2136 lines
92 KiB
Plaintext
2136 lines
92 KiB
Plaintext
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Working directory : /state/partition2/1195636/molpro.HRPnrGxKKp/
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Global scratch directory : /state/partition2/1195636/molpro.HRPnrGxKKp/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195636/molpro.HRPnrGxKKp/
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id : irsamc
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Nodes nprocs
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compute-14-3.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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***,pyrazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding n(N) and 3pz
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memory,2000,m
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file,2,pyrazine_sa4cas9_avtz_b1u.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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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,2,4,1,6,2,3,1
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closed,5,0,4,0,4,0,3,0
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wf,42,1,0
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wf,42,5,0
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,5,0}
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{RS3,shift=0.3
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wf,42,5,0
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state,1,2}
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{RS3,shift=0.3
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wf,42,5,0
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,0
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state,1,3}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding n(
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64 bit serial version DATE: 18-Jan-22 TIME: 23:31:34
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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 pyrazine_sa4cas9_avtz_b1u.wfu assigned. Implementation=df Size= 19.77 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:4) = 0.00000000 0.00000000 0.00000000
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_DMY(2:4) = 0.00000000 0.00000000 0.00000000
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_DMZ(2:4) = 0.00000000 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.35778326
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_LUMO = 2.20000000
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_ELUMO = 0.09274428
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_ENERGY(1:4) = -262.84542541 -262.55764876 -262.53821216 -262.46675389
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.08204438
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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 = 13-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:6) = 0.24417837 -0.75851727 -0.00000000 1.95284424 -0.00000000 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.77 500 610 700 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 * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.26 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 N S aug-cc-pVTZ selected for orbital group 1
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Library entry N P aug-cc-pVTZ selected for orbital group 1
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Library entry N D aug-cc-pVTZ selected for orbital group 1
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Library entry N F aug-cc-pVTZ selected for orbital group 1
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Library entry C S aug-cc-pVTZ selected for orbital group 2
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Library entry C P aug-cc-pVTZ selected for orbital group 2
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Library entry C D aug-cc-pVTZ selected for orbital group 2
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Library entry C 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 N 7.00 0.000000000 0.000000000 -2.666201110
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2 N 7.00 0.000000000 0.000000000 2.666201110
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3 C 6.00 0.000000000 2.131886860 -1.315108630
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4 C 6.00 0.000000000 -2.131886860 -1.315108630
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5 C 6.00 0.000000000 2.131886860 1.315108630
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6 C 6.00 0.000000000 -2.131886860 1.315108630
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7 H 1.00 0.000000000 3.887514120 -2.352342260
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8 H 1.00 0.000000000 -3.887514120 -2.352342260
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9 H 1.00 0.000000000 3.887514120 2.352342260
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10 H 1.00 0.000000000 -3.887514120 2.352342260
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Bond lengths in Bohr (Angstrom)
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1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
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( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
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3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
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( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
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Bond angles
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1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
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2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
