1334 lines
56 KiB
Plaintext
1334 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196122/molpro.iJPzWKk662/
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Global scratch directory : /state/partition1/1196122/molpro.iJPzWKk662/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196122/molpro.iJPzWKk662/
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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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***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3g calculation
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memory,2000,m
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file,2,tetra_cas10_avtz_3b3g.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,42,7,2
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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,42,7,2}
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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,42,7,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3g calculatio
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64 bit serial version DATE: 24-Jan-22 TIME: 10:14:11
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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_cas10_avtz_3b3g.wfu assigned. Implementation=df Size= 2.60 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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_MODUL_NECI = 1.00000000
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_MODUL_AIMS = 1.00000000
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_BASIS = AVTZ
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_BASINP = 610.00000000
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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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_EHOMO = -0.41619490
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_ELUMO = 0.03523420
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_ENERGY(1:2) = -294.78600041 -294.54483558
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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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_EPS1(1:6) = -15.65601034 -11.31766527 -1.42850775 -0.92170408 -0.62374474 -0.65352847
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_EPS2(1:2) = -0.64401967 0.02169873
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_EPS3(1:4) = -15.65603996 -1.32654978 -0.76014891 -0.55790938
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_EPS4 = -0.50632496
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_EPS5(1:5) = -15.65514584 -11.31769448 -1.17783629 -0.68177683 -0.48022192
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_EPS6(1:2) = -0.43393667 0.28833178
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_EPS7(1:3) = -15.65513697 -1.01348895 -0.28930969
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_EPS8 = -0.05418796
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20150010D+07
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_DATE = 17-Oct-18
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /tmpdir/boggio/693931/molpro.xml
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_PGROUP = D2h
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_TIME = 21:46:57
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_LIBMOL = /eos3/p1048/thierry/PROGRAMS/Molpro2015/lib/
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_MAXIT_ZMP = 500.00000000
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_MAXDIS_ZMP = 100.00000000
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_ACCU_ZMP = 14.00000000
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_SHIFTA_ZMP = -100.00000000
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_KSPACETIME = 0.00000000
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_RSPACETIME = 0.00000000
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_EMBE_TOTAL = 0.00000000
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_EMBE_HF = 0.00000000
