a0 00 0.02650674 0.05899814
|
|
a200 2 0a 00 -0.05652191 -0.03941740
|
|
2a00 0 a2 00 -0.02805211 -0.05365454
|
|
aa00 a 20 b0 -0.05347540 0.04642316
|
|
ba00 a aa b0 0.03162597 0.05167267
|
|
2000 a 02 a0 -0.04537455 0.05143947
|
|
aa00 b ab a0 0.03224189 0.05141785
|
|
|
|
Energy: -294.65074682 -294.59852359
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 * 29.24 3.55 25.56 0.01
|
|
REAL TIME * 33.12 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.22 sec, npass= 1 Memory used: 3.24 MW
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.79410307
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 27478790
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 30116956
|
|
Total number of uncontracted configurations: 2041683472
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.79D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -23.15367756
|
|
Zeroth-order total energy: -158.64307718
|
|
First-order energy: -136.15102590
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.72 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4534217 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 1.08228809 -0.02468643 -294.81878950 -0.02468643 -0.92220020 0.82D-01 0.16D+00 84.24
|
|
2 1 1 1.24174630 -0.99773568 -295.79183876 -0.97304926 0.00209370 0.13D-03 0.28D-03 119.81
|
|
3 1 1 1.24115064 -0.99886902 -295.79297209 -0.00113333 -0.00099718 0.70D-05 0.17D-05 155.12
|
|
4 1 1 1.24125300 -0.99892313 -295.79302620 -0.00005411 0.00004906 0.59D-07 0.16D-06 190.30
|
|
5 1 1 1.24125311 -0.99892378 -295.79302685 -0.00000065 -0.00001918 0.64D-08 0.17D-08 225.40
|
|
6 1 1 1.24125496 -0.99892435 -295.79302743 -0.00000058 0.00000119 0.81D-10 0.19D-09 260.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24125496 -0.92654786 -295.72065094
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00930742 0.00432808
|
|
Space S -0.21791803 0.08102391
|
|
Space P -0.69932241 0.15590297
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 27.2%
|
|
S 18.3% 11.4%
|
|
P 0.1% 36.9% 0.1%
|
|
|
|
Initialization: 3.3%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 260.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00432808 gnorms= 0.08102391 gnormp= 0.15590297 gnorm= 1.24125496
|
|
ecorri= -0.00930742 ecorrs= -0.21791803 ecorrp= -0.69932241 ecorr= -0.99892435
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220002222222202200 0.9246191
|
|
22222/00222\222/022\0 0.1834337
|
|
222220002220222202220 -0.1668983
|
|
222222002222222002200 -0.1289669
|
|
2222/000222\2222/22\0 0.1288133
|
|
2222/\002222222/\2200 0.0847434
|
|
2222//002222222\\2200 0.0776641
|
|
222220002222222002220 -0.0633855
|
|
|
|
|
|
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 0.00432808 -0.00930742 0.97885473
|
|
Singles 0.08102391 -0.21791790 -0.46988088
|
|
Pairs 0.15590297 -0.69932191 -1.50789820
|
|
Total 1.24125496 -0.92654722 -0.99892435
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79410307
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.01759206
|
|
One electron energy -820.55775710
|
|
Two electron energy 311.90705496
|
|
Virial quotient -1.00262844
|
|
Correlation energy -0.99892435
|
|
!RSPT2 STATE 1.1 Energy -295.793027426103
|
|
|
|
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> -295.605822431052
|
|
|
|
Correlation energy -1.00755044
|
|
!RSPT3 STATE 1.1 Energy -295.801653512951
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 * 5671.91 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 5689.15 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: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.65074682
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 51155505
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 53962933
|
|
Total number of uncontracted configurations: 3934707632
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.98D-02 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -22.57593476
|
|
Zeroth-order total energy: -158.06533438
|
|
First-order energy: -136.58541244
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.07835436 -0.02350631 -294.67425313 -0.02350631 -0.90989372 0.78D-01 0.16D+00 155.05