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3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
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5-3-7 120.57481266 6-4-8 120.57481266
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
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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: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
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NUCLEAR REPULSION ENERGY 209.08204438
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Eigenvalues of metric
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1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
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2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
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3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
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4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
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5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
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6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
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7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
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8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-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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2132.017 MB (compressed) written to integral file ( 64.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.12 SEC, REAL TIME: 16.16 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.50 SEC, REAL TIME: 5.77 SEC
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FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 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 1556.10 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.77 500 610 700 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 * 44.06 43.93 0.01
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REAL TIME * 164.31 SEC
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DISK USED * 5.34 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: 16 ( 5 0 4 0 4 0 3 0 )
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Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
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Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 734 (2036 determinants, 15876 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=5
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Number of states: 3
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Number of CSFs: 674 (2000 determinants, 15876 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: 0.25000
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Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
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Number of orbital rotations: 1277 ( 13 closed/active, 905 closed/virtual, 0 active/active, 359 active/virtual )
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Total number of variables: 9313
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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 10 43 0 -262.60201006 -262.60201006 -0.00000000 0.00002726 0.00000000 0.00000002 0.45E-06 3.26
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.94E-08)
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Final energy: -262.60201006
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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 1 1 s 0.99879
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2.1 2.00000 0.00000 3 1 s 1.00058
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3.1 2.00000 0.00000 1 2 s 0.64748 3 2 s 0.60759
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4.1 2.00000 0.00000 1 2 s -0.49785 3 2 s 0.59251 3 1 py 0.35094 3 1 pz 0.50685
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7 1 s 0.30932
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5.1 2.00000 0.00000 1 1 pz 0.26419 3 1 py -0.46352 3 1 pz 0.55364 7 1 s -0.63342
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7 3 s 0.29382
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6.1 1.00000 0.00000 1 2 s -0.33003 1 1 pz 0.76445 3 1 pz -0.55273 7 1 s 0.34233
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1.2 1.00000 0.00000 1 1 px 0.53982 3 1 px 0.59671
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2.2 1.00000 0.00000 1 1 px 0.74936 3 1 px -0.59976
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1.3 2.00000 0.00000 3 1 s 1.00104
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2.3 2.00000 0.00000 1 1 py 0.28599 3 2 s 0.91260 7 1 s 0.32076
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3.3 2.00000 0.00000 1 1 py -0.60387 3 1 py 0.43039 3 1 pz 0.70211
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4.3 2.00000 0.00000 3 4 s 0.31829 3 1 py 0.60404 3 1 pz -0.55793 7 1 s 0.72802
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7 3 s -0.43054
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1.4 1.00000 0.00000 3 1 px 0.86230
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1.5 2.00000 0.00000 1 1 s 0.99937
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2.5 2.00000 0.00000 3 1 s 1.00061
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3.5 2.00000 0.00000 1 2 s 0.75651 3 2 s 0.48247 3 1 py -0.25389 7 3 s -0.28582
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4.5 2.00000 0.00000 3 2 s 0.43836 3 4 s 0.34206 3 1 py 0.54579 7 1 s 0.80798
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7 3 s -0.31745
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5.5 1.00000 0.00000 1 2 s -0.44899 1 5 s -0.52349 1 1 pz 0.79878 3 2 s 0.33175
