1619 lines
69 KiB
Plaintext
1619 lines
69 KiB
Plaintext
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Working directory : /state/partition1/1198764/molpro.OxN42qFTps/
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Global scratch directory : /state/partition1/1198764/molpro.OxN42qFTps/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198764/molpro.OxN42qFTps/
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id : irsamc
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Nodes nprocs
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compute-1-4.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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***,thioacetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1,3A1 calculation including sigma and
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memory,2000,m
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file,2,thioacet_sa3cas6_avtz_a1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 0.68476030
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C 0.00000000 2.38541696 2.20685096
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C 0.00000000 -2.38541696 2.20685096
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S 0.00000000 0.00000000 -2.39920303
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H 0.00000000 4.04609254 1.00090614
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H 0.00000000 -4.04609254 1.00090614
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H 1.65894780 2.42602225 3.43712000
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H -1.65894780 2.42602225 3.43712000
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H 1.65894780 -2.42602225 3.43712000
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H -1.65894780 -2.42602225 3.43712000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,1
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closed,9,2,5,1
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wf,40,1,0
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state,3
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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,40,1,0}
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{RS3,shift=0.3
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wf,40,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,40,1,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,40,1,0
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state,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 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 * thioacetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1,3A1 calculation including
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64 bit serial version DATE: 09-Feb-22 TIME: 14:50:54
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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 thioacet_sa3cas6_avtz_a1.wfu assigned. Implementation=df Size= 20.06 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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_ZUNIT = BOHR
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_NELEC = 40.00000000
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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(1:3) = 1.26983808 -0.05576582 1.87330515
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 1.27661758
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_HOMO = 6.30000000
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_EHOMO = -0.32880957
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_LUMO = 4.20000000
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_ELUMO = 0.07752706
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_ENERGY(1:3) = -514.70982343 -514.48033223 -514.45475201
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 153.01359058
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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 = 03-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/THIOACETONE/molpro.xml
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_PGROUP = C2v
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_TIME = 12:59:27
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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) = -15.58901864 -15.58901864 -15.58901864
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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) = 7.95381712 7.95381712 7.95381712
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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) = 0.31067553 -1.30650914 -0.58103167
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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 20.06 500 610 700 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 * 0.19 0.02
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REAL TIME * 0.69 SEC