|
|
2 1 1 1.23958384 -0.98321966 -295.63396647 -0.95971335 0.00200814 0.16D-03 0.36D-03 216.25
|
|
3 1 1 1.23901660 -0.98457718 -295.63532400 -0.00135753 -0.00118829 0.12D-04 0.26D-05 276.97
|
|
4 1 1 1.23913715 -0.98464693 -295.63539375 -0.00006975 0.00006072 0.11D-06 0.34D-06 337.45
|
|
5 1 1 1.23914041 -0.98464900 -295.63539582 -0.00000207 -0.00002835 0.18D-07 0.39D-08 397.80
|
|
6 1 1 1.23914307 -0.98464985 -295.63539667 -0.00000085 0.00000175 0.24D-09 0.75D-09 457.87
|
|
7 1 1 1.23914341 -0.98464995 -295.63539677 -0.00000010 -0.00000095 0.51D-10 0.12D-10 517.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23914341 -0.91290693 -295.56365375
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00813778 0.00382822
|
|
Space S -0.20124943 0.07710986
|
|
Space P -0.70351972 0.15820533
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 26.6%
|
|
S 17.4% 23.3%
|
|
P 0.1% 28.6% 0.1%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 518.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00382822 gnorms= 0.07710986 gnormp= 0.15820533 gnorm= 1.23914341
|
|
ecorri= -0.00813778 ecorrs= -0.20124943 ecorrp= -0.70351972 ecorr= -0.98464995
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222000222/2222022/0 0.7347726
|
|
22222/002222222/02200 0.5468751
|
|
2222/00022222222/2200 0.1979611
|
|
22222/002220222/02220 -0.1206529
|
|
22222200222/2220022/0 -0.1182599
|
|
22222000222/222\/22/0 -0.1092486
|
|
2222//00222\222//22\0 -0.0890456
|
|
2222/00022202222/2220 -0.0725926
|
|
22222000222/22220220/ -0.0724485
|
|
2222200/2222222/02200 -0.0721534
|
|
2222/\00222/222/\22/0 0.0691515
|
|
2222//00222/2222022\0 -0.0617477
|
|
2222/0002222222/02220 -0.0613469
|
|
2222//00222/222\\22/0 0.0591070
|
|
2222/20022222220/2200 -0.0565221
|
|
2222//00222\222\/22/0 0.0540323
|
|
2222/\00222/2222022/0 0.0540172
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00382822 -0.00813778 0.96709540
|
|
Singles 0.07710986 -0.20124945 -0.43413024
|
|
Pairs 0.15820533 -0.70351976 -1.51761512
|
|
Total 1.23914341 -0.91290699 -0.98464995
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.65074682
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.49700438
|
|
One electron energy -820.45239970
|
|
Two electron energy 311.95932823
|
|
Virial quotient -1.00046834
|
|
Correlation energy -0.98464995
|
|
!RSPT2 STATE 1.5 Energy -295.635396769252
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -295.450694430830
|
|
|
|
Correlation energy -0.99124992
|
|
!RSPT3 STATE 1.5 Energy -295.641996741262
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 * 13636.28 7964.36 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 13677.55 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.59852359
|
|
1 -294.65074682
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.94D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 51155505
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 53962933
|
|
Total number of uncontracted configurations: 3934707632
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -22.65991869
|
|
Zeroth-order total energy: -158.14931831
|
|
First-order energy: -136.44920528
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 2 1.08950598 -0.02685179 -294.62537538 -0.02685179 -0.92714328 0.90D-01 0.16D+00 332.95
|
|
2 1 2 1.25205956 -1.00631276 -295.60483635 -0.97946097 0.00167127 0.16D-03 0.37D-03 394.45
|
|
3 1 2 1.25197057 -1.00782729 -295.60635088 -0.00151452 -0.00120087 0.12D-04 0.25D-05 455.71
|
|
4 1 2 1.25209258 -1.00789740 -295.60642099 -0.00007011 0.00005293 0.10D-06 0.36D-06 516.87
|
|
5 1 2 1.25209909 -1.00790047 -295.60642405 -0.00000307 -0.00002837 0.21D-07 0.35D-08 577.54
|
|
6 1 2 1.25210187 -1.00790135 -295.60642494 -0.00000089 0.00000146 0.21D-09 0.93D-09 637.98
|
|
7 1 2 1.25210240 -1.00790151 -295.60642510 -0.00000016 -0.00000097 0.72D-10 0.10D-10 698.27
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.25210240 -0.93227079 -295.53079438
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00908695 0.00459058
|
|
Space S -0.21856927 0.08860126
|
|
Space P -0.70461457 0.15891056