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3 5 s 0.59864
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6.5 1.00000 0.00000 1 5 s -6.56267 1 3 pz 0.27492 1 4 pz -1.37545 3 5 s 11.06291
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3 3 pz 0.64628 3 4 pz 3.52075 3 4 py -3.49428 3 3 d1- 1.30568
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3 3 d0 0.27367 3 3 d2+ 0.42253 7 3 s 2.64182 7 4 s 5.49610
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1.6 1.00000 0.00000 1 1 px 0.71451 3 1 px 0.47339
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2.6 1.00000 0.00000 1 1 px -0.85262 3 1 px 0.98816
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1.7 2.00000 0.00000 3 1 s 1.00033
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2.7 2.00000 0.00000 1 1 py 0.50820 1 3 py -0.29877 3 2 s 0.72257 3 5 s 0.27470
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3 1 pz -0.35989 7 1 s 0.41619 7 3 s -0.53529
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3.7 2.00000 0.00000 1 1 py -0.50565 3 5 s 0.28027 3 1 py 0.70079 7 1 s 0.75219
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7 3 s -0.27867
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|
1.8 1.00000 0.00000 3 1 px 0.95082 3 3 px 0.27206 3 4 px 0.31651
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 20 20 0 0.93769590
|
|
2 22 2 20 00 0 -0.15155087
|
|
2 20 0 20 20 2 -0.14226060
|
|
2 2b a 20 b0 a 0.09112413
|
|
2 2a b 20 a0 b 0.09112413
|
|
2 2b a 20 a0 b -0.08004093
|
|
2 2a b 20 b0 a -0.08004093
|
|
2 ba 2 20 ab 0 -0.06659078
|
|
2 ab 2 20 ba 0 -0.06659078
|
|
2 b0 a 20 2b a 0.05702643
|
|
2 a0 b 20 2a b 0.05702643
|
|
2 22 0 20 20 0 -0.05253213
|
|
2 aa 2 20 bb 0 0.05112981
|
|
2 bb 2 20 aa 0 0.05112981
|
|
|
|
Energy: -262.84542541
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
a 20 2 2b 20 0 -0.62898440 0.10996415 0.09455104
|
|
b 20 2 2a 20 0 0.62898440 -0.10996415 -0.09455104
|
|
2 20 b 20 20 a 0.05900107 0.59872783 -0.30906937
|
|
2 20 a 20 20 b -0.05900107 -0.59872783 0.30906937
|
|
2 2b 2 20 a0 0 -0.14193110 -0.30421577 -0.57776884
|
|
2 2a 2 20 b0 0 0.14193110 0.30421577 0.57776884
|
|
2 2b 2 ba a0 0 -0.12553174 0.02028884 0.01557456
|
|
2 2a 2 ab b0 0 -0.12553174 0.02028884 0.01557456
|
|
2 2b 0 20 a0 2 0.01012348 -0.02357933 0.09580653
|
|
2 2a 0 20 b0 2 -0.01012348 0.02357933 -0.09580653
|
|
2 2b 2 ab a0 0 0.09562956 -0.01464744 -0.00962704
|
|
2 2a 2 ba b0 0 0.09562956 -0.01464744 -0.00962704
|
|
2 a2 2 20 b0 0 -0.02205495 -0.04081897 -0.09084105
|
|
2 b2 2 20 a0 0 0.02205495 0.04081897 0.09084105
|
|
2 22 b 20 00 a 0.00274501 -0.05460869 0.08274866
|
|
2 22 a 20 00 b -0.00274501 0.05460869 -0.08274866
|
|
a 20 0 2b 20 2 0.08223474 -0.01054962 -0.01542708
|
|
b 20 0 2a 20 2 -0.08223474 0.01054962 0.01542708
|
|
2 ab b 20 20 a -0.01953147 -0.07979475 -0.04492110
|
|
2 ba a 20 20 b -0.01953147 -0.07979475 -0.04492110
|
|
2 2b 0 20 2a 0 -0.00384806 0.05424631 -0.06938421
|
|
2 2a 0 20 2b 0 0.00384806 -0.05424631 0.06938421
|
|
b 22 2 2a 00 0 -0.06376553 0.01779910 0.02310055
|
|
a 22 2 2b 00 0 0.06376553 -0.01779910 -0.02310055
|
|
a 22 2 b0 20 0 -0.01382390 -0.02803366 -0.06347891
|
|
b 22 2 a0 20 0 0.01382390 0.02803366 0.06347891
|
|
2 bb a 20 20 a 0.00940322 0.06220084 0.00734083
|
|
2 aa b 20 20 b 0.00940322 0.06220084 0.00734083
|
|
2 20 b 20 ab a -0.00843155 -0.01173067 -0.06006294
|
|
2 20 a 20 ba b -0.00843155 -0.01173067 -0.06006294
|
|
2 a0 2 20 b0 2 0.00195855 0.05700420 -0.05206771
|
|
2 b0 2 20 a0 2 -0.00195855 -0.05700420 0.05206771
|
|
a 22 0 2b 20 0 0.05630999 -0.01594018 -0.00775340
|
|
b 22 0 2a 20 0 -0.05630999 0.01594018 0.00775340
|
|
2 20 b ba 20 a -0.05478669 0.01460408 0.00861591
|
|
2 20 a ab 20 b -0.05478669 0.01460408 0.00861591
|
|
b 20 2 2a ab 0 -0.05397119 0.00525765 -0.00017103
|
|
a 20 2 2b ba 0 -0.05397119 0.00525765 -0.00017103
|
|
b 2b a 2a b0 a 0.05317886 -0.01208003 -0.01284313
|
|
a 2a b 2b a0 b -0.05317886 0.01208003 0.01284313
|
|
|
|
Energy: -262.55764874 -262.53821216 -262.46675391
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.845425408568
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.79038641
|
|
One electron energy -769.85219140
|
|
Two electron energy 297.92472161
|
|
Virial ratio 2.00020944
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -262.557648744370
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 261.30112770
|
|
One electron energy -762.29268764
|
|
Two electron energy 290.65299452
|
|
Virial ratio 2.00480871
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.5
|
|
=====================
|
|
!MCSCF STATE 2.5 Energy -262.538212161710
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.93400923
|
|
One electron energy -769.13691454
|
|
Two electron energy 297.51665800
|
|
Virial ratio 1.99849469
|
|
|
|
!MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 3.5
|
|
=====================
|
|
!MCSCF STATE 3.5 Energy -262.466753911841
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.09360781
|
|
One electron energy -769.31757465
|
|
Two electron energy 297.76877636
|
|
Virial ratio 1.99761737
|
|
|
|
!MCSCF STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMZ|1.5> 0.244178373688 au = 0.620598870997 Debye
|
|
!MCSCF trans <1.1|DMZ|2.5> -0.758517112878 au = -1.927831923749 Debye
|
|
!MCSCF trans <1.1|DMZ|3.5> 1.952844280164 au = 4.963309965579 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.63378 1 1 s 0.99879
|
|
2.1 2.00000 -11.31295 3 1 s 1.00058
|
|
3.1 2.00000 -1.34310 1 2 s 0.64748 3 2 s 0.60759
|
|
4.1 2.00000 -0.93289 1 2 s -0.49785 3 2 s 0.59251 3 1 py 0.35094 3 1 pz 0.50685
|
|
7 1 s 0.30932
|
|
5.1 2.00000 -0.75286 1 1 pz 0.26419 3 1 py -0.46352 3 1 pz 0.55364 7 1 s -0.63342
|
|
7 3 s 0.29382
|
|
6.1 1.76279 -0.41654 1 2 s -0.33003 1 1 pz 0.76445 3 1 pz -0.55273 7 1 s 0.34233
|
|
1.2 1.95247 -0.59004 1 1 px 0.52800 3 1 px 0.60604