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_IFASTLATGRAD = 0.00000000
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 11 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.15 SEC
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DISK USED * 14.08 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: 7.70 SEC, REAL TIME: 9.25 SEC
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SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.40 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 1002 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 11 2.60 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 25.48 25.36 0.01
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REAL TIME * 28.85 SEC
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DISK USED * 3.17 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 )
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Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
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Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 670 (1824 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=7
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Number of states: 1
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Number of CSFs: 870 (1182 determinants, 9450 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual )
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Total number of variables: 4080
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 8 49 0 -294.66541800 -294.66541800 -0.00000000 0.00002172 0.00000001 0.00000003 0.79E-07 2.18
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.21E-07)
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Final energy: -294.66541800
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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 0.99932
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2.1 2.00000 0.00000 1 1 s 1.00038
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3.1 2.00000 0.00000 1 2 s 0.40957 3 2 s 0.75853
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4.1 2.00000 0.00000 1 2 s 0.61882 3 1 pz 0.63969 7 1 s 0.39313
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5.1 2.00000 0.00000 1 1 pz 0.62334 3 1 py 0.25765 3 1 pz -0.52758 7 1 s 0.71188
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7 3 s -0.36351
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6.1 1.00000 0.00000 3 2 s 0.48297 3 1 py 0.61317 3 1 pz 0.41676
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1.2 1.00000 0.00000 1 1 px 0.43746 3 1 px 0.69949
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2.2 1.00000 0.00000 1 1 px 0.85672 3 1 px -0.61315
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1.3 2.00000 0.00000 3 1 s 0.99932
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2.3 2.00000 0.00000 3 2 s 0.88412 3 1 pz -0.25191
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3.3 2.00000 0.00000 1 1 py 0.49842 3 1 pz 0.82735
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4.3 1.00000 0.00000 1 1 py -0.25375 3 1 py 0.83426 3 1 pz 0.28341
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1.4 1.00000 0.00000 3 1 px 0.88290
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1.5 2.00000 0.00000 3 1 s 0.99925
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2.5 2.00000 0.00000 1 1 s 1.00079
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3.5 2.00000 0.00000 1 2 s 0.68959 3 2 s 0.62139
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4.5 2.00000 0.00000 1 2 s 0.25267 1 1 pz 0.66125 3 2 s -0.35611 7 1 s 0.78497
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7 3 s -0.44620
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5.5 1.00000 0.00000 1 2 s -0.41605 1 1 pz 0.25240 3 2 s 0.58294 3 4 s 0.31911
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3 5 s 0.56615 3 1 pz 0.25190 3 1 py 0.69359
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1.6 1.00000 0.00000 1 1 px 0.68629 3 1 px 0.58451
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2.6 1.00000 0.00000 1 1 px -0.76730 3 1 px 1.06674
