1757 lines
75 KiB
Plaintext
1757 lines
75 KiB
Plaintext
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Working directory : /state/partition2/1195561/molpro.1EmPAUpcTv/
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Global scratch directory : /state/partition2/1195561/molpro.1EmPAUpcTv/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1195561/molpro.1EmPAUpcTv/
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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= 0.01 sec
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***,pyrazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B2u,2B2u calculation adding n(N) and 3py
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memory,2000,m
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file,2,pyrazine_sa3cas9_avtz_b2u.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,6,2,5,1,5,2,3,1
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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,42,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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,1B2u,2B2u calculation adding n(
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64 bit serial version DATE: 18-Jan-22 TIME: 15:23:54
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 pyrazine_sa3cas9_avtz_b2u.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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(2:3) = 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 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(1:3) = -262.85010331 -262.66383802 -262.57467410
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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(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.56442816 -0.29534189 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.77 500 610 700 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 * 0.12 0.01
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REAL TIME * 0.18 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: 12.96 SEC, REAL TIME: 15.57 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.41 SEC, REAL TIME: 5.70 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 * 43.60 43.48 0.01
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REAL TIME * 165.40 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 1 1 1 2 0 1 )
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Number of external orbitals: 343 ( 59 32 52 27 60 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: 720 (2016 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=3
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Number of states: 2
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Number of CSFs: 654 (1980 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 1271 ( 13 closed/active, 905 closed/virtual, 0 active/active, 353 active/virtual )
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Total number of variables: 7247
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 8 40 0 -262.69620515 -262.69620515 -0.00000000 0.00002476 0.00000000 0.00000002 0.32E-08 3.18
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07)
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Final energy: -262.69620515
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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 0.99875
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2.1 2.00000 0.00000 3 1 s 1.00055
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3.1 2.00000 0.00000 1 2 s 0.64977 3 2 s 0.60679
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4.1 2.00000 0.00000 1 2 s -0.50183 3 2 s 0.59328 3 1 py 0.34718 3 1 pz 0.50155
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7 1 s 0.31058
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5.1 2.00000 0.00000 1 1 pz 0.27241 3 1 py -0.46712 3 1 pz 0.54332 7 1 s -0.62992
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7 3 s 0.29363