|
|
2.2 0.34227 0.01563 1 1 px 0.75774 3 1 px -0.59033
|
|
1.3 2.00000 -11.31298 3 1 s 1.00104
|
|
2.3 2.00000 -1.08395 1 1 py 0.28599 3 2 s 0.91260 7 1 s 0.32076
|
|
3.3 2.00000 -0.73760 1 1 py -0.60387 3 1 py 0.43039 3 1 pz 0.70211
|
|
4.3 2.00000 -0.63827 3 4 s 0.31829 3 1 py 0.60404 3 1 pz -0.55793 7 1 s 0.72802
|
|
7 3 s -0.43054
|
|
1.4 1.68117 -0.35207 3 1 px 0.86230
|
|
1.5 2.00000 -15.63377 1 1 s 0.99937
|
|
2.5 2.00000 -11.31177 3 1 s 1.00061
|
|
3.5 2.00000 -1.24985 1 2 s 0.75651 3 2 s 0.48247 3 1 py -0.25389 7 3 s -0.28582
|
|
4.5 2.00000 -0.70404 3 2 s 0.43836 3 4 s 0.34206 3 1 py 0.54579 7 1 s 0.80798
|
|
7 3 s -0.31745
|
|
5.5 1.97455 -0.52560 1 2 s -0.44942 1 5 s -0.56331 1 1 pz 0.79948 3 2 s 0.33122
|
|
3 5 s 0.66578
|
|
6.5 0.25134 0.03736 1 5 s -6.55937 1 3 pz 0.27447 1 4 pz -1.37514 3 5 s 11.05907
|
|
3 3 pz 0.64767 3 4 pz 3.52030 3 4 py -3.49392 3 3 d1- 1.30472
|
|
3 3 d0 0.27380 3 3 d2+ 0.42258 7 3 s 2.64190 7 4 s 5.49608
|
|
1.6 1.68281 -0.43659 1 1 px 0.72317 3 1 px 0.46329
|
|
2.6 0.04064 0.33907 1 1 px -0.84529 3 1 px 0.99294
|
|
1.7 2.00000 -11.31177 3 1 s 1.00033
|
|
2.7 2.00000 -0.92154 1 1 py 0.50820 1 3 py -0.29877 3 2 s 0.72257 3 5 s 0.27470
|
|
3 1 pz -0.35989 7 1 s 0.41619 7 3 s -0.53529
|
|
3.7 2.00000 -0.58053 1 1 py -0.50565 3 5 s 0.28027 3 1 py 0.70079 7 1 s 0.75219
|
|
7 3 s -0.27867
|
|
1.8 0.31196 0.05775 3 1 px 0.95082 3 3 px 0.27206 3 4 px 0.31651
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2 20 2 20 20 0 0.93860584
|
|
2 22 2 20 00 0 -0.15156314
|
|
2 20 0 20 20 2 -0.14208535
|
|
2 2b a 20 b0 a 0.09138463
|
|
2 2a b 20 a0 b 0.09138463
|
|
2 2b a 20 a0 b -0.08007869
|
|
2 2a b 20 b0 a -0.08007869
|
|
2 ba 2 20 ab 0 -0.06651372
|
|
2 ab 2 20 ba 0 -0.06651372
|
|
2 b0 a 20 2b a 0.05696703
|
|
2 a0 b 20 2a b 0.05696703
|
|
2 22 0 20 20 0 -0.05262883
|
|
2 aa 2 20 bb 0 0.05113279
|
|
2 bb 2 20 aa 0 0.05113279
|
|
|
|
Energy: -262.84542541
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
a 20 2 2b 20 0 -0.62985564 0.10984465 0.09425606
|
|
b 20 2 2a 20 0 0.62985564 -0.10984465 -0.09425606
|
|
2 20 b 20 20 a 0.06017615 0.59986077 -0.30671859
|
|
2 20 a 20 20 b -0.06017615 -0.59986077 0.30671859
|
|
2 2b 2 20 a0 0 -0.14017079 -0.30350532 -0.57596412
|
|
2 2a 2 20 b0 0 0.14017079 0.30350532 0.57596412
|
|
2 2b 2 ba a0 0 -0.12619595 0.01840794 0.01203840
|
|
2 2a 2 ab b0 0 -0.12619595 0.01840794 0.01203840
|
|
2 a2 2 20 b0 0 -0.02406997 -0.04575302 -0.10005906
|
|
2 b2 2 20 a0 0 0.02406997 0.04575302 0.10005906
|
|
2 2b 2 ab a0 0 0.09622482 -0.01275604 -0.00608025
|
|
2 2a 2 ba b0 0 0.09622482 -0.01275604 -0.00608025
|
|
2 2b 0 20 a0 2 0.00986617 -0.02339051 0.09525521
|
|
2 2a 0 20 b0 2 -0.00986617 0.02339051 -0.09525521
|
|
2 22 b 20 00 a 0.00258534 -0.05458701 0.08277906
|
|
2 22 a 20 00 b -0.00258534 0.05458701 -0.08277906
|
|
a 20 0 2b 20 2 0.08225572 -0.01056458 -0.01534926
|
|
b 20 0 2a 20 2 -0.08225572 0.01056458 0.01534926
|
|
2 ab b 20 20 a -0.01837243 -0.06998563 -0.04933096
|
|
2 ba a 20 20 b -0.01837243 -0.06998563 -0.04933096
|
|
2 2b 0 20 2a 0 -0.00353416 0.05452789 -0.06906105
|
|
2 2a 0 20 2b 0 0.00353416 -0.05452789 0.06906105
|
|
b 22 2 2a 00 0 -0.06378591 0.01780422 0.02310661
|
|
a 22 2 2b 00 0 0.06378591 -0.01780422 -0.02310661
|
|
a 22 2 b0 20 0 -0.01373209 -0.02814208 -0.06365911
|
|
b 22 2 a0 20 0 0.01373209 0.02814208 0.06365911
|
|
2 20 b 20 ab a -0.00769371 -0.00562153 -0.06248183
|
|
2 20 a 20 ba b -0.00769371 -0.00562153 -0.06248183
|
|
2 bb a 20 20 a 0.00936753 0.06204520 0.00707040
|
|
2 aa b 20 20 b 0.00936753 0.06204520 0.00707040
|
|
2 a0 2 20 b0 2 0.00216784 0.05741546 -0.05176066
|
|
2 b0 2 20 a0 2 -0.00216784 -0.05741546 0.05176066
|
|
a 22 0 2b 20 0 0.05639733 -0.01593699 -0.00778861
|
|
b 22 0 2a 20 0 -0.05639733 0.01593699 0.00778861
|
|
2 20 b ba 20 a -0.05410431 0.01817571 0.00672418
|
|
2 20 a ab 20 b -0.05410431 0.01817571 0.00672418
|
|
b 2b a 2a b0 a 0.05336153 -0.01210487 -0.01286953
|
|
a 2a b 2b a0 b -0.05336153 0.01210487 0.01286953
|
|
|
|
Energy: -262.55764874 -262.53821216 -262.46675391
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 49.74 5.66 43.93 0.01
|
|
REAL TIME * 170.61 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.04 sec, npass= 1 Memory used: 3.51 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84542541
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26532083
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29270903
|
|
Total number of uncontracted configurations: 2974350222
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -21.26289698
|
|
Zeroth-order total energy: -134.15591606
|
|
First-order energy: -128.68950934
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37376151 words, CPU-Time: 1.62 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256394 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 1.06933636 -0.02080091 -262.86622632 -0.02080091 -0.88855589 0.69D-01 0.17D+00 17.38
|
|
2 1 1 1.24192643 -0.95237704 -263.79780245 -0.93157613 0.00309979 0.16D-03 0.17D-03 39.19
|
|
3 1 1 1.23681017 -0.95158333 -263.79700874 0.00079371 -0.00045832 0.13D-05 0.42D-06 61.09
|
|
4 1 1 1.23698054 -0.95163793 -263.79706334 -0.00005460 0.00002042 0.81D-08 0.60D-08 82.89
|
|
5 1 1 1.23697444 -0.95163613 -263.79706153 0.00000181 -0.00000259 0.12D-09 0.35D-10 104.74
|
|
6 1 1 1.23697497 -0.95163628 -263.79706169 -0.00000016 0.00000017 0.11D-11 0.67D-12 126.47
|
|
7 1 1 1.23697494 -0.95163628 -263.79706168 0.00000001 -0.00000002 0.18D-13 0.56D-14 148.55
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23697494 -0.88054379 -263.72596920
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00420834 0.00191364
|
|
Space S -0.16544087 0.06641161
|
|
Space P -0.71089458 0.16864969
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.5%
|
|
S 16.3% 14.6%
|
|
P 0.2% 56.1% 0.3%
|
|
|
|