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1.7 2.00000 0.00000 3 1 s 0.99845
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2.7 2.00000 0.00000 1 1 py 0.50018 3 2 s 0.80773 3 1 pz 0.30624 3 3 pz -0.27759
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3.7 1.00000 0.00000 1 1 py -0.46839 3 2 s 0.38841 3 5 s 0.25580 3 1 py 0.89674
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1.8 1.00000 0.00000 3 1 px 1.06653
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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 0.92107334
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2 20 2 0 2 20 2 2 -0.17493992
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2 22 2 2 2 00 2 0 -0.13772640
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2 2a 2 b 2 a0 2 b 0.11220013
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2 2b 2 a 2 b0 2 a 0.11220013
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2 2b 2 a 2 a0 2 b -0.08197974
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2 2a 2 b 2 b0 2 a -0.08197974
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2 a0 2 b 2 2a 2 b 0.07572786
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2 b0 2 a 2 2b 2 a 0.07572786
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2 ba 2 2 2 ab 2 0 -0.06520310
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2 ab 2 2 2 ba 2 0 -0.06520310
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2 b0 2 a 2 2a 2 b -0.05487705
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2 a0 2 b 2 2b 2 a -0.05487705
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2 20 2 2 2 00 2 2 -0.05191775
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Energy: -294.78600041
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CI Coefficients of symmetry 7
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=============================
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2 2a 2 2 2 20 0 a 0.85528445
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2 2a 2 2 0 20 2 a -0.26490092
|
|
2 2a 0 2 2 20 2 a -0.10735537
|
|
2 2b 2 2 2 aa 0 a -0.10574880
|
|
2 2a 2 2 2 aa 0 b 0.10353038
|
|
2 2a 2 2 a 2a b 0 0.10119605
|
|
2 2a b a 2 20 a 2 0.09989573
|
|
2 20 a 2 2 2a b a -0.09865442
|
|
2 2a 2 2 b a0 a 2 0.09274411
|
|
2 20 b 2 2 2a a a 0.08414766
|
|
2 2a a a 2 20 b 2 -0.07721929
|
|
2 2a 2 2 0 aa 2 b -0.07683429
|
|
2 20 2 a 2 2a 0 2 0.07677023
|
|
2 2a 2 2 2 02 0 a -0.06243868
|
|
2 2a 2 2 a a0 b 2 -0.05850945
|
|
2 22 2 a b 20 a a 0.05834715
|
|
b aa 2 2 2 20 a 2 0.05703859
|
|
0 2a 2 2 2 20 2 a -0.05523247
|
|
2 2a 2 2 b 2a a 0 -0.05451035
|
|
a aa 2 2 2 20 b 2 -0.05366288
|
|
2 22 2 a 2 2a 0 0 -0.05342484
|
|
b 2a 2 a 2 2b a a -0.05088244
|
|
2 20 0 a 2 2a 2 2 -0.05062321
|
|
a 20 2 2 b 2a 2 a -0.05002703
|
|
|
|
Energy: -294.54483558
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -294.786000414083
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.45218775
|
|
One electron energy -820.92260941
|
|
Two electron energy 313.27893429
|
|
Virial ratio 2.00113367
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.7
|
|
=====================
|
|
!MCSCF STATE 1.7 Energy -294.544835576935
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.15620588
|
|
One electron energy -820.89635647
|
|
Two electron energy 313.49384618
|
|
Virial ratio 2.00132117
|
|
|
|
!MCSCF STATE 1.7 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 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.65601 3 1 s 0.99932
|
|
2.1 2.00000 -11.31767 1 1 s 1.00038
|
|
3.1 2.00000 -1.42851 1 2 s 0.40957 3 2 s 0.75853
|
|
4.1 2.00000 -0.92170 1 2 s 0.61882 3 1 pz 0.63969 7 1 s 0.39313
|
|
5.1 2.00000 -0.62374 1 1 pz 0.62334 3 1 py 0.25765 3 1 pz -0.52758 7 1 s 0.71188
|
|
7 3 s -0.36351
|
|
6.1 1.97854 -0.65353 3 2 s 0.48297 3 1 py 0.61317 3 1 pz 0.41676
|
|
1.2 1.95863 -0.64420 1 1 px 0.42330 3 1 px 0.70948
|
|
2.2 0.54681 0.02188 1 1 px 0.86381 3 1 px -0.60156
|
|
1.3 2.00000 -15.65604 3 1 s 0.99932
|
|
2.3 2.00000 -1.32655 3 2 s 0.88412 3 1 pz -0.25191
|
|
3.3 2.00000 -0.76015 1 1 py 0.49842 3 1 pz 0.82735