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DISK USED * 31.55 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S 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 C2v
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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 0.684760300
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2 C 6.00 0.000000000 2.385416960 2.206850960
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3 C 6.00 0.000000000 -2.385416960 2.206850960
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4 S 16.00 0.000000000 0.000000000 -2.399203030
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5 H 1.00 0.000000000 4.046092540 1.000906140
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6 H 1.00 0.000000000 -4.046092540 1.000906140
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7 H 1.00 1.658947800 2.426022250 3.437120000
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8 H 1.00 -1.658947800 2.426022250 3.437120000
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9 H 1.00 1.658947800 -2.426022250 3.437120000
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10 H 1.00 -1.658947800 -2.426022250 3.437120000
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Bond lengths in Bohr (Angstrom)
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1-2 2.829659706 1-3 2.829659706 1-4 3.083963330 2-5 2.052351405 2-7 2.065748897
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( 1.497391431) ( 1.497391431) ( 1.631963114) ( 1.086057592) ( 1.093147240)
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2- 8 2.065748897 3- 6 2.052351405 3- 9 2.065748897 3-10 2.065748897
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( 1.093147240) ( 1.086057592) ( 1.093147240) ( 1.093147240)
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Bond angles
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1-2-5 111.47250257 1-2-7 109.68955013 1-2-8 109.68955013 1-3-6 111.47250257
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1- 3- 9 109.68955013 1- 3-10 109.68955013 2- 1- 3 114.91760385 2- 1- 4 122.54119807
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3-1-4 122.54119807 5-2-7 109.51408728 5-2-8 109.51408728 6-3-9 109.51408728
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6- 3-10 109.51408728 7- 2- 8 106.84918407 9- 3-10 106.84918407
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NUCLEAR CHARGE: 40
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NUMBER OF PRIMITIVE AOS: 447
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NUMBER OF SYMMETRY AOS: 399
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NUMBER OF CONTRACTIONS: 326 ( 109A1 + 69B1 + 92B2 + 56A2 )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 7 ( 4A1 + 1B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 153.01359058
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Eigenvalues of metric
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1 0.222E-04 0.395E-04 0.480E-04 0.798E-04 0.108E-03 0.124E-03 0.563E-03 0.598E-03
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2 0.786E-04 0.622E-03 0.736E-03 0.827E-03 0.119E-02 0.279E-02 0.378E-02 0.409E-02
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3 0.115E-04 0.232E-04 0.259E-04 0.108E-03 0.148E-03 0.342E-03 0.527E-03 0.763E-03
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4 0.583E-04 0.275E-03 0.572E-03 0.788E-03 0.178E-02 0.293E-02 0.433E-02 0.485E-02
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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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2201.223 MB (compressed) written to integral file ( 60.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 359679952. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31995315 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 453795560. AND WROTE 356287390. INTEGRALS IN 1025 RECORDS. CPU TIME: 11.04 SEC, REAL TIME: 19.80 SEC
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SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.82 SEC, REAL TIME: 16.40 SEC
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FILE SIZES: FILE 1: 2233.6 MBYTE, FILE 4: 4299.2 MBYTE, TOTAL: 6532.8 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 1775.80 500 700 610 900 950 970 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 20.06 500 610 700 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 * 53.23 53.03 0.02
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REAL TIME * 73.81 SEC
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DISK USED * 6.10 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: 17 ( 9 2 5 1 )
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Number of active orbitals: 6 ( 2 2 2 0 )
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Number of external orbitals: 303 ( 98 65 85 55 )