Initialization: 3.6%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 148.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00191364 gnorms= 0.06641161 gnormp= 0.16864969 gnorm= 1.23697494
|
|
ecorri= -0.00420834 ecorrs= -0.16544087 ecorrp= -0.71089458 ecorr= -0.95163628
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222020220 0.9386058
|
|
22222/222\2220/022\ 0.1714637
|
|
2222222222222000220 -0.1515625
|
|
2222202220222020222 -0.1420854
|
|
2222/0222\22202/22\ 0.0943194
|
|
2222//22222220\\220 0.0885651
|
|
2222/\22222220/\220 0.0818943
|
|
2222222220222020220 -0.0526287
|
|
|
|
|
|
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 0.00191364 -0.00420834 0.94254005
|
|
Singles 0.06641161 -0.16544087 -0.35759616
|
|
Pairs 0.16864969 -0.71089458 -1.53658017
|
|
Total 1.23697494 -0.88054380 -0.95163628
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84542541
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.20202516
|
|
One electron energy -769.03099176
|
|
Two electron energy 296.15188569
|
|
Virial quotient -1.00226076
|
|
Correlation energy -0.95163628
|
|
!RSPT2 STATE 1.1 Energy -263.797061684691
|
|
|
|
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> -263.628170204760
|
|
|
|
Correlation energy -0.96823570
|
|
!RSPT3 STATE 1.1 Energy -263.813661107862
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 2156.71 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 2343.13 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.90D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -25.28014827
|
|
Zeroth-order total energy: -138.17316736
|
|
First-order energy: -124.38448139
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.10049233 -0.03014770 -262.58779644 -0.03014770 -0.86968259 0.10D+00 0.15D+00 17.15
|
|
2 1 1 1.26185857 -0.97513710 -263.53278584 -0.94498940 -0.00354905 0.38D-03 0.18D-03 39.15
|
|
3 1 1 1.27005072 -0.97890450 -263.53655325 -0.00376740 -0.00063649 0.60D-05 0.72D-06 61.14
|
|
4 1 1 1.27046303 -0.97903713 -263.53668587 -0.00013263 -0.00002788 0.18D-06 0.10D-07 83.05
|
|
5 1 1 1.27049030 -0.97904548 -263.53669422 -0.00000835 -0.00000622 0.87D-08 0.58D-09 104.95
|
|
6 1 1 1.27049346 -0.97904643 -263.53669518 -0.00000095 -0.00000048 0.61D-09 0.29D-10 126.92
|
|
7 1 1 1.27049406 -0.97904661 -263.53669536 -0.00000018 -0.00000012 0.35D-10 0.28D-11 148.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.27049406 -0.89789839 -263.45554714
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01081247 0.00741618
|
|
Space S -0.22105529 0.10427861
|
|
Space P -0.66603064 0.15879927
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.2%
|
|
S 16.2% 14.4%
|
|
P 0.1% 56.3% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 148.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00741618 gnorms= 0.10427861 gnormp= 0.15879927 gnorm= 1.27049406
|
|
ecorri= -0.01081247 ecorrs= -0.22105529 ecorrp= -0.66603064 ecorr= -0.97904661
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/202222222\20220 0.8907485
|
|
22222/222222/\\0220 0.2185775
|
|
22222/22222220\0220 -0.1982357
|
|
222/202220222\20222 -0.1163271
|
|
222/2/222\222\/022\ 0.1114474
|
|
222220222/22/\2022\ 0.0937109
|
|
222/222222222\00220 -0.0902064
|
|
222220222/22202022\ 0.0851148
|
|
222/222220222\20220 -0.0797575
|
|
222/202222222\/\220 -0.0792471
|
|
222//0222\222\2/22\ 0.0784621
|
|
22222/222222\/\0220 -0.0662537
|
|
222/2\222/222\/022\ -0.0604496
|
|
222//\2222222\/\220 0.0599861
|
|
222/022222222\20220 -0.0517903
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00741618 -0.01081246 0.95546725
|
|
Singles 0.10427861 -0.22105526 -0.48206661
|
|
Pairs 0.15879927 -0.66603062 -1.45244726
|
|
Total 1.27049406 -0.89789834 -0.97904661
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55764874
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.47593686
|
|
One electron energy -762.98147033
|
|
Two electron energy 290.36273060
|
|
Virial quotient -1.00404136
|
|
Correlation energy -0.97904661
|
|
!RSPT2 STATE 1.5 Energy -263.536695355939
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -263.326674218803
|
|
|
|
Correlation energy -0.97704233
|
|
!RSPT3 STATE 1.5 Energy -263.534691071898
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 4259.53 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 4501.47 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.53821216
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -21.11460025
|
|
Zeroth-order total energy: -134.00761933
|
|
First-order energy: -128.53059283
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.10315743 -0.03094723 -262.56915939 -0.03094723 -0.94994912 0.10D+00 0.18D+00 26.62
|
|
2 1 2 1.28401329 -1.03042489 -263.56863705 -0.99947766 0.00287561 0.17D-03 0.21D-03 48.55
|
|
3 1 2 1.28021860 -1.03010785 -263.56832001 0.00031704 -0.00059676 0.30D-05 0.58D-06 70.32
|
|
4 1 2 1.28034665 -1.03015159 -263.56836375 -0.00004374 0.00002152 0.17D-07 0.21D-07 92.04
|
|
5 1 2 1.28034454 -1.03015101 -263.56836317 0.00000057 -0.00000442 0.66D-09 0.12D-09 114.03
|
|
6 1 2 1.28034501 -1.03015115 -263.56836332 -0.00000014 0.00000023 0.62D-11 0.73D-11 135.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.28034501 -0.94604765 -263.48425981
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00608951 0.00310926
|
|
Space S -0.21145767 0.10017861
|
|
Space P -0.72850047 0.17705714
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 16.0%
|
|
S 14.9% 13.0%
|
|
P 0.2% 51.4% 0.2%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 135.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00310926 gnorms= 0.10017861 gnormp= 0.17705714 gnorm= 1.28034501
|
|
ecorri= -0.00608951 ecorrs= -0.21145767 ecorrp= -0.72850047 ecorr= -1.03015115
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222/22202022\ 0.8483299
|
|
22222/22222220\0220 -0.4292239
|
|
222/202222222\20220 -0.1553443