|
|
4.3 1.95875 -0.55791 1 1 py -0.25375 3 1 py 0.83426 3 1 pz 0.28341
|
|
1.4 1.90074 -0.50632 3 1 px 0.88290
|
|
1.5 2.00000 -15.65515 3 1 s 0.99925
|
|
2.5 2.00000 -11.31769 1 1 s 1.00079
|
|
3.5 2.00000 -1.17784 1 2 s 0.68959 3 2 s 0.62139
|
|
4.5 2.00000 -0.68178 1 2 s 0.25267 1 1 pz 0.66125 3 2 s -0.35611 7 1 s 0.78497
|
|
7 3 s -0.44620
|
|
5.5 1.88764 -0.48022 1 2 s -0.41605 1 1 pz 0.25240 3 2 s 0.58294 3 4 s 0.31911
|
|
3 5 s 0.56615 3 1 pz 0.25190 3 1 py 0.69359
|
|
1.6 1.90713 -0.43394 1 1 px 0.68447 3 1 px 0.58703
|
|
2.6 0.09467 0.28834 1 1 px -0.76892 3 1 px 1.06535
|
|
1.7 2.00000 -15.65514 3 1 s 0.99845
|
|
2.7 2.00000 -1.01349 1 1 py 0.50018 3 2 s 0.80773 3 1 pz 0.30624 3 3 pz -0.27759
|
|
3.7 1.16982 -0.28931 1 1 py -0.46839 3 2 s 0.38841 3 5 s 0.25580 3 1 py 0.89674
|
|
1.8 0.59727 -0.05419 3 1 px 1.06653
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 2 2 20 2 0 0.91981739
|
|
2 20 2 0 2 20 2 2 -0.17438591
|
|
2 22 2 2 2 00 2 0 -0.13772639
|
|
2 2a 2 b 2 a0 2 b 0.11223348
|
|
2 2b 2 a 2 b0 2 a 0.11223348
|
|
2 2a 2 b 2 b0 2 a -0.08194705
|
|
2 2b 2 a 2 a0 2 b -0.08194705
|
|
2 b0 2 a 2 2b 2 a 0.07559821
|
|
2 a0 2 b 2 2a 2 b 0.07559821
|
|
2 ba 2 2 2 ab 2 0 -0.06450746
|
|
2 ab 2 2 2 ba 2 0 -0.06450746
|
|
2 a0 2 b 2 2b 2 a -0.05482744
|
|
2 b0 2 a 2 2a 2 b -0.05482744
|
|
2 20 2 2 2 00 2 2 -0.05213055
|
|
|
|
Energy: -294.78600041
|
|
|
|
|
|
CI Coefficients of symmetry 7
|
|
=============================
|
|
|
|
2 2a 2 2 2 20 0 a 0.85594272
|
|
2 2a 2 2 0 20 2 a -0.26527199
|
|
2 2a 0 2 2 20 2 a -0.10744904
|
|
2 2b 2 2 2 aa 0 a -0.10646149
|
|
2 2a 2 2 2 aa 0 b 0.10378158
|
|
2 2a 2 2 a 2a b 0 0.10143340
|
|
2 2a b a 2 20 a 2 0.09989842
|
|
2 20 a 2 2 2a b a -0.09833609
|
|
2 2a 2 2 b a0 a 2 0.09282322
|
|
2 20 b 2 2 2a a a 0.08390289
|
|
2 2a a a 2 20 b 2 -0.07727893
|
|
2 2a 2 2 0 aa 2 b -0.07709449
|
|
2 20 2 a 2 2a 0 2 0.07617172
|
|
2 2a 2 2 2 02 0 a -0.06269800
|
|
2 2a 2 2 a a0 b 2 -0.05853297
|
|
2 22 2 a b 20 a a 0.05837274
|
|
b aa 2 2 2 20 a 2 0.05704216
|
|
0 2a 2 2 2 20 2 a -0.05520967
|
|
2 2a 2 2 b 2a a 0 -0.05469496
|
|
a aa 2 2 2 20 b 2 -0.05367063
|
|
2 22 2 a 2 2a 0 0 -0.05343123
|
|
b 2a 2 a 2 2b a a -0.05091448
|
|
2 20 0 a 2 2a 2 2 -0.05039519
|
|
|
|
Energy: -294.54483558
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 29.32 3.84 25.36 0.01
|
|
REAL TIME * 33.05 SEC
|
|
DISK USED * 3.17 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 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.19 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 -294.78600041
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34633005
|
|
Zeroth-order valence energy: -23.28206325
|
|
Zeroth-order total energy: -158.77071859
|
|
First-order energy: -136.01528183
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.69 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 1.07638492 -0.02291548 -294.80891589 -0.02291548 -0.93454879 0.76D-01 0.17D+00 5.10
|
|
2 1 1 1.24512146 -1.00923260 -295.79523301 -0.98631712 0.00125126 0.21D-03 0.13D-03 13.88
|
|
3 1 1 1.24501047 -1.01002598 -295.79602639 -0.00079338 -0.00066842 0.24D-05 0.33D-06 22.85
|
|
4 1 1 1.24508566 -1.01005406 -295.79605447 -0.00002808 0.00000781 0.30D-07 0.52D-08 31.77
|
|
5 1 1 1.24508551 -1.01005408 -295.79605449 -0.00000002 -0.00000479 0.55D-09 0.54D-10 40.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.24508551 -0.93652842 -295.72252884
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00446190 0.00202388
|
|
Space S -0.19188145 0.07561462
|
|
Space P -0.74018507 0.16744701
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.8%
|
|
S 16.0% 14.1%
|
|
P 0.3% 56.1% 0.5%
|
|
|
|
Initialization: 6.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 40.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00202388 gnorms= 0.07561462 gnormp= 0.16744701 gnorm= 1.24508551
|
|
ecorri= -0.00446190 ecorrs= -0.19188145 ecorrp= -0.74018507 ecorr= -1.01005408
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9198174
|
|
22222/222\222/022\ 0.1941803
|
|