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6.1 1.00000 0.00000 1 2 s -0.31629 1 1 pz 0.75948 3 1 pz -0.56410 7 1 s 0.34777
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1.2 1.00000 0.00000 1 1 px 0.50869 3 1 px 0.63364
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2.2 1.00000 0.00000 1 1 px 0.86915 3 1 px -0.58199
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1.3 2.00000 0.00000 3 1 s 1.00101
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2.3 2.00000 0.00000 1 1 py 0.28685 3 2 s 0.91216 7 1 s 0.32095
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3.3 2.00000 0.00000 1 1 py -0.60387 3 1 py 0.43169 3 1 pz 0.69808
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4.3 2.00000 0.00000 3 4 s 0.30912 3 1 py 0.60250 3 1 pz -0.55962 7 1 s 0.72729
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7 3 s -0.42530
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5.3 1.00000 0.00000 1 4 py 0.29756 3 4 s -0.66924 3 5 s -0.64863 3 3 py -0.48500
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3 4 py -1.32075 3 4 pz 1.13511 7 3 s 0.89288 7 4 s 2.82800
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1.4 1.00000 0.00000 3 1 px 0.88459
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1.5 2.00000 0.00000 1 1 s 0.99933
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2.5 2.00000 0.00000 3 1 s 1.00058
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3.5 2.00000 0.00000 1 2 s 0.76678 3 2 s 0.47389 7 3 s -0.28437
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4.5 2.00000 0.00000 3 2 s 0.44046 3 4 s 0.33881 3 1 py 0.54464 7 1 s 0.80859
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7 3 s -0.32677
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5.5 1.00000 0.00000 1 2 s -0.42801 1 5 s -0.58126 1 1 pz 0.80122 3 2 s 0.34144
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3 5 s 0.69084
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1.6 1.00000 0.00000 1 1 px 0.73901 3 1 px 0.47131
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2.6 1.00000 0.00000 1 1 px -0.81792 3 1 px 1.03233
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1.7 2.00000 0.00000 3 1 s 1.00029
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2.7 2.00000 0.00000 1 1 py 0.50834 1 3 py -0.29520 3 2 s 0.72157 3 5 s 0.26718
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3 1 pz -0.35921 7 1 s 0.41540 7 3 s -0.53654
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3.7 2.00000 0.00000 1 1 py -0.50511 3 5 s 0.27825 3 1 py 0.70015 7 1 s 0.75282
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7 3 s -0.28490
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1.8 1.00000 0.00000 3 1 px 1.10606
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CI Coefficients of symmetry 1
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=============================
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2 20 0 2 2 20 0 0.93344942
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2 22 0 2 2 00 0 -0.16432729
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2 20 0 0 2 20 2 -0.15118740
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2 2a 0 b 2 a0 b 0.09623337
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2 2b 0 a 2 b0 a 0.09623337
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2 2b 0 a 2 a0 b -0.08060154
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2 2a 0 b 2 b0 a -0.08060154
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2 ab 0 2 2 ba 0 -0.07122008
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2 ba 0 2 2 ab 0 -0.07122008
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2 b0 0 a 2 2b a 0.06169469
|
|
2 a0 0 b 2 2a b 0.06169469
|
|
2 aa 0 2 2 bb 0 0.05363291
|
|
2 bb 0 2 2 aa 0 0.05363291
|
|
|
|
Energy: -262.85010331
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
b 20 a 2 2 20 0 0.00426448 -0.64145722
|
|