|
|
2222//222\22202022\ -0.1074655
|
|
2222/022222220\0222 -0.0811971
|
|
2222/\222/22202022\ -0.0779261
|
|
222222222/22200022\ -0.0771970
|
|
22222/222022202\220 0.0771138
|
|
2222/222222220\0220 0.0647050
|
|
2222//222/2220\\22\ 0.0626730
|
|
222202222/22202022\ -0.0622406
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00310926 -0.00608951 1.01688936
|
|
Singles 0.10017861 -0.21145765 -0.46051244
|
|
Pairs 0.17705714 -0.72850043 -1.58652808
|
|
Total 1.28034501 -0.94604760 -1.03015115
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.53821216
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.30178397
|
|
One electron energy -768.19611399
|
|
Two electron energy 295.54570630
|
|
Virial quotient -1.00101245
|
|
Correlation energy -1.03015115
|
|
!RSPT2 STATE 2.5 Energy -263.568363316329
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -263.336645527605
|
|
|
|
Correlation energy -1.02227013
|
|
!RSPT3 STATE 2.5 Energy -263.560482286968
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 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 * 6338.97 2079.43 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 6613.02 SEC
|
|
DISK USED * 5.34 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: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -262.46675391
|
|
2 -262.53821216
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -20.89073739
|
|
Zeroth-order total energy: -133.78375648
|
|
First-order energy: -128.68299744
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.14855600 -0.04456680 -262.51132071 -0.04456680 -0.98811491 0.15D+00 0.18D+00 40.20
|
|
2 1 3 1.32437300 -1.07709865 -263.54385256 -1.03253185 0.00466541 0.32D-03 0.26D-03 62.55
|
|
3 1 3 1.32023805 -1.07691210 -263.54366602 0.00018654 -0.00078042 0.54D-05 0.11D-05 84.52
|
|
4 1 3 1.32035944 -1.07695645 -263.54371036 -0.00004435 0.00004508 0.53D-07 0.30D-07 106.50
|
|
5 1 3 1.32035825 -1.07695619 -263.54371010 0.00000026 -0.00000666 0.14D-08 0.31D-09 128.37
|
|
6 1 3 1.32035835 -1.07695623 -263.54371014 -0.00000003 0.00000060 0.22D-10 0.10D-10 150.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 3 1.32035835 -0.98084872 -263.44760263
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00576756 0.00315850
|
|
Space S -0.24901285 0.14209647
|
|
Space P -0.72606832 0.17510338
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 23.5%
|
|
S 13.5% 11.9%
|
|
P 0.1% 46.9% 0.2%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 150.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00315850 gnorms= 0.14209647 gnormp= 0.17510338 gnorm= 1.32035835
|
|
ecorri= -0.00576756 ecorrs= -0.24901285 ecorrp= -0.72606832 ecorr= -1.07695623
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222220\0220 0.8145365
|
|
222220222/22202022\ 0.4337657
|
|
2222/222222220\0220 -0.1415051
|
|
22222/22202220\0222 -0.1347113
|
|
222/202222222\20220 0.1332981
|
|
222222222/22200022\ -0.1170674
|
|
22222/222022202\220 0.0976672
|
|
2222/\222/22202022\ 0.0915917
|
|
222/22222222\020220 -0.0900263
|
|
222220222/2220\/22\ -0.0803565
|
|
222220222/2220/\22\ 0.0772618
|
|
2222/022222220\0222 -0.0732002
|
|
22222/222222200\220 0.0652754
|
|
2222/\222/2220\/22\ -0.0607086
|
|
2222//222/2220\\22\ 0.0575651
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
22222022222220\0220 4.2 0.0531943
|
|
22222022222220\0220 7.2 -0.0508823
|
|
|
|
|
|
RESULTS FOR STATE 3.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00315850 -0.00576756 1.06429075
|
|
Singles 0.14209647 -0.24901280 -0.54682421
|
|
Pairs 0.17510338 -0.72606826 -1.59442277
|
|
Total 1.32035835 -0.98084862 -1.07695623
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.46675391
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.41394098
|
|
One electron energy -768.29240307
|
|
Two electron energy 295.66664856
|
|
Virial quotient -1.00049264
|
|
Correlation energy -1.07695623
|
|
!RSPT2 STATE 3.5 Energy -263.543710137976
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <3.5|H|3.5> -263.259741988489
|
|
|
|
Correlation energy -1.04702833
|
|
!RSPT3 STATE 3.5 Energy -263.513782243967
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 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 * 8438.00 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 8772.15 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 430 conf 734 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 123564 conf 676045 CSFs
|
|
N-2 el internal: 47451 conf 384467 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.84542541
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 676045
|
|
|
|
Number of internal configurations: 45354
|
|
Number of singly external configurations: 26532083
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29270903
|
|
Total number of uncontracted configurations: 2974350222
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -13.87921787
|
|
Zeroth-order total energy: -126.77223696
|
|
First-order energy: -136.07318845
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37376151 words, CPU-Time: 1.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2256394 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 1.06501840 -0.01950552 -262.86493093 -0.01950552 -0.88304829 0.65D-01 0.17D+00 14.18
|
|
2 1 1 1.23698344 -0.94571748 -263.79114288 -0.92621195 0.00287787 0.12D-03 0.16D-03 35.86
|
|
3 1 1 1.23198410 -0.94490552 -263.79033093 0.00081195 -0.00042473 0.10D-05 0.34D-06 57.50
|
|
4 1 1 1.23213986 -0.94495524 -263.79038065 -0.00004972 0.00001775 0.46D-08 0.48D-08 79.05
|
|
5 1 1 1.23213479 -0.94495372 -263.79037913 0.00000152 -0.00000225 0.71D-10 0.24D-10 100.63
|
|
6 1 1 1.23213519 -0.94495384 -263.79037925 -0.00000012 0.00000013 0.52D-12 0.46D-12 122.17
|
|
7 1 1 1.23213517 -0.94495383 -263.79037924 0.00000001 -0.00000002 0.89D-14 0.32D-14 143.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23213517 -0.87531328 -263.72073869