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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: 3
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Number of CSFs: 55 (112 determinants, 400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333 0.33333 0.33333
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Number of orbital rotations: 2020 ( 32 closed/active, 1492 closed/virtual, 0 active/active, 496 active/virtual )
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Total number of variables: 2356
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 2 0 -514.54830256 -514.54830256 0.00000000 0.00000001 0.00000000 0.00000000 0.55E-07 7.31
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.68E-09)
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Final energy: -514.54830256
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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 4 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 1.00000
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3.1 2.00000 0.00000 2 1 s 1.00095
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4.1 2.00000 0.00000 4 2 s 0.99860
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5.1 2.00000 0.00000 4 1 pz 0.99629
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6.1 2.00000 0.00000 1 2 s 0.51586 2 2 s 0.63472 4 3 s 0.26296 7 1 s 0.30388
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7.1 2.00000 0.00000 2 2 s -0.32080 4 3 s 0.86298 7 1 s -0.27604
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8.1 2.00000 0.00000 1 2 s -0.51283 1 1 pz -0.26983 2 2 s 0.28069 2 1 py 0.50328
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4 3 s 0.28115 5 1 s 0.42295 7 1 s 0.39307
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9.1 2.00000 0.00000 2 1 pz 0.60380 2 1 py -0.27027 5 1 s -0.63173 5 3 s 0.30099
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7 1 s 0.51871
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10.1 1.00000 0.00000 1 2 s 0.37857 1 1 pz -0.60277 1 3 pz 0.29643 4 2 pz 0.70235
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11.1 1.00000 0.00000 1 2 s -0.73147 1 4 s -0.53600 1 1 pz 0.96647 1 3 pz -0.26895
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4 3 s 0.38121 4 5 s 0.30579 4 6 s 0.37650 4 2 pz 1.29003
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1.2 2.00000 0.00000 4 1 px 0.99772
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2.2 2.00000 0.00000 2 1 px 0.63421 7 1 s 0.78590 7 3 s -0.43780
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3.2 1.00000 0.00000 1 1 px 0.32118 4 2 px 0.84726
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4.2 1.00000 0.00000 1 1 px 0.85080 4 2 px -0.43605 7 1 s -0.33945
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1.3 2.00000 0.00000 2 1 s 1.00027
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2.3 2.00000 0.00000 4 1 py 0.99773
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3.3 2.00000 0.00000 1 1 py 0.27783 2 2 s 0.80334 5 1 s 0.36113 7 1 s 0.46900
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4.3 2.00000 0.00000 1 1 py -0.47714 2 4 s 0.33563 2 1 pz 0.61464 7 1 s 0.58921
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7 3 s -0.31185
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5.3 2.00000 0.00000 1 1 py -0.41629 2 4 s 0.36246 2 1 py 0.66616 5 1 s 0.71821
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5 3 s -0.35034
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6.3 1.00000 0.00000 4 2 py 0.94326
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7.3 1.00000 0.00000 1 3 py -0.74629 1 4 py -3.91691 1 3 d1- -0.38446 2 4 s 0.91402
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2 5 s 6.45880 2 3 py -0.62355 2 4 py -2.74856 2 4 pz -0.98594
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4 5 py 0.48636 5 4 s 3.73589 7 4 s 1.36267
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1.4 2.00000 0.00000 2 1 px 0.68155 7 1 s 0.85645 7 3 s -0.36164
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CI Coefficients of symmetry 1
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=============================
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20 20 20 0.93404309 0.03978954 -0.30158881
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20 20 ba -0.03328348 -0.66287783 -0.18211171
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20 20 ab 0.03328348 0.66287783 0.18211171
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20 ab 20 0.20903652 -0.18749331 0.62087076
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20 ba 20 -0.20903652 0.18749331 -0.62087076
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ab 20 20 -0.01097322 -0.02936401 0.13711747
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ba 20 20 0.01097322 0.02936401 -0.13711747