a 20 b 2 2 20 0 -0.00426448 0.64145722
|
|
2 2b 0 a 2 20 0 0.52679986 0.00202488
|
|
2 2a 0 b 2 20 0 -0.52679986 -0.00202488
|
|
2 20 0 2 2 b0 a 0.33525095 0.00383820
|
|
2 20 0 2 2 a0 b -0.33525095 -0.00383820
|
|
2 b2 0 a 2 20 0 0.14808360 0.00090408
|
|
2 a2 0 b 2 20 0 -0.14808360 -0.00090408
|
|
2 2b a 2 b a0 0 0.00058537 -0.12507480
|
|
2 2a b 2 a b0 0 0.00058537 -0.12507480
|
|
2 2a 0 a 2 bb 0 0.11635875 0.00074610
|
|
2 2b 0 b 2 aa 0 0.11635875 0.00074610
|
|
2 2b 0 a 2 ba 0 -0.11531869 -0.00090160
|
|
2 2a 0 b 2 ab 0 -0.11531869 -0.00090160
|
|
2 20 0 0 2 2b a 0.09877249 0.00086491
|
|
2 20 0 0 2 2a b -0.09877249 -0.00086491
|
|
2 bb 0 2 2 a0 a -0.09808623 -0.00103761
|
|
2 aa 0 2 2 b0 b -0.09808623 -0.00103761
|
|
2 ab 0 2 2 b0 a 0.09737843 0.00081809
|
|
2 ba 0 2 2 a0 b 0.09737843 0.00081809
|
|
b 20 a 0 2 20 2 -0.00046843 0.09419138
|
|
a 20 b 0 2 20 2 0.00046843 -0.09419138
|
|
2 a0 0 b 2 20 2 0.09407481 0.00113732
|
|
2 b0 0 a 2 20 2 -0.09407481 -0.00113732
|
|
2 2a a 2 b b0 0 -0.00048087 0.09374926
|
|
2 2b b 2 a a0 0 -0.00048087 0.09374926
|
|
b 22 a 2 2 00 0 -0.00043633 0.07704157
|
|
a 22 b 2 2 00 0 0.00043633 -0.07704157
|
|
2 20 0 2 2 0b a -0.07135480 -0.00082395
|
|
2 20 0 2 2 0a b 0.07135480 0.00082395
|
|
b 2b a a 2 b0 a -0.00058712 0.06066396
|
|
a 2a b b 2 a0 b 0.00058712 -0.06066396
|
|
2 02 0 2 2 b0 a -0.05589444 -0.00057475
|
|
2 02 0 2 2 a0 b 0.05589444 0.00057475
|
|
2 0b 0 a 2 20 2 -0.05469402 -0.00043563
|
|
2 0a 0 b 2 20 2 0.05469402 0.00043563
|
|
b 2a a b 2 a0 b -0.00064440 0.05465734
|
|
a 2b b a 2 b0 a 0.00064440 -0.05465734
|
|
2 20 a b b 20 a -0.00032977 0.05390125
|
|
2 20 b a a 20 b -0.00032977 0.05390125
|
|
2 2b 0 a 2 02 0 -0.05286390 -0.00034230
|
|
2 2a 0 b 2 02 0 0.05286390 0.00034230
|
|
b 22 a 0 2 20 0 0.00004864 0.05114699
|
|
a 22 b 0 2 20 0 -0.00004864 -0.05114699
|
|
|
|
Energy: -262.66383802 -262.57467410
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.850103313282
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.95026279
|
|
One electron energy -770.17547936
|
|
Two electron energy 298.24333167
|
|
Virial ratio 1.99961909
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.663838021858
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.51254787
|
|
One electron energy -770.13437289
|
|
Two electron energy 298.38849049
|
|
Virial ratio 1.99677924
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -262.574674102462
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 261.39884451
|
|
One electron energy -762.29615658
|
|
Two electron energy 290.63943810
|
|
Virial ratio 2.00449822
|
|
|
|
!MCSCF STATE 2.3 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|DMY|1.3> -0.564428176661 au = -1.434539365238 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> -0.295341885877 au = -0.750635030307 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.63375 1 1 s 0.99875
|
|
2.1 2.00000 -11.31323 3 1 s 1.00055
|
|
3.1 2.00000 -1.34651 1 2 s 0.64977 3 2 s 0.60679
|
|
4.1 2.00000 -0.93575 1 2 s -0.50183 3 2 s 0.59328 3 1 py 0.34718 3 1 pz 0.50155
|
|
7 1 s 0.31058
|
|
5.1 2.00000 -0.75676 1 1 pz 0.27241 3 1 py -0.46712 3 1 pz 0.54332 7 1 s -0.62992
|
|
7 3 s 0.29363
|
|
6.1 1.68956 -0.40847 1 2 s -0.31629 1 1 pz 0.75948 3 1 pz -0.56410 7 1 s 0.34777
|
|
1.2 1.92159 -0.59419 1 1 px 0.52743 3 1 px 0.62086
|
|
2.2 0.35115 0.01892 1 1 px 0.85791 3 1 px -0.59560
|
|
1.3 2.00000 -11.31327 3 1 s 1.00101
|
|
2.3 2.00000 -1.08700 1 1 py 0.28685 3 2 s 0.91216 7 1 s 0.32095
|
|
3.3 2.00000 -0.74005 1 1 py -0.60387 3 1 py 0.43169 3 1 pz 0.69808
|
|
4.3 2.00000 -0.64060 3 4 s 0.30912 3 1 py 0.60250 3 1 pz -0.55962 7 1 s 0.72729
|
|
7 3 s -0.42530
|
|
5.3 0.33333 0.02349 1 4 py 0.29756 3 4 s -0.66924 3 5 s -0.64863 3 3 py -0.48500
|
|
3 4 py -1.32075 3 4 pz 1.13511 7 3 s 0.89288 7 4 s 2.82800
|
|
1.4 1.68206 -0.35731 3 1 px 0.88459
|
|
1.5 2.00000 -15.63376 1 1 s 0.99933
|
|
2.5 2.00000 -11.31205 3 1 s 1.00058