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00410634 0.00180869
|
|
Space S -0.16161125 0.06253981
|
|
Space P -0.70959569 0.16778668
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.5%
|
|
S 16.5% 15.0%
|
|
P 0.2% 57.2% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 143.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180869 gnorms= 0.06253981 gnormp= 0.16778668 gnorm= 1.23213517
|
|
ecorri= -0.00410634 ecorrs= -0.16161125 ecorrp= -0.70959569 ecorr= -0.94495383
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202222222020220 0.9386058
|
|
22222/222\2220/022\ 0.1714637
|
|
2222222222222000220 -0.1515625
|
|
2222202220222020222 -0.1420854
|
|
2222/0222\22202/22\ 0.0943194
|
|
2222//22222220\\220 0.0885651
|
|
2222/\22222220/\220 0.0818943
|
|
2222222220222020220 -0.0526287
|
|
|
|
|
|
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 0.00180869 -0.00410634 0.93608774
|
|
Singles 0.06253981 -0.16161125 -0.34893831
|
|
Pairs 0.16778668 -0.70959569 -1.53210326
|
|
Total 1.23213517 -0.87531328 -0.94495383
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.84542541
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.22718547
|
|
One electron energy -769.11296255
|
|
Two electron energy 296.24053893
|
|
Virial quotient -1.00213957
|
|
Correlation energy -0.94495383
|
|
!RSPT2 STATE 1.1 Energy -263.790379241812
|
|
|
|
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> -263.631276080123
|
|
|
|
Correlation energy -0.96827426
|
|
!RSPT3 STATE 1.1 Energy -263.813699664341
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 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 * 10487.24 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 10874.36 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.90D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.66D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -18.18649459
|
|
Zeroth-order total energy: -131.07951367
|
|
First-order energy: -131.47813507
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.61 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.08381781 -0.02514534 -262.58279409 -0.02514534 -0.85381079 0.84D-01 0.15D+00 16.83
|
|
2 1 1 1.24053499 -0.95155563 -263.50920437 -0.92641028 -0.00325517 0.23D-03 0.17D-03 38.55
|
|
3 1 1 1.24824432 -0.95498629 -263.51263503 -0.00343066 -0.00048877 0.17D-05 0.51D-06 60.22
|
|
4 1 1 1.24860395 -0.95509935 -263.51274809 -0.00011306 -0.00002072 0.19D-07 0.35D-08 81.86
|
|
5 1 1 1.24862004 -0.95510422 -263.51275297 -0.00000488 -0.00000326 0.28D-09 0.50D-10 103.52
|
|
6 1 1 1.24862135 -0.95510462 -263.51275336 -0.00000039 -0.00000021 0.52D-11 0.82D-12 125.14
|
|
7 1 1 1.24862146 -0.95510465 -263.51275339 -0.00000003 -0.00000003 0.11D-12 0.18D-13 146.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24862146 -0.88051821 -263.43816695
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00969572 0.00562079
|
|
Space S -0.20832021 0.08663678
|
|
Space P -0.66250228 0.15636389
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.1%
|
|
S 16.2% 14.4%
|
|
P 0.1% 56.5% 0.3%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 146.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00562079 gnorms= 0.08663678 gnormp= 0.15636389 gnorm= 1.24862146
|
|
ecorri= -0.00969572 ecorrs= -0.20832021 ecorrp= -0.66250228 ecorr= -0.95510465
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/202222222\20220 0.8907485
|
|
22222/222222/\\0220 0.2185775
|
|
22222/22222220\0220 -0.1982357
|
|
222/202220222\20222 -0.1163271
|
|
222/2/222\222\/022\ 0.1114474
|
|
222220222/22/\2022\ 0.0937109
|
|
222/222222222\00220 -0.0902064
|
|
222220222/22202022\ 0.0851148
|
|
222/222220222\20220 -0.0797575
|
|
222/202222222\/\220 -0.0792471
|
|
222//0222\222\2/22\ 0.0784621
|
|
22222/222222\/\0220 -0.0662537
|
|
222/2\222/222\/022\ -0.0604496
|
|
222//\2222222\/\220 0.0599861
|
|
222/022222222\20220 -0.0517903
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00562079 -0.00969572 0.93407058
|
|
Singles 0.08663678 -0.20832020 -0.45193296
|
|
Pairs 0.15636389 -0.66250226 -1.43724227
|
|
Total 1.24862146 -0.88051818 -0.95510465
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.55764874
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.38896261
|
|
One electron energy -762.81488255
|
|
Two electron energy 290.22008478
|
|
Virial quotient -1.00428292
|
|
Correlation energy -0.95510465
|
|
!RSPT2 STATE 1.5 Energy -263.512753391054
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -263.338610965115
|
|
|
|
Correlation energy -0.97512619
|
|
!RSPT3 STATE 1.5 Energy -263.532774937420
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 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 * 12575.83 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 12996.41 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.53821216
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -13.99708366
|
|
Zeroth-order total energy: -126.89010274
|
|
First-order energy: -135.64810942
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.55 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.08288183 -0.02486455 -262.56307671 -0.02486455 -0.92862089 0.83D-01 0.18D+00 25.73
|
|
2 1 2 1.25980014 -1.00213839 -263.54035055 -0.97727384 0.00254404 0.11D-03 0.16D-03 47.54
|
|
3 1 2 1.25614762 -1.00172465 -263.53993681 0.00041374 -0.00048365 0.14D-05 0.32D-06 69.19
|
|
4 1 2 1.25625907 -1.00176167 -263.53997383 -0.00003702 0.00001585 0.53D-08 0.84D-08 90.74
|
|
5 1 2 1.25625647 -1.00176090 -263.53997306 0.00000077 -0.00000291 0.14D-09 0.31D-10 112.33
|
|
6 1 2 1.25625683 -1.00176101 -263.53997317 -0.00000011 0.00000013 0.74D-12 0.11D-11 133.94
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.25625683 -0.92488396 -263.46309612
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00561189 0.00257587