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20 02 20 -0.12839455 0.02687727 -0.06640579
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02 20 20 -0.07264201 -0.00087508 0.01294601
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20 02 ab -0.00328343 -0.07033150 -0.03013718
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20 02 ba 0.00328343 0.07033150 0.03013718
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20 ab ab 0.00061338 0.06890779 0.04057836
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20 ba ba 0.00061338 0.06890779 0.04057836
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20 22 00 -0.01471295 0.01888647 -0.06732212
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ab ba 20 -0.06340017 0.00804399 -0.02083318
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ba ab 20 -0.06340017 0.00804399 -0.02083318
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ab 02 20 0.00749107 -0.01797139 0.05844193
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ba 02 20 -0.00749107 0.01797139 -0.05844193
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02 20 ab -0.00273474 -0.05300146 -0.01352906
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02 20 ba 0.00273474 0.05300146 0.01352906
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Energy: -514.70982343 -514.48033223 -514.45475201
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -514.709823433193
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Nuclear energy 153.01359058
|
|
Kinetic energy 515.04538873
|
|
One electron energy -1011.81767722
|
|
Two electron energy 344.09426322
|
|
Virial ratio 1.99934847
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.26983810
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.22739512
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -514.480332231172
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 513.64097159
|
|
One electron energy -1003.80636395
|
|
Two electron energy 336.31244114
|
|
Virial ratio 2.00163414
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.05576577
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.14173317
|
|
|
|
Results for state 3.1
|
|
=====================
|
|
!MCSCF STATE 3.1 Energy -514.454752013310
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.22925813
|
|
One electron energy -1010.52522092
|
|
Two electron energy 343.05687834
|
|
Virial ratio 1.99849677
|
|
|
|
!MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 1.87330499
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.76115449
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 1.269838098993 au = 3.227395115638 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -0.055765769933 au = -0.141733165547 Debye
|
|
!MCSCF expec <3.1|DMZ|3.1> 1.873304987223 au = 4.761154489425 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|2.1> 0.310675531031 au = 0.789606716158 Debye
|
|
!MCSCF trans <1.1|DMZ|3.1> -1.306509062878 au = -3.320597304029 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -91.99809 4 1 s 1.00003
|
|
2.1 2.00000 -11.35223 1 1 s 1.00000
|
|
3.1 2.00000 -11.26937 2 1 s 1.00095
|
|
4.1 2.00000 -9.00113 4 2 s 0.99860
|
|
5.1 2.00000 -6.68118 4 1 pz 0.99629
|
|
6.1 2.00000 -1.12325 1 2 s 0.51586 2 2 s 0.63472 4 3 s 0.26296 7 1 s 0.30388
|
|
7.1 2.00000 -0.94275 2 2 s -0.32080 4 3 s 0.86298 7 1 s -0.27604
|
|
8.1 2.00000 -0.74479 1 2 s -0.51283 1 1 pz -0.26983 2 2 s 0.28069 2 1 py 0.50328
|
|
4 3 s 0.28115 5 1 s 0.42295 7 1 s 0.39307
|
|
9.1 2.00000 -0.61939 2 1 pz 0.60380 2 1 py -0.27027 5 1 s -0.63173 5 3 s 0.30099
|
|
7 1 s 0.51871
|
|
10.1 1.96092 -0.65066 1 2 s 0.37852 1 1 pz -0.60270 1 3 pz 0.29641 4 2 pz 0.70243
|
|
11.1 0.03831 0.40918 1 2 s -0.73150 1 4 s -0.53601 1 1 pz 0.96651 1 3 pz -0.26897
|
|
4 3 s 0.38122 4 5 s 0.30579 4 6 s 0.37650 4 2 pz 1.28998
|
|
1.2 2.00000 -6.67996 4 1 px 0.99772
|
|
2.2 2.00000 -0.64023 2 1 px 0.63421 7 1 s 0.78590 7 3 s -0.43780
|
|
3.2 1.64043 -0.39090 1 1 px 0.36498 4 2 px 0.82344
|
|
4.2 0.36477 -0.00637 1 1 px 0.83295 4 2 px -0.47952 7 1 s -0.32949
|
|
1.3 2.00000 -11.26939 2 1 s 1.00027
|
|
2.3 2.00000 -6.67935 4 1 py 0.99773
|
|
3.3 2.00000 -0.99611 1 1 py 0.27783 2 2 s 0.80334 5 1 s 0.36113 7 1 s 0.46900
|
|
4.3 2.00000 -0.63900 1 1 py -0.47714 2 4 s 0.33563 2 1 pz 0.61464 7 1 s 0.58921
|
|
7 3 s -0.31185
|
|
5.3 2.00000 -0.55539 1 1 py -0.41629 2 4 s 0.36246 2 1 py 0.66616 5 1 s 0.71821
|
|
5 3 s -0.35034
|
|
6.3 1.66115 -0.33557 4 2 py 0.94228
|
|
7.3 0.33443 0.02869 1 3 py -0.74757 1 4 py -3.91717 1 3 d1- -0.38553 2 4 s 0.91518
|
|
2 5 s 6.45962 2 3 py -0.62437 2 4 py -2.74889 2 4 pz -0.98619
|
|
4 5 py 0.48596 5 4 s 3.73614 7 4 s 1.36280
|
|
1.4 2.00000 -0.58505 2 1 px 0.68155 7 1 s 0.85645 7 3 s -0.36164
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 20 0.95346054 0.03401009 -0.23261665
|
|
20 20 ba -0.02323568 -0.66546005 -0.18717815
|
|