|
|
3.5 2.00000 -1.25619 1 2 s 0.76678 3 2 s 0.47389 7 3 s -0.28437
|
|
4.5 2.00000 -0.70686 3 2 s 0.44046 3 4 s 0.33881 3 1 py 0.54464 7 1 s 0.80859
|
|
7 3 s -0.32677
|
|
5.5 1.97328 -0.52354 1 2 s -0.42801 1 5 s -0.58126 1 1 pz 0.80122 3 2 s 0.34144
|
|
3 5 s 0.69084
|
|
1.6 1.79429 -0.45418 1 1 px 0.74142 3 1 px 0.46826
|
|
2.6 0.06917 0.33051 1 1 px -0.81574 3 1 px 1.03372
|
|
1.7 2.00000 -11.31205 3 1 s 1.00029
|
|
2.7 2.00000 -0.92483 1 1 py 0.50834 1 3 py -0.29520 3 2 s 0.72157 3 5 s 0.26718
|
|
3 1 pz -0.35921 7 1 s 0.41540 7 3 s -0.53654
|
|
3.7 2.00000 -0.58326 1 1 py -0.50511 3 5 s 0.27825 3 1 py 0.70015 7 1 s 0.75282
|
|
7 3 s -0.28490
|
|
1.8 0.18557 0.09073 3 1 px 1.10606
|
|
|
|
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 0 2 2 20 0 0.93262454
|
|
2 22 0 2 2 00 0 -0.16432729
|
|
2 20 0 0 2 20 2 -0.15127452
|
|
2 2a 0 b 2 a0 b 0.09602395
|
|
2 2b 0 a 2 b0 a 0.09602395
|
|
2 2b 0 a 2 a0 b -0.08058698
|
|
2 2a 0 b 2 b0 a -0.08058698
|
|
2 ab 0 2 2 ba 0 -0.07059897
|
|
2 ba 0 2 2 ab 0 -0.07059897
|
|
2 b0 0 a 2 2b a 0.06173049
|
|
2 a0 0 b 2 2a b 0.06173049
|
|
2 bb 0 2 2 aa 0 0.05363291
|
|
2 aa 0 2 2 bb 0 0.05363291
|
|
|
|
Energy: -262.85010331
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
b 20 a 2 2 20 0 0.00427850 -0.64303078
|
|
a 20 b 2 2 20 0 -0.00427850 0.64303078
|
|
2 2b 0 a 2 20 0 0.52312149 0.00200167
|
|
2 2a 0 b 2 20 0 -0.52312149 -0.00200167
|
|
2 20 0 2 2 b0 a 0.33737303 0.00385152
|
|
2 20 0 2 2 a0 b -0.33737303 -0.00385152
|
|
2 b2 0 a 2 20 0 0.15945262 0.00094683
|
|
2 a2 0 b 2 20 0 -0.15945262 -0.00094683
|
|
2 2b a 2 b a0 0 0.00058751 -0.12561973
|
|
2 2a b 2 a b0 0 0.00058751 -0.12561973
|
|
2 2a 0 b 2 ab 0 -0.11657580 -0.00090309
|
|
2 2b 0 a 2 ba 0 -0.11657580 -0.00090309
|
|
2 2a 0 a 2 bb 0 0.11562024 0.00074208
|
|
2 2b 0 b 2 aa 0 0.11562024 0.00074208
|
|
2 20 0 0 2 2b a 0.09926639 0.00086281
|
|
2 20 0 0 2 2a b -0.09926639 -0.00086281
|
|
2 bb 0 2 2 a0 a -0.09814279 -0.00103821
|
|
2 aa 0 2 2 b0 b -0.09814279 -0.00103821
|
|
2 b0 0 a 2 20 2 -0.09516269 -0.00114554
|
|
2 a0 0 b 2 20 2 0.09516269 0.00114554
|
|
b 20 a 0 2 20 2 -0.00047135 0.09444128
|
|
a 20 b 0 2 20 2 0.00047135 -0.09444128
|
|
2 2a a 2 b b0 0 -0.00048225 0.09434565
|
|
2 2b b 2 a a0 0 -0.00048225 0.09434565
|
|
2 ab 0 2 2 b0 a 0.08888312 0.00072236
|
|
2 ba 0 2 2 a0 b 0.08888312 0.00072236
|
|
b 22 a 2 2 00 0 -0.00043633 0.07704157
|
|
a 22 b 2 2 00 0 0.00043633 -0.07704157
|
|
2 20 0 2 2 0b a -0.07048638 -0.00081249
|
|
2 20 0 2 2 0a b 0.07048638 0.00081249
|
|
b 2b a a 2 b0 a -0.00058643 0.06060051
|
|
a 2a b b 2 a0 b 0.00058643 -0.06060051
|
|
2 02 0 2 2 b0 a -0.05785796 -0.00058609
|
|
2 02 0 2 2 a0 b 0.05785796 0.00058609
|
|
b 2a a b 2 a0 b -0.00064283 0.05463305
|
|
a 2b b a 2 b0 a 0.00064283 -0.05463305
|
|
2 20 a b b 20 a -0.00033338 0.05438944
|
|
2 20 b a a 20 b -0.00033338 0.05438944
|
|
2 0b 0 a 2 20 2 -0.05259625 -0.00041031
|
|
2 0a 0 b 2 20 2 0.05259625 0.00041031
|
|
2 2b 0 a 2 02 0 -0.05208277 -0.00033583
|
|
2 2a 0 b 2 02 0 0.05208277 0.00033583
|
|
b 22 a 0 2 20 0 0.00004829 0.05117057
|
|
a 22 b 0 2 20 0 -0.00004829 -0.05117057
|
|
|
|
Energy: -262.66383802 -262.57467410
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 49.10 5.50 43.48 0.01
|
|
REAL TIME * 171.58 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: 407 conf 720 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 129889 conf 737370 CSFs
|
|
N-2 el internal: 47122 conf 397062 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 32 54 27 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 1.99 sec, npass= 1 Memory used: 3.51 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85010331
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 737370
|
|
|
|
Number of internal configurations: 45295
|
|
Number of singly external configurations: 30108738
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32847118
|