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 45.2%
|
|
S 13.0% 17.4%
|
|
P 0.0% 21.3% 0.0%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 698.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00459058 gnorms= 0.08860126 gnormp= 0.15891056 gnorm= 1.25210240
|
|
ecorri= -0.00908695 ecorrs= -0.21856927 ecorrp= -0.70461457 ecorr= -1.00790151
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/002222222/02200 0.7148214
|
|
22222000222/2222022/0 -0.5308323
|
|
2222//00222\2222022/0 0.2314169
|
|
22222000222/222//22\0 -0.1956790
|
|
22222000222/222\/22/0 0.1167815
|
|
22222/0022222220/2200 -0.1165704
|
|
2222/2002222222/02200 0.1073844
|
|
22222/002220222/02220 -0.0785307
|
|
22220/002222222/02220 -0.0685968
|
|
2222//00222\222//22\0 -0.0642080
|
|
22222/0022202222/2200 0.0607104
|
|
2222/0002222222/02220 -0.0589995
|
|
222220/02222222/02200 0.0589982
|
|
2222//00222/222\\22/0 -0.0565739
|
|
22222/002220222/22200 -0.0536552
|
|
2222//00222/2222022\0 0.0536040
|
|
22222000222/2220222/0 0.0514387
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00459058 -0.00908695 0.98825330
|
|
Singles 0.08860126 -0.21856928 -0.47260154
|
|
Pairs 0.15891056 -0.70461460 -1.52355327
|
|
Total 1.25210240 -0.93227083 -1.00790151
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59852359
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.43147073
|
|
One electron energy -820.27404838
|
|
Two electron energy 311.80994858
|
|
Virial quotient -1.00059220
|
|
Correlation energy -1.00790151
|
|
!RSPT2 STATE 2.5 Energy -295.606425095686
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -295.401179819659
|
|
|
|
Correlation energy -1.00500789
|
|
!RSPT3 STATE 2.5 Energy -295.603531482978
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 * 21769.11 8132.83 7964.36 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 21835.14 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 1
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.79410307
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 27478790
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 30116956
|
|
Total number of uncontracted configurations: 2041683472
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.79D-02 FXMAX= 0.27D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -15.79653695
|
|
Zeroth-order total energy: -151.28593657
|
|
First-order energy: -143.50816651
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.57 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4534217 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 1.07743139 -0.02322942 -294.81733249 -0.02322942 -0.91585840 0.77D-01 0.16D+00 79.48
|
|
2 1 1 1.23593850 -0.98953278 -295.78363585 -0.96630336 0.00205332 0.12D-03 0.27D-03 114.36
|
|
3 1 1 1.23533422 -0.99061306 -295.78471614 -0.00108029 -0.00095761 0.64D-05 0.16D-05 149.02
|
|
4 1 1 1.23543308 -0.99066466 -295.78476773 -0.00005160 0.00004681 0.53D-07 0.14D-06 183.59
|
|
5 1 1 1.23543244 -0.99066502 -295.78476810 -0.00000036 -0.00001788 0.52D-08 0.15D-08 218.11
|
|
6 1 1 1.23543421 -0.99066557 -295.78476865 -0.00000055 0.00000109 0.66D-10 0.15D-09 252.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23543421 -0.92003531 -295.71413838
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00903391 0.00401425
|
|
Space S -0.21287061 0.07623406
|
|
Space P -0.69813078 0.15518590
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 26.9%
|
|
S 18.5% 11.5%
|
|
P 0.1% 37.5% 0.1%
|
|
|
|
Initialization: 2.7%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 252.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00401425 gnorms= 0.07623406 gnormp= 0.15518590 gnorm= 1.23543421
|
|
ecorri= -0.00903391 ecorrs= -0.21287061 ecorrp= -0.69813078 ecorr= -0.99066557
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220002222222202200 0.9246191
|
|
22222/00222\222/022\0 0.1834337
|
|
222220002220222202220 -0.1668983
|
|
222222002222222002200 -0.1289669
|
|
2222/000222\2222/22\0 0.1288133
|
|
2222/\002222222/\2200 0.0847434
|
|
2222//002222222\\2200 0.0776641
|
|
222220002222222002220 -0.0633855
|
|
|
|
|
|