222220222022220222 -0.1743856
|
|
222222222222200220 -0.1377270
|
|
2222/0222\2222/22\ 0.1304258
|
|
2222/\2222222/\220 0.0823016
|
|
2222//2222222\\220 0.0809095
|
|
2222/\222222220220 0.0581003
|
|
22222/222/222\022\ -0.0524572
|
|
2222202222222/\220 -0.0521463
|
|
222220222222200222 -0.0521298
|
|
|
|
|
|
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 0.00202388 -0.00446190 1.00042981
|
|
Singles 0.07561462 -0.19188155 -0.41389175
|
|
Pairs 0.16744701 -0.74018510 -1.59659214
|
|
Total 1.24508551 -0.93652854 -1.01005408
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78600041
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.02955980
|
|
One electron energy -820.49465158
|
|
Two electron energy 311.84092238
|
|
Virial quotient -1.00259803
|
|
Correlation energy -1.01005408
|
|
!RSPT2 STATE 1.1 Energy -295.796054490203
|
|
|
|
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> -295.601205125750
|
|
|
|
Correlation energy -1.01499997
|
|
!RSPT3 STATE 1.1 Energy -295.801000387085
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 550.46 521.13 3.84 25.36 0.01
|
|
REAL TIME * 559.19 SEC
|
|
DISK USED * 3.17 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: 7 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 35
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.54483558
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D+00
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17523
|
|
Number of singly external configurations: 24117786
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25956099
|
|
Total number of uncontracted configurations: 3899557927
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34633005
|
|
Zeroth-order valence energy: -22.15044542
|
|
Zeroth-order total energy: -157.63910076
|
|
First-order energy: -136.90573482
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16341865 words, CPU-Time: 0.93 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.11358861 -0.03407658 -294.57891216 -0.03407658 -0.98672000 0.11D+00 0.17D+00 5.30
|
|
2 1 1 1.28380196 -1.07151524 -295.61635082 -1.03743866 0.00251326 0.46D-03 0.14D-03 21.51
|
|
3 1 1 1.28338257 -1.07255036 -295.61738594 -0.00103512 -0.00100103 0.81D-05 0.71D-06 37.79
|
|
4 1 1 1.28345549 -1.07258387 -295.61741944 -0.00003350 0.00002767 0.20D-06 0.19D-07 54.01
|
|
5 1 1 1.28346475 -1.07258685 -295.61742243 -0.00000298 -0.00001097 0.84D-08 0.54D-09 70.33
|
|
6 1 1 1.28346479 -1.07258687 -295.61742245 -0.00000002 0.00000058 0.37D-09 0.28D-10 86.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.28346479 -0.98754744 -295.53238301
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00524964 0.00331039
|
|
Space S -0.25009505 0.11189638
|
|
Space P -0.73220275 0.16825803
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 13.7% 21.5%
|
|
P 0.2% 57.8% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 86.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00331039 gnorms= 0.11189638 gnormp= 0.16825803 gnorm= 1.28346479
|
|
ecorri= -0.00524964 ecorrs= -0.25009505 ecorrp= -0.73220275 ecorr= -1.07258687
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222222020/ 0.8559433
|
|
22222/22222202022/ -0.2652720
|
|
22222022/22222/2\/ -0.1223983
|
|
22222/2222222//20\ 0.1198367
|
|
22222/222222/2/2\0 0.1171250
|
|
22222/22022222022/ -0.1074492
|
|
22222/22//222202\2 -0.0892340
|
|
22222/2222220//22\ -0.0890208
|
|
22222/2222222/\20/ 0.0769004
|
|
22222/22\/222202/2 0.0763142
|
|
222220222/2222/202 0.0761719
|
|
22222/222222\/02/2 0.0690111
|
|
22222/222222//02\2 -0.0675883
|
|
222/20222222\2/22/ -0.0674965
|
|
22222/22222220220/ -0.0626980
|
|
222///2222222202\2 -0.0619735
|
|
22222/222222/\02/2 -0.0600468
|
|
22222/2222222\/20/ 0.0572378
|
|
2222/22222222\/20/ 0.0565147
|
|
22202/22222222022/ -0.0552099
|
|
222222222/22\202// 0.0539838
|
|
222222222/2222/200 -0.0534312
|
|
222220220/2222/222 -0.0503953
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00331039 -0.00524964 1.06118324
|
|
Singles 0.11189638 -0.25009487 -0.54326214
|
|
Pairs 0.16825803 -0.73220271 -1.59050797
|
|