|
Total number of uncontracted configurations: 3079836421
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -21.04201291
|
|
Zeroth-order total energy: -133.93462643
|
|
First-order energy: -128.91547688
|
|
|
|
Diagonal Coupling coefficients finished. Storage:38118411 words, CPU-Time: 1.68 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2287662 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 1.07135437 -0.02140631 -262.87150962 -0.02140631 -0.88660344 0.71D-01 0.17D+00 17.67
|
|
2 1 1 1.24129345 -0.94790179 -263.79800510 -0.92649548 0.00359682 0.23D-03 0.27D-03 43.57
|
|
3 1 1 1.23535442 -0.94722723 -263.79733054 0.00067456 -0.00069017 0.25D-05 0.10D-05 69.37
|
|
4 1 1 1.23559785 -0.94730673 -263.79741004 -0.00007950 0.00003772 0.24D-07 0.13D-07 95.10
|
|
5 1 1 1.23558630 -0.94730332 -263.79740663 0.00000341 -0.00000453 0.32D-09 0.12D-09 120.87
|
|
6 1 1 1.23558750 -0.94730368 -263.79740699 -0.00000036 0.00000035 0.45D-11 0.18D-11 146.59
|
|
7 1 1 1.23558741 -0.94730365 -263.79740696 0.00000003 -0.00000004 0.72D-13 0.23D-13 172.31
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23558741 -0.87662743 -263.72673074
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00453414 0.00210462
|
|
Space S -0.16922583 0.06776715
|
|
Space P -0.70286746 0.16571564
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.7%
|
|
S 15.0% 13.3%
|
|
P 0.1% 60.1% 0.3%
|
|
|
|
Initialization: 3.1%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 172.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00210462 gnorms= 0.06776715 gnormp= 0.16571564 gnorm= 1.23558741
|
|
ecorri= -0.00453414 ecorrs= -0.16922583 ecorrp= -0.70286746 ecorr= -0.94730365
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202220222220220 0.9326245
|
|
22222/2220\222/022\ 0.1766109
|
|
2222222220222200220 -0.1643271
|
|
2222202220022220222 -0.1512752
|
|
2222/02220\2222/22\ 0.1032373
|
|
2222//22202222\\220 0.0928952
|
|
2222/\22202222/\220 0.0875649
|
|
|
|
|
|
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 0.00210462 -0.00453414 0.93750427
|
|
Singles 0.06776715 -0.16922583 -0.36573861
|
|
Pairs 0.16571564 -0.70286746 -1.51906931
|
|
Total 1.23558741 -0.87662743 -0.94730365
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85010331
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.27152110
|
|
One electron energy -769.18360515
|
|
Two electron energy 296.30415381
|
|
Virial quotient -1.00199750
|
|
Correlation energy -0.94730365
|
|
!RSPT2 STATE 1.1 Energy -263.797406962496
|
|
|
|
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> -263.629416096378
|
|
|
|
Correlation energy -0.96290908
|
|
!RSPT3 STATE 1.1 Energy -263.813012389810
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 2260.77 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 2509.06 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 359 conf 654 CSFs
|
|
N elec internal: 111307 conf 357352 CSFs
|
|
N-1 el internal: 124259 conf 734445 CSFs
|
|
N-2 el internal: 42934 conf 394916 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66383802
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 734445
|
|
|
|
Number of internal configurations: 44838
|
|
Number of singly external configurations: 29985226
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32723149
|
|
Total number of uncontracted configurations: 3062996306
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -20.31191420
|
|
Zeroth-order total energy: -133.20452772
|
|
First-order energy: -129.45931030
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.09005092 -0.02701528 -262.69085330 -0.02701528 -0.89736002 0.90D-01 0.18D+00 15.79
|
|
2 1 1 1.26309687 -0.96294404 -263.62678206 -0.93592876 0.00427894 0.56D-03 0.41D-03 41.30
|
|
3 1 1 1.25776910 -0.96288462 -263.62672264 0.00005942 -0.00096732 0.54D-04 0.53D-05 66.73
|
|
4 1 1 1.25796420 -0.96296760 -263.62680563 -0.00008299 0.00008856 0.12D-05 0.43D-06 92.13