20 20 ab 0.02323568 0.66546005 0.18717815
|
|
20 ba 20 -0.15267194 0.18687778 -0.63008961
|
|
20 ab 20 0.15267194 -0.18687778 0.63008961
|
|
20 02 20 -0.14727980 0.04485992 -0.13217968
|
|
ba 20 20 0.00515339 0.02945268 -0.13770501
|
|
ab 20 20 -0.00515339 -0.02945268 0.13770501
|
|
02 20 20 -0.07422969 -0.00065781 0.00883048
|
|
20 02 ab -0.00158138 -0.07401983 -0.03150812
|
|
20 02 ba 0.00158138 0.07401983 0.03150812
|
|
20 22 00 -0.01471328 0.01888700 -0.06732409
|
|
ba ab 20 -0.06408395 0.00657887 -0.01695873
|
|
ab ba 20 -0.06408395 0.00657887 -0.01695873
|
|
ab 02 20 0.00164567 -0.01783649 0.05793335
|
|
ba 02 20 -0.00164567 0.01783649 -0.05793335
|
|
02 20 ba 0.00190313 0.05292215 0.01371599
|
|
02 20 ab -0.00190313 -0.05292215 -0.01371599
|
|
|
|
Energy: -514.70982343 -514.48033223 -514.45475201
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 65.24 12.00 53.03 0.02
|
|
REAL TIME * 87.64 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.29 sec, npass= 1 Memory used: 3.58 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -15.19292334
|
|
Zeroth-order total energy: -437.08004451
|
|
First-order energy: -77.62977892
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03642738 -0.01092821 -514.72075165 -0.01092821 -0.60592581 0.36D-01 0.15D+00 6.37
|
|
2 1 1 1.18505128 -0.65507014 -515.36489357 -0.64414192 0.00153131 0.43D-03 0.32D-03 8.17
|
|
3 1 1 1.18015022 -0.65524538 -515.36506881 -0.00017524 -0.00104100 0.12D-04 0.36D-05 9.97
|
|
4 1 1 1.18053114 -0.65539195 -515.36521538 -0.00014657 0.00006326 0.33D-06 0.15D-06 11.77
|
|
5 1 1 1.18053370 -0.65539370 -515.36521714 -0.00000175 -0.00002517 0.15D-07 0.39D-08 13.57
|
|
6 1 1 1.18053779 -0.65539502 -515.36521845 -0.00000132 0.00000209 0.59D-09 0.20D-09 15.37
|
|
7 1 1 1.18053827 -0.65539510 -515.36521853 -0.00000008 -0.00000081 0.30D-10 0.77D-11 17.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.18053827 -0.60123362 -515.31105705
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00463129 0.00243389
|
|
Space S -0.08026199 0.03476391
|
|
Space P -0.51634035 0.14334047
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.3% 4.1%
|
|
P 0.4% 45.3% 4.7%
|
|
|
|
Initialization: 34.5%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 17.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00243389 gnorms= 0.03476391 gnormp= 0.14334047 gnorm= 1.18053827
|
|
ecorri= -0.00463129 ecorrs= -0.08026199 ecorrp= -0.51634035 ecorr= -0.65539510
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220222202 0.9534605
|
|
2222202/\222202 0.2159109
|
|
222220202222202 -0.1472798
|
|
2222/\2/\222202 0.1126754
|
|
222202220222202 -0.0742297
|
|
|
|
|
|
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 0.00243389 -0.00463128 0.64529820
|
|
Singles 0.03476391 -0.08026202 -0.17498465
|
|
Pairs 0.14334047 -0.51634038 -1.12570865
|
|
Total 1.18053827 -0.60123368 -0.65539510
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.70982343
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.07505851
|
|
One electron energy -1010.73572651
|
|
Two electron energy 342.35691740
|
|
Virial quotient -1.00056334
|
|
Correlation energy -0.65539510
|
|
!RSPT2 STATE 1.1 Energy -515.365218533903
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.18481958
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.01131374
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.294124660055
|
|
|
|
Correlation energy -0.68979005
|
|
!RSPT3 STATE 1.1 Energy -515.399613481099
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 120.45 55.21 12.00 53.03 0.02
|
|
REAL TIME * 145.12 SEC
|
|
DISK USED * 6.10 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: 1 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -514.48033223
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -17.99385265
|
|
Zeroth-order total energy: -439.88097382
|
|
First-order energy: -74.59935841
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.04772397 -0.01431719 -514.49464942 -0.01431719 -0.57586821 0.48D-01 0.13D+00 1.09
|
|
2 1 2 1.18259432 -0.64554361 -515.12587585 -0.63122642 -0.00151941 0.41D-03 0.23D-03 2.90
|
|
3 1 2 1.18837032 -0.64894382 -515.12927605 -0.00340021 -0.00090782 0.11D-04 0.30D-05 4.70
|
|
4 1 2 1.18887410 -0.64912924 -515.12946147 -0.00018542 -0.00006022 0.41D-06 0.11D-06 6.51
|
|
5 1 2 1.18893520 -0.64914882 -515.12948105 -0.00001958 -0.00002282 0.20D-07 0.50D-08 8.31
|
|
6 1 2 1.18894495 -0.64915184 -515.12948407 -0.00000302 -0.00000274 0.12D-08 0.30D-09 10.11
|
|
7 1 2 1.18894696 -0.64915240 -515.12948463 -0.00000056 -0.00000083 0.72D-10 0.19D-10 11.91
|
|
8 1 2 1.18894738 -0.64915252 -515.12948475 -0.00000012 -0.00000013 0.52D-11 0.14D-11 13.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.18894738 -0.59246831 -515.07280054
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00744635 0.00497972
|
|
Space S -0.10076545 0.04972897