Total 1.28346479 -0.98754721 -1.07258687
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.54483558
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.84684565
|
|
One electron energy -820.32579369
|
|
Two electron energy 311.85069653
|
|
Virial quotient -1.00261348
|
|
Correlation energy -1.07258687
|
|
!RSPT2 STATE 1.7 Energy -295.617422449070
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -295.356123237000
|
|
|
|
Correlation energy -1.04125906
|
|
!RSPT3 STATE 1.7 Energy -295.586094633237
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1419.36 868.90 521.13 3.84 25.36 0.01
|
|
REAL TIME * 1437.74 SEC
|
|
DISK USED * 3.17 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 2142.2 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 -294.78600041
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-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= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34633005
|
|
Zeroth-order valence energy: -15.93072966
|
|
Zeroth-order total energy: -151.41938500
|
|
First-order energy: -143.36661541
|
|
|
|
Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.70 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 1.07081869 -0.02124561 -294.80724602 -0.02124561 -0.92730018 0.71D-01 0.17D+00 3.63
|
|
2 1 1 1.23865558 -1.00018434 -295.78618475 -0.97893873 0.00112096 0.16D-03 0.12D-03 12.53
|
|
3 1 1 1.23852831 -1.00089465 -295.78689506 -0.00071031 -0.00060219 0.17D-05 0.26D-06 21.40
|
|
4 1 1 1.23859768 -1.00091985 -295.78692027 -0.00002521 0.00000522 0.16D-07 0.37D-08 30.23
|
|
5 1 1 1.23859729 -1.00091978 -295.78692019 0.00000008 -0.00000384 0.23D-09 0.30D-10 39.01
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.23859729 -0.92934059 -295.71534100
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00431978 0.00188016
|
|
Space S -0.18637281 0.07023199
|
|
Space P -0.73864800 0.16648514
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 16.6% 14.4%
|
|
P 0.3% 58.6% 0.5%
|
|
|
|
Initialization: 3.0%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 39.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00188016 gnorms= 0.07023199 gnormp= 0.16648514 gnorm= 1.23859729
|
|
ecorri= -0.00431978 ecorrs= -0.18637281 ecorrp= -0.73864800 ecorr= -1.00091978
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222222220220 0.9198174
|
|
22222/222\222/022\ 0.1941803
|
|
222220222022220222 -0.1743856
|
|
222222222222200220 -0.1377270
|
|
2222/0222\2222/22\ 0.1304258
|
|
2222/\2222222/\220 0.0823016
|
|
2222//2222222\\220 0.0809095
|
|
2222/\222222220220 0.0581003
|
|
22222/222/222\022\ -0.0524572
|
|
2222202222222/\220 -0.0521463
|
|
222220222222200222 -0.0521298
|
|
|
|
|
|
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 0.00188016 -0.00431977 0.99161485
|
|
Singles 0.07023199 -0.18637285 -0.40145509
|
|
Pairs 0.16648514 -0.73864802 -1.59107954
|
|
Total 1.23859729 -0.92934064 -1.00091978
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.78600041
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 295.03382317
|
|
One electron energy -820.50124122
|
|
Two electron energy 311.85664632
|
|
Virial quotient -1.00255258
|
|
Correlation energy -1.00091978
|
|
!RSPT2 STATE 1.1 Energy -295.786920190920
|
|
|
|
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> -295.605724196992
|
|
|
|
Correlation energy -1.01530793
|
|
!RSPT3 STATE 1.1 Energy -295.801308344383
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1926.53 507.17 868.90 521.13 3.84 25.36 0.01
|
|
REAL TIME * 1949.55 SEC
|
|
DISK USED * 3.17 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: 7 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 350 conf 870 CSFs
|
|
N elec internal: 36126 conf 140454 CSFs
|
|
N-1 el internal: 75260 conf 650084 CSFs
|
|
N-2 el internal: 40780 conf 679513 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 )
|
|
Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 )
|
|
Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 35
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -294.54483558
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D+00