|
|
5 1 1 1.25803244 -0.96298902 -263.62682705 -0.00002142 -0.00001931 0.35D-06 0.13D-07 117.48
|
|
6 1 1 1.25802358 -0.96298643 -263.62682445 0.00000259 0.00000284 0.98D-08 0.25D-08 142.79
|
|
7 1 1 1.25803106 -0.96298868 -263.62682670 -0.00000225 -0.00000090 0.29D-08 0.92D-10 168.11
|
|
8 1 1 1.25802990 -0.96298833 -263.62682635 0.00000035 0.00000016 0.10D-09 0.20D-10 193.38
|
|
9 1 1 1.25803061 -0.96298855 -263.62682657 -0.00000021 -0.00000006 0.26D-10 0.90D-12 218.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.25803061 -0.88557936 -263.54941738
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00460735 0.00246135
|
|
Space S -0.16672639 0.08452264
|
|
Space P -0.71424563 0.17104662
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 15.4% 14.1%
|
|
P 0.1% 61.6% 0.3%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 218.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00246135 gnorms= 0.08452264 gnormp= 0.17104662 gnorm= 1.25803061
|
|
ecorri= -0.00460735 ecorrs= -0.16672639 ecorrp= -0.71424563 ecorr= -0.96298855
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2220\22220220 0.7398055
|
|
22222022202222/022\ 0.4771174
|
|
2222/22220\22220220 0.2255001
|
|
22222/2220/222\\220 -0.2002601
|
|
2222//22202222\022\ 0.1699882
|
|
222220222002222/22\ 0.1403839
|
|
2222/02220\22220222 -0.1345804
|
|
22222/2220\222/\220 0.1175316
|
|
222220222022220/22\ -0.0996826
|
|
22220222202222/022\ -0.0818234
|
|
2222/\22202222/022\ 0.0796235
|
|
22220/2220\22220222 -0.0743820
|
|
22222/2220\22202220 -0.0736564
|
|
22222022200222/222\ -0.0647122
|
|
2222/22220/222\\220 -0.0611344
|
|
|
|
Coefficients of singly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
2222202220\22220220 3.2 0.0717528
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00246135 -0.00460735 0.95296839
|
|
Singles 0.08452264 -0.16672639 -0.36260014
|
|
Pairs 0.17104662 -0.71424563 -1.55335679
|
|
Total 1.25803061 -0.88557937 -0.96298855
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66383802
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.69051634
|
|
One electron energy -768.95472671
|
|
Two electron energy 296.24585577
|
|
Virial quotient -0.99975847
|
|
Correlation energy -0.96298855
|
|
!RSPT2 STATE 1.3 Energy -263.626826566928
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.429184722957
|
|
|
|
Correlation energy -0.96282958
|
|
!RSPT3 STATE 1.3 Energy -263.626667604451
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 4510.17 2249.40 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 4875.62 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 359 conf 654 CSFs
|
|
N elec internal: 111307 conf 357352 CSFs
|
|
N-1 el internal: 124259 conf 734445 CSFs
|
|
N-2 el internal: 42934 conf 394916 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.57467410
|
|
1 -262.66383802
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 734445
|
|
|
|
Number of internal configurations: 44838
|
|
Number of singly external configurations: 29985226
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32723149
|
|
Total number of uncontracted configurations: 3062996306
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -25.28801848
|
|
Zeroth-order total energy: -138.18063200
|
|
First-order energy: -124.39404211
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.90 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.09723589 -0.02917077 -262.60384487 -0.02917077 -0.86006877 0.97D-01 0.15D+00 28.85
|
|
2 1 2 1.25595438 -0.96396974 -263.53864384 -0.93479897 -0.00351420 0.38D-03 0.21D-03 54.74
|
|
3 1 2 1.26393839 -0.96780222 -263.54247633 -0.00383248 -0.00071354 0.47D-05 0.86D-06 80.56
|
|
4 1 2 1.26435253 -0.96793619 -263.54261030 -0.00013397 -0.00003551 0.13D-06 0.11D-07 106.71
|
|
5 1 2 1.26437727 -0.96794376 -263.54261786 -0.00000756 -0.00000679 0.38D-08 0.42D-09 132.44
|
|
6 1 2 1.26437989 -0.96794454 -263.54261864 -0.00000078 -0.00000049 0.41D-09 0.12D-10 157.92