|
|
Space P -0.48425650 0.13423869
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 9.4% 6.0%
|
|
P 0.5% 66.1% 6.9%
|
|
|
|
Initialization: 1.8%
|
|
Other: 4.6%
|
|
|
|
Total CPU: 13.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00497972 gnorms= 0.04972897 gnormp= 0.13423869 gnorm= 1.18894738
|
|
ecorri= -0.00744635 ecorrs= -0.10076545 ecorrp= -0.48425650 ecorr= -0.64915252
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220222/\2 0.9411020
|
|
2222202/\222202 -0.2642870
|
|
222220202222/\2 -0.1046797
|
|
2222/\2/\222/\2 0.1045811
|
|
222202220222/\2 -0.0748433
|
|
2222202//222\\2 -0.0633888
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00497972 -0.00744635 0.63283489
|
|
Singles 0.04972897 -0.10076541 -0.22081226
|
|
Pairs 0.13423869 -0.48425648 -1.06117515
|
|
Total 1.18894738 -0.59246824 -0.64915252
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.48033223
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.48185972
|
|
One electron energy -1004.66436661
|
|
Two electron energy 336.52129128
|
|
Virial quotient -1.00125879
|
|
Correlation energy -0.64915252
|
|
!RSPT2 STATE 2.1 Energy -515.129484750871
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.12408937
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.31538306
|
|
|
|
!RSPT expec <2.1|H|2.1> -515.052669640770
|
|
|
|
Correlation energy -0.68047909
|
|
!RSPT3 STATE 2.1 Energy -515.160811317936
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 172.18 51.72 55.21 12.00 53.03 0.02
|
|
REAL TIME * 198.73 SEC
|
|
DISK USED * 6.10 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -514.45475201
|
|
2 -514.48033223
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -15.40928511
|
|
Zeroth-order total energy: -437.29640628
|
|
First-order energy: -77.15834573
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 3 1.05361196 -0.01608359 -514.47083560 -0.01608359 -0.62545839 0.54D-01 0.15D+00 1.23
|
|
2 1 3 1.20885125 -0.68942711 -515.14417913 -0.67334353 0.00089634 0.52D-03 0.29D-03 3.03
|
|
3 1 3 1.20694940 -0.69054277 -515.14529478 -0.00111565 -0.00118597 0.18D-04 0.30D-05 4.84
|
|
4 1 3 1.20723245 -0.69066478 -515.14541679 -0.00012201 0.00003065 0.59D-06 0.15D-06 6.65
|
|
5 1 3 1.20726782 -0.69067670 -515.14542871 -0.00001192 -0.00003029 0.34D-07 0.44D-08 8.45
|
|
6 1 3 1.20727143 -0.69067787 -515.14542989 -0.00000117 0.00000075 0.21D-08 0.26D-09 10.25
|
|
7 1 3 1.20727312 -0.69067834 -515.14543035 -0.00000047 -0.00000111 0.15D-09 0.14D-10 12.05
|
|
8 1 3 1.20727324 -0.69067837 -515.14543038 -0.00000003 0.00000003 0.13D-10 0.88D-12 13.84
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 3 1.20727324 -0.62849640 -515.08324841
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00752353 0.00520604
|
|
Space S -0.09749612 0.05281393
|
|
Space P -0.52347674 0.14925327
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.7%
|
|
S 9.2% 5.9%
|
|
P 0.5% 65.5% 6.8%
|
|
|
|
Initialization: 1.7%
|
|
Other: 4.6%
|
|
|
|
Total CPU: 13.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00520604 gnorms= 0.05281393 gnormp= 0.14925327 gnorm= 1.20727324
|
|
ecorri= -0.00752353 ecorrs= -0.09749612 ecorrp= -0.52347674 ecorr= -0.69067837
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/\222202 0.8910813
|
|
222220220222/\2 0.2647099
|
|
222220220222202 -0.2326167
|
|
2222/\220222202 0.1947444
|
|
222220202222202 -0.1321797
|
|
2222/\202222202 0.0819302
|
|
222220222222002 -0.0673233
|
|
2222022/\222202 -0.0516419
|
|
2222//2\\222202 0.0504442
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00520604 -0.00752352 0.67414252
|
|
Singles 0.05281393 -0.09749608 -0.21428428
|
|
Pairs 0.14925327 -0.52347673 -1.15053661
|
|
Total 1.20727324 -0.62849632 -0.69067837
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.45475201
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.27898289
|
|
One electron energy -1009.69966378
|
|
Two electron energy 341.54064283
|
|
Virial quotient -0.99974082
|
|
Correlation energy -0.69067837
|
|
!RSPT2 STATE 3.1 Energy -515.145430381434
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.76055056
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.47458009
|
|
|
|
!RSPT expec <3.1|H|3.1> -515.046858941146
|
|
|
|
Correlation energy -0.71483485
|
|
!RSPT3 STATE 3.1 Energy -515.169586864578
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 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 * 224.04 51.86 51.72 55.21 12.00 53.03 0.02
|
|
REAL TIME * 252.50 SEC
|
|
DISK USED * 6.10 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: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.13D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -9.25766835
|
|
Zeroth-order total energy: -431.14478952
|
|
First-order energy: -83.56503391
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03339945 -0.01001983 -514.71984327 -0.01001983 -0.60278085 0.33D-01 0.15D+00 0.69