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 650084
|
|
|
|
Number of internal configurations: 17523
|
|
Number of singly external configurations: 24117786
|
|
Number of doubly external configurations: 1820790
|
|
Total number of contracted configurations: 25956099
|
|
Total number of uncontracted configurations: 3899557927
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.85767471
|
|
Core energy: -348.34633005
|
|
Zeroth-order valence energy: -15.12220344
|
|
Zeroth-order total energy: -150.61085878
|
|
First-order energy: -143.93397680
|
|
|
|
Diagonal Coupling coefficients finished. Storage:16341865 words, CPU-Time: 0.87 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1078797 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.09564086 -0.02869226 -294.57352783 -0.02869226 -0.96492809 0.96D-01 0.17D+00 5.11
|
|
2 1 1 1.26217897 -1.04333206 -295.58816764 -1.01463981 0.00217556 0.30D-03 0.10D-03 21.33
|
|
3 1 1 1.26151796 -1.04406320 -295.58889878 -0.00073113 -0.00079286 0.33D-05 0.35D-06 37.57
|
|
4 1 1 1.26158652 -1.04409100 -295.58892658 -0.00002780 0.00001778 0.47D-07 0.48D-08 53.82
|
|
5 1 1 1.26158911 -1.04409187 -295.58892745 -0.00000087 -0.00000678 0.90D-09 0.59D-10 70.10
|
|
6 1 1 1.26158944 -1.04409197 -295.58892755 -0.00000010 0.00000025 0.21D-10 0.99D-12 86.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.26158944 -0.96561514 -295.51045071
|
|
|
|
Energy contributions for state 1.7:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00471482 0.00255571
|
|
Space S -0.23443961 0.09437780
|
|
Space P -0.72646071 0.16465593
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.8%
|
|
S 13.7% 21.6%
|
|
P 0.2% 57.9% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 86.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00255571 gnorms= 0.09437780 gnormp= 0.16465593 gnorm= 1.26158944
|
|
ecorri= -0.00471482 ecorrs= -0.23443961 ecorrp= -0.72646071 ecorr= -1.04409197
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222222020/ 0.8559433
|
|
22222/22222202022/ -0.2652720
|
|
22222022/22222/2\/ -0.1223983
|
|
22222/2222222//20\ 0.1198367
|
|
22222/222222/2/2\0 0.1171250
|
|
22222/22022222022/ -0.1074492
|
|
22222/22//222202\2 -0.0892340
|
|
22222/2222220//22\ -0.0890208
|
|
22222/2222222/\20/ 0.0769004
|
|
22222/22\/222202/2 0.0763142
|
|
222220222/2222/202 0.0761719
|
|
22222/222222\/02/2 0.0690111
|
|
22222/222222//02\2 -0.0675883
|
|
222/20222222\2/22/ -0.0674965
|
|
22222/22222220220/ -0.0626980
|
|
222///2222222202\2 -0.0619735
|
|
22222/222222/\02/2 -0.0600468
|
|
22222/2222222\/20/ 0.0572378
|
|
2222/22222222\/20/ 0.0565147
|
|
22202/22222222022/ -0.0552099
|
|
222222222/22\202// 0.0539838
|
|
222222222/2222/200 -0.0534312
|
|
222220220/2222/222 -0.0503953
|
|
|
|
|
|
RESULTS FOR STATE 1.7
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00255571 -0.00471482 1.03389587
|
|
Singles 0.09437780 -0.23443953 -0.50698557
|
|
Pairs 0.16465593 -0.72646069 -1.57100226
|
|
Total 1.26158944 -0.96561504 -1.04409197
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -294.54483558
|
|
Nuclear energy 212.85767471
|
|
Kinetic energy 294.84009417
|
|
One electron energy -820.37695096
|
|
Two electron energy 311.93034871
|
|
Virial quotient -1.00253979
|
|
Correlation energy -1.04409197
|
|
!RSPT2 STATE 1.7 Energy -295.588927545054
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.7|H|1.7> -295.370982148076
|
|
|
|
Correlation energy -1.04225775
|
|
!RSPT3 STATE 1.7 Energy -295.587093329008
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 968.81 500 700 610 900 950 970 1002 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 11 4.93 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2771.81 845.27 507.17 868.90 521.13 3.84 25.36 0.01
|
|
REAL TIME * 2804.42 SEC
|
|
DISK USED * 3.17 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -295.587093329008
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-295.58709333 -295.80130834 -295.58609463 -295.80100039 -294.54483558
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|