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 0.00401425 -0.00903391 0.97121008
|
|
Singles 0.07623406 -0.21287048 -0.45842485
|
|
Pairs 0.15518590 -0.69813034 -1.50345080
|
|
Total 1.23543421 -0.92003473 -0.99066557
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.79410307
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.01684907
|
|
One electron energy -820.57466015
|
|
Two electron energy 311.93221680
|
|
Virial quotient -1.00260297
|
|
Correlation energy -0.99066557
|
|
!RSPT2 STATE 1.1 Energy -295.784768646068
|
|
|
|
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> -295.610038694610
|
|
|
|
Correlation energy -1.00803455
|
|
!RSPT3 STATE 1.1 Energy -295.802137628216
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 * 27322.02 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 27400.09 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)
|
|
|
|
|
|
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: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.65074682
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.37D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 51155505
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 53962933
|
|
Total number of uncontracted configurations: 3934707632
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.98D-02 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -15.51618276
|
|
Zeroth-order total energy: -151.00558237
|
|
First-order energy: -143.64516444
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.08 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 1.06865299 -0.02059590 -294.67134271 -0.02059590 -0.89590821 0.69D-01 0.16D+00 155.50
|
|
2 1 1 1.22740910 -0.96555888 -295.61630570 -0.94496299 0.00192907 0.14D-03 0.30D-03 216.73
|
|
3 1 1 1.22681028 -0.96675584 -295.61750266 -0.00119696 -0.00105844 0.85D-05 0.21D-05 277.52
|
|
4 1 1 1.22692154 -0.96681658 -295.61756340 -0.00006074 0.00005210 0.74D-07 0.22D-06 338.03
|
|
5 1 1 1.22692137 -0.96681731 -295.61756412 -0.00000073 -0.00002267 0.92D-08 0.22D-08 398.46
|
|
6 1 1 1.22692362 -0.96681801 -295.61756483 -0.00000071 0.00000133 0.10D-09 0.31D-09 458.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22692362 -0.89874093 -295.54948774
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00768738 0.00334468
|
|
Space S -0.19120682 0.06752476
|
|
Space P -0.69984673 0.15605418
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 30.1%
|
|
S 16.7% 21.9%
|
|
P 0.1% 26.9% 0.1%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 458.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00334468 gnorms= 0.06752476 gnormp= 0.15605418 gnorm= 1.22692362
|
|
ecorri= -0.00768738 ecorrs= -0.19120682 ecorrp= -0.69984673 ecorr= -0.96681801
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222000222/2222022/0 0.7347726
|
|
22222/002222222/02200 0.5468751
|
|
2222/00022222222/2200 0.1979611
|
|
22222/002220222/02220 -0.1206529
|
|
22222200222/2220022/0 -0.1182599
|
|
22222000222/222\/22/0 -0.1092486
|
|
2222//00222\222//22\0 -0.0890456
|
|
2222/00022202222/2220 -0.0725926
|
|
22222000222/22220220/ -0.0724485
|
|
2222200/2222222/02200 -0.0721534
|
|
2222/\00222/222/\22/0 0.0691515
|
|
2222//00222/2222022\0 -0.0617477
|
|
2222/0002222222/02220 -0.0613469
|
|
2222//00222/222\\22/0 0.0591070
|
|
2222/20022222220/2200 -0.0565221
|
|
2222//00222\222\/22/0 0.0540323
|
|
2222/\00222/2222022/0 0.0540172
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00334468 -0.00768737 0.95027779
|
|
Singles 0.06752476 -0.19120665 -0.41138021
|
|
Pairs 0.15605418 -0.69984609 -1.50571560
|
|
Total 1.22692362 -0.89874011 -0.96681801
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.65074682
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.48389690
|
|
One electron energy -820.45494959
|
|
Two electron energy 311.97971005
|
|
Virial quotient -1.00045237
|
|
Correlation energy -0.96681801
|
|
!RSPT2 STATE 1.5 Energy -295.617564831479
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -295.457589729725
|
|
|
|
Correlation energy -0.98993431
|
|
!RSPT3 STATE 1.5 Energy -295.640681130493