|
|
2 1 1 1.18178465 -0.65135074 -515.36117417 -0.64133090 0.00123825 0.34D-03 0.30D-03 2.48
|
|
3 1 1 1.17698675 -0.65145207 -515.36127550 -0.00010133 -0.00096825 0.93D-05 0.31D-05 4.28
|
|
4 1 1 1.17734942 -0.65158979 -515.36141322 -0.00013772 0.00005129 0.23D-06 0.13D-06 6.09
|
|
5 1 1 1.17735418 -0.65159207 -515.36141550 -0.00000228 -0.00002256 0.10D-07 0.32D-08 7.89
|
|
6 1 1 1.17735780 -0.65159323 -515.36141666 -0.00000116 0.00000162 0.37D-09 0.16D-09 9.69
|
|
7 1 1 1.17735832 -0.65159333 -515.36141676 -0.00000010 -0.00000070 0.18D-10 0.62D-11 11.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.17735832 -0.59838583 -515.30820927
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00445248 0.00221392
|
|
Space S -0.07835097 0.03239916
|
|
Space P -0.51558239 0.14274524
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 9.6% 6.0%
|
|
P 0.5% 67.7% 7.2%
|
|
|
|
Initialization: 2.1%
|
|
Other: 4.7%
|
|
|
|
Total CPU: 11.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00221392 gnorms= 0.03239916 gnormp= 0.14274524 gnorm= 1.17735832
|
|
ecorri= -0.00445248 ecorrs= -0.07835097 ecorrp= -0.51558239 ecorr= -0.65159333
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220222202 0.9534605
|
|
2222202/\222202 0.2159109
|
|
222220202222202 -0.1472798
|
|
2222/\2/\222202 0.1126754
|
|
222202220222202 -0.0742297
|
|
|
|
|
|
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 0.00221392 -0.00445247 0.64189661
|
|
Singles 0.03239916 -0.07835098 -0.17063564
|
|
Pairs 0.14274524 -0.51558241 -1.12285430
|
|
Total 1.17735832 -0.59838587 -0.65159333
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.70982343
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.12286336
|
|
One electron energy -1010.87497640
|
|
Two electron energy 342.49996906
|
|
Virial quotient -1.00046310
|
|
Correlation energy -0.65159333
|
|
!RSPT2 STATE 1.1 Energy -515.361416762066
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.19773017
|
|
Dipole moment /Debye 0.00000000 0.00000000 3.04412705
|
|
|
|
!RSPT expec <1.1|H|1.1> -515.295094099990
|
|
|
|
Correlation energy -0.68907336
|
|
!RSPT3 STATE 1.1 Energy -515.398896789005
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 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 * 273.57 49.53 51.86 51.72 55.21 12.00 53.03 0.02
|
|
REAL TIME * 303.78 SEC
|
|
DISK USED * 6.10 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: 1 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -514.48033223
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D+00 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -12.31188151
|
|
Zeroth-order total energy: -434.19900268
|
|
First-order energy: -80.28132956
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03993120 -0.01197936 -514.49231159 -0.01197936 -0.56757029 0.40D-01 0.13D+00 1.10
|
|
2 1 2 1.17143213 -0.63304006 -515.11337229 -0.62106070 -0.00128786 0.30D-03 0.21D-03 2.90
|
|
3 1 2 1.17675241 -0.63611183 -515.11644406 -0.00307178 -0.00078565 0.71D-05 0.24D-05 4.70
|
|
4 1 2 1.17718262 -0.63626840 -515.11660063 -0.00015657 -0.00004655 0.22D-06 0.80D-07 6.50
|
|
5 1 2 1.17722972 -0.63628342 -515.11661566 -0.00001503 -0.00001812 0.91D-08 0.29D-08 8.30
|
|
6 1 2 1.17723652 -0.63628553 -515.11661776 -0.00000211 -0.00000196 0.40D-09 0.14D-09 10.10
|
|
7 1 2 1.17723780 -0.63628588 -515.11661811 -0.00000035 -0.00000059 0.20D-10 0.68D-11 11.90
|
|
8 1 2 1.17723804 -0.63628594 -515.11661817 -0.00000006 -0.00000009 0.11D-11 0.37D-12 13.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.17723804 -0.58311453 -515.06344676
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00679037 0.00386739
|
|
Space S -0.09448038 0.04141032
|
|
Space P -0.48184378 0.13196033
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.7%
|
|
S 9.3% 5.7%
|
|
P 0.5% 66.4% 7.2%
|
|
|
|
Initialization: 1.8%
|
|
Other: 4.4%
|
|
|
|
Total CPU: 13.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00386739 gnorms= 0.04141032 gnormp= 0.13196033 gnorm= 1.17723804
|
|
ecorri= -0.00679037 ecorrs= -0.09448038 ecorrp= -0.48184378 ecorr= -0.63628594
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220220222/\2 0.9411020
|
|
2222202/\222202 -0.2642870
|
|
222220202222/\2 -0.1046797
|
|
2222/\2/\222/\2 0.1045811
|
|
222202220222/\2 -0.0748433
|
|
2222202//222\\2 -0.0633888
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00386739 -0.00679037 0.62146679
|
|
Singles 0.04141032 -0.09448035 -0.20619115
|
|
Pairs 0.13196033 -0.48184376 -1.05156158
|
|
Total 1.17723804 -0.58311448 -0.63628594
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.48033223
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 514.39702782
|
|
One electron energy -1004.45874613
|
|
Two electron energy 336.32853738
|
|
Virial quotient -1.00139890
|
|
Correlation energy -0.63628594
|
|