|
|
Space S -0.19641919 0.08073384
|
|
Space P -0.72285288 0.17294712
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.6%
|
|
S 14.9% 13.1%
|
|
P 0.1% 51.6% 0.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 133.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00257587 gnorms= 0.08073384 gnormp= 0.17294712 gnorm= 1.25625683
|
|
ecorri= -0.00561189 ecorrs= -0.19641919 ecorrp= -0.72285288 ecorr= -1.00176101
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220222/22202022\ 0.8483299
|
|
22222/22222220\0220 -0.4292239
|
|
222/202222222\20220 -0.1553443
|
|
2222//222\22202022\ -0.1074655
|
|
2222/022222220\0222 -0.0811971
|
|
2222/\222/22202022\ -0.0779261
|
|
222222222/22200022\ -0.0771970
|
|
22222/222022202\220 0.0771138
|
|
2222/222222220\0220 0.0647050
|
|
2222//222/2220\\22\ 0.0626730
|
|
222202222/22202022\ -0.0622406
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00257587 -0.00561189 0.98960428
|
|
Singles 0.08073384 -0.19641918 -0.42549139
|
|
Pairs 0.17294712 -0.72285286 -1.56587389
|
|
Total 1.25625683 -0.92488393 -1.00176101
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.53821216
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.34091534
|
|
One electron energy -768.34946111
|
|
Two electron energy 295.72744357
|
|
Virial quotient -1.00075589
|
|
Correlation energy -1.00176101
|
|
!RSPT2 STATE 2.5 Energy -263.539973166803
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -263.349101628917
|
|
|
|
Correlation energy -1.01868541
|
|
!RSPT3 STATE 2.5 Energy -263.556897569891
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 14619.70 2043.87 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01
|
|
REAL TIME * 15067.39 SEC
|
|
DISK USED * 5.34 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: 5 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 395 conf 674 CSFs
|
|
N elec internal: 111197 conf 357062 CSFs
|
|
N-1 el internal: 120529 conf 673870 CSFs
|
|
N-2 el internal: 44592 conf 382887 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 )
|
|
Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -262.46675391
|
|
2 -262.53821216
|
|
1 -262.55764874
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.16D-01
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 673870
|
|
|
|
Number of internal configurations: 44934
|
|
Number of singly external configurations: 26446288
|
|
Number of doubly external configurations: 2693466
|
|
Total number of contracted configurations: 29184688
|
|
Total number of uncontracted configurations: 2961660571
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.62D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97506346
|
|
Zeroth-order valence energy: -13.80203622
|
|
Zeroth-order total energy: -126.69505530
|
|
First-order energy: -135.77169861
|
|
|
|
Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.10404561 -0.03121368 -262.49796760 -0.03121368 -0.95490481 0.10D+00 0.18D+00 40.09
|
|
2 1 3 1.27878614 -1.03146934 -263.49822325 -1.00025565 0.00357103 0.15D-03 0.18D-03 61.81
|
|
3 1 3 1.27454727 -1.03099028 -263.49774419 0.00047906 -0.00055159 0.17D-05 0.52D-06 83.62
|
|
4 1 3 1.27467966 -1.03103434 -263.49778825 -0.00004406 0.00002499 0.94D-08 0.10D-07 105.28
|
|
5 1 3 1.27467533 -1.03103308 -263.49778699 0.00000126 -0.00000347 0.19D-09 0.60D-10 126.85
|
|
6 1 3 1.27467577 -1.03103321 -263.49778713 -0.00000013 0.00000023 0.15D-11 0.15D-11 148.47
|
|
7 1 3 1.27467576 -1.03103321 -263.49778712 0.00000000 -0.00000003 0.34D-13 0.12D-13 170.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.27467576 -0.94863048 -263.41538439
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00524098 0.00247090
|
|
Space S -0.22252179 0.10053111
|
|
Space P -0.72086771 0.17167375
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 20.7%
|
|
S 14.0% 12.5%
|
|
P 0.1% 48.7% 0.2%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 170.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00247090 gnorms= 0.10053111 gnormp= 0.17167375 gnorm= 1.27467576
|
|
ecorri= -0.00524098 ecorrs= -0.22252179 ecorrp= -0.72086771 ecorr= -1.03103321
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/22222220\0220 0.8145365
|
|
222220222/22202022\ 0.4337657
|
|
2222/222222220\0220 -0.1415051
|
|
22222/22202220\0222 -0.1347113
|
|
222/202222222\20220 0.1332981
|
|
222222222/22200022\ -0.1170674
|
|
22222/222022202\220 0.0976672
|
|
2222/\222/22202022\ 0.0915917
|
|
222/22222222\020220 -0.0900263
|
|
222220222/2220\/22\ -0.0803565
|
|
222220222/2220/\22\ 0.0772618
|
|
2222/022222220\0222 -0.0732002
|
|
22222/222222200\220 0.0652754
|
|
2222/\222/2220\/22\ -0.0607086
|
|
2222//222/2220\\22\ 0.0575651
|
|
|
|
|
|
RESULTS FOR STATE 3.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00247090 -0.00524098 1.01964073
|
|
Singles 0.10053111 -0.22252179 -0.48370226
|
|
Pairs 0.17167375 -0.72086771 -1.56697168
|
|
Total 1.27467576 -0.94863048 -1.03103321
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.46675391
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.46839093
|
|
One electron energy -768.48208596
|
|
Two electron energy 295.90225446
|
|
Virial quotient -1.00011157
|
|
Correlation energy -1.03103321
|
|
!RSPT2 STATE 3.5 Energy -263.497787120530
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <3.5|H|3.5> -263.284026070887
|
|
|
|
Correlation energy -1.04175701
|
|
!RSPT3 STATE 3.5 Energy -263.508510924796
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 16724.66 2104.95 2043.87 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93
|
|
REAL TIME * 17217.96 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.508510924796
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-263.50851092 -263.55689757 -263.53277494 -263.81369966 -263.51378224 -263.56048229 -263.53469107 -263.81366111
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|