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 35218.79 7896.77 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 35317.89 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 295 ( 54 28 42 22 55 30 43 21 )
|
|
|
|
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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -294.59852359
|
|
1 -294.65074682
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.94D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 51155505
|
|
Number of doubly external configurations: 2408986
|
|
Total number of contracted configurations: 53962933
|
|
Total number of uncontracted configurations: 3934707632
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.23D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34707432
|
|
Zeroth-order valence energy: -15.61994069
|
|
Zeroth-order total energy: -151.10934031
|
|
First-order energy: -143.48918328
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5594753 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 2 1.07625505 -0.02287651 -294.62140010 -0.02287651 -0.91002147 0.76D-01 0.16D+00 332.90
|
|
2 1 2 1.23573276 -0.98404792 -295.58257151 -0.96117141 0.00163977 0.13D-03 0.31D-03 394.13
|
|
3 1 2 1.23557506 -0.98537916 -295.58390275 -0.00133123 -0.00106180 0.85D-05 0.19D-05 454.82
|
|
4 1 2 1.23568582 -0.98543935 -295.58396294 -0.00006019 0.00004571 0.67D-07 0.22D-06 515.24
|
|
5 1 2 1.23568764 -0.98544066 -295.58396425 -0.00000131 -0.00002240 0.95D-08 0.20D-08 575.71
|
|
6 1 2 1.23568992 -0.98544138 -295.58396497 -0.00000072 0.00000112 0.94D-10 0.33D-09 635.77
|
|
7 1 2 1.23569012 -0.98544143 -295.58396502 -0.00000006 -0.00000065 0.18D-10 0.36D-11 695.89
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.23569012 -0.91473440 -295.51325799
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00846914 0.00382986
|
|
Space S -0.20564262 0.07537577
|
|
Space P -0.70062264 0.15648449
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 45.3%
|
|
S 12.9% 17.3%
|
|
P 0.0% 21.3% 0.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 695.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00382986 gnorms= 0.07537577 gnormp= 0.15648449 gnorm= 1.23569012
|
|
ecorri= -0.00846914 ecorrs= -0.20564262 ecorrp= -0.70062264 ecorr= -0.98544143
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/002222222/02200 0.7148214
|
|
22222000222/2222022/0 -0.5308323
|
|
2222//00222\2222022/0 0.2314169
|
|
22222000222/222//22\0 -0.1956790
|
|
22222000222/222\/22/0 0.1167815
|
|
22222/0022222220/2200 -0.1165704
|
|
2222/2002222222/02200 0.1073844
|
|
22222/002220222/02220 -0.0785307
|
|
22220/002222222/02220 -0.0685968
|
|
2222//00222\222//22\0 -0.0642080
|
|
22222/0022202222/2200 0.0607104
|
|
2222/0002222222/02220 -0.0589995
|
|
222220/02222222/02200 0.0589982
|
|
2222//00222/222\\22/0 -0.0565739
|
|
22222/002220222/22200 -0.0536552
|
|
2222//00222/2222022\0 0.0536040
|
|
22222000222/2220222/0 0.0514387
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00382986 -0.00846914 0.96719390
|
|
Singles 0.07537577 -0.20564263 -0.44307673
|
|
Pairs 0.15648449 -0.70062266 -1.50955860
|
|
Total 1.23569012 -0.91473443 -0.98544143
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.59852359
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.41408994
|
|
One electron energy -820.26902306
|
|
Two electron energy 311.82738333
|
|
Virial quotient -1.00057504
|
|
Correlation energy -0.98544143
|
|
!RSPT2 STATE 2.5 Energy -295.583965023293
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -295.410911675489
|
|
|
|
Correlation energy -1.00386000
|
|
!RSPT3 STATE 2.5 Energy -295.602383591934
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 979.97 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 43423.31 8204.52 7896.77 5552.91 8132.83 7964.36 5642.67 3.55 25.56 0.01
|
|
REAL TIME * 43546.53 SEC
|
|
DISK USED * 3.19 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.602383591934
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-295.60238359 -295.64068113 -295.80213763 -295.60353148 -295.64199674 -295.80165351 -294.59852359
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|