!RSPT2 STATE 2.1 Energy -515.116618174453
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.10576963
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.26882197
|
|
|
|
!RSPT expec <2.1|H|2.1> -515.054791279246
|
|
|
|
Correlation energy -0.67627506
|
|
!RSPT3 STATE 2.1 Energy -515.156607287198
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 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 * 325.31 51.73 49.53 51.86 51.72 55.21 12.00 53.03 0.02
|
|
REAL TIME * 357.43 SEC
|
|
DISK USED * 6.10 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: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 40
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 45 conf 55 CSFs
|
|
N elec internal: 5325 conf 10570 CSFs
|
|
N-1 el internal: 5985 conf 18768 CSFs
|
|
N-2 el internal: 3033 conf 13782 CSFs
|
|
|
|
Number of electrons in valence space: 24
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 5 1 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 4 1 3 1 )
|
|
Number of active orbitals: 6 ( 2 2 2 0 )
|
|
Number of external orbitals: 303 ( 98 65 85 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -514.45475201
|
|
2 -514.48033223
|
|
1 -514.70982343
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 18768
|
|
|
|
Number of internal configurations: 2722
|
|
Number of singly external configurations: 1446476
|
|
Number of doubly external configurations: 2609307
|
|
Total number of contracted configurations: 4058505
|
|
Total number of uncontracted configurations: 161309214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 153.01359058
|
|
Core energy: -574.90071175
|
|
Zeroth-order valence energy: -9.72266217
|
|
Zeroth-order total energy: -431.60978334
|
|
First-order energy: -82.84496867
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 376780 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 3 1.04007149 -0.01202145 -514.46677346 -0.01202145 -0.61139989 0.40D-01 0.15D+00 1.23
|
|
2 1 3 1.19024090 -0.66967902 -515.12443104 -0.65765758 0.00055493 0.33D-03 0.22D-03 3.04
|
|
3 1 3 1.18832986 -0.67047770 -515.12522972 -0.00079868 -0.00094711 0.92D-05 0.20D-05 4.84
|
|
4 1 3 1.18857333 -0.67057756 -515.12532957 -0.00009986 0.00001595 0.25D-06 0.89D-07 6.64
|
|
5 1 3 1.18859332 -0.67058438 -515.12533639 -0.00000682 -0.00002126 0.11D-07 0.23D-08 8.44
|
|
6 1 3 1.18859645 -0.67058537 -515.12533738 -0.00000099 0.00000022 0.43D-09 0.12D-09 10.24
|
|
7 1 3 1.18859725 -0.67058557 -515.12533759 -0.00000020 -0.00000066 0.21D-10 0.45D-11 12.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.18859725 -0.61400640 -515.06875841
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00647401 0.00353728
|
|
Space S -0.08884385 0.03997307
|
|
Space P -0.51868853 0.14508690
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.6%
|
|
S 9.0% 5.6%
|
|
P 0.6% 64.7% 6.8%
|
|
|
|
Initialization: 2.0%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 12.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00353728 gnorms= 0.03997307 gnormp= 0.14508690 gnorm= 1.18859725
|
|
ecorri= -0.00647401 ecorrs= -0.08884385 ecorrp= -0.51868853 ecorr= -0.67058557
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/\222202 0.8910813
|
|
222220220222/\2 0.2647099
|
|
222220220222202 -0.2326167
|
|
2222/\220222202 0.1947444
|
|
222220202222202 -0.1321797
|
|
2222/\202222202 0.0819302
|
|
222220222222002 -0.0673233
|
|
2222022/\222202 -0.0516419
|
|
2222//2\\222202 0.0504442
|
|
|
|
|
|
RESULTS FOR STATE 3.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00353728 -0.00647399 0.65644439
|
|
Singles 0.03997307 -0.08884383 -0.19406117
|
|
Pairs 0.14508690 -0.51868852 -1.13296879
|
|
Total 1.18859725 -0.61400635 -0.67058557
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -514.45475201
|
|
Nuclear energy 153.01359058
|
|
Kinetic energy 515.34154676
|
|
One electron energy -1009.84157072
|
|
Two electron energy 341.70264256
|
|
Virial quotient -0.99958045
|
|
Correlation energy -0.67058557
|
|
!RSPT2 STATE 3.1 Energy -515.125337587432
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.78240820
|
|
Dipole moment /Debye 0.00000000 0.00000000 4.53013303
|
|
|
|
!RSPT expec <3.1|H|3.1> -515.051120373317
|
|
|
|
Correlation energy -0.70884184
|
|
!RSPT3 STATE 3.1 Energy -515.163593849943
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1861.98 500 700 610 900 950 970 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 20.07 500 610 700 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 * 375.35 50.04 51.73 49.53 51.86 51.72 55.21 12.00 53.03 0.02
|
|
REAL TIME * 409.25 SEC
|
|
DISK USED * 6.10 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -515.163593849943
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-515.16359385 -515.15660729 -515.39889679 -515.16958686 -515.16081132 -515.39961348 -514.45475201
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|