|
|
7 1 2 1.26438026 -0.96794465 -263.54261875 -0.00000011 -0.00000011 0.15D-10 0.17D-11 183.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.26438026 -0.88863057 -263.46330467
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01160960 0.00821445
|
|
Space S -0.22135588 0.10067533
|
|
Space P -0.65566509 0.15549048
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.8%
|
|
S 14.1% 12.6%
|
|
P 0.1% 56.2% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 183.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00821445 gnorms= 0.10067533 gnormp= 0.15549048 gnorm= 1.26438026
|
|
ecorri= -0.01160960 ecorrs= -0.22135588 ecorrp= -0.65566509 ecorr= -0.96794465
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/20222\222220220 0.9093830
|
|
22222/222/222\\0220 0.1634112
|
|
22222/222\222/\0220 -0.1568943
|
|
222/20222\022220222 -0.1335601
|
|
222/2/222\\222/022\ -0.1234359
|
|
222/22222\222200220 -0.1089547
|
|
222//0222\\2222/22\ -0.0879376
|
|
222220222//22\2022\ -0.0820684
|
|
222/20222\2222/\220 -0.0738386
|
|
222/22222\022220220 -0.0723656
|
|
222/2\222/\222/022\ -0.0662054
|
|
222//\222\2222/\220 0.0636933
|
|
222220222/\22/2022\ -0.0613966
|
|
222///222\2222\\220 0.0577190
|
|
222/02222\222220220 -0.0547827
|
|
222/\0222/\2222/22\ -0.0511993
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00821445 -0.01160960 0.94265299
|
|
Singles 0.10067533 -0.22135586 -0.48222565
|
|
Pairs 0.15549048 -0.65566507 -1.42837198
|
|
Total 1.26438026 -0.88863053 -0.96794465
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.57467410
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.52457445
|
|
One electron energy -762.93601566
|
|
Two electron energy 290.31135253
|
|
Virial quotient -1.00387790
|
|
Correlation energy -0.96794465
|
|
!RSPT2 STATE 2.3 Energy -263.542618748914
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.339098414493
|
|
|
|
Correlation energy -0.96652303
|
|
!RSPT3 STATE 2.3 Energy -263.541197136258
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 6722.28 2212.11 2249.40 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 7177.52 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: 407 conf 720 CSFs
|
|
N elec internal: 111417 conf 357462 CSFs
|
|
N-1 el internal: 129889 conf 737370 CSFs
|
|
N-2 el internal: 47122 conf 397062 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85010331
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 737370
|
|
|
|
Number of internal configurations: 45295
|
|
Number of singly external configurations: 30108738
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32847118
|
|
Total number of uncontracted configurations: 3079836421
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -13.66937532
|
|
Zeroth-order total energy: -126.56198884
|
|
First-order energy: -136.28811447
|
|
|
|
Diagonal Coupling coefficients finished. Storage:38118411 words, CPU-Time: 1.69 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2287662 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 1.06614588 -0.01984377 -262.86994708 -0.01984377 -0.88034256 0.66D-01 0.17D+00 15.12
|
|
2 1 1 1.23564768 -0.94042936 -263.79053268 -0.92058560 0.00329562 0.17D-03 0.24D-03 40.91
|
|
3 1 1 1.22982811 -0.93969727 -263.78980059 0.00073209 -0.00062727 0.17D-05 0.77D-06 66.80
|
|
4 1 1 1.23005126 -0.93976943 -263.78987274 -0.00007215 0.00003171 0.11D-07 0.87D-08 92.96
|
|
5 1 1 1.23004179 -0.93976662 -263.78986994 0.00000280 -0.00000372 0.14D-09 0.63D-10 119.11
|
|
6 1 1 1.23004267 -0.93976688 -263.78987020 -0.00000026 0.00000026 0.13D-11 0.85D-12 145.02
|
|
7 1 1 1.23004261 -0.93976687 -263.78987018 0.00000002 -0.00000003 0.19D-13 0.80D-14 170.75
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23004261 -0.87075408 -263.72085740
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00440735 0.00197086
|
|
Space S -0.16477833 0.06321110
|
|
Space P -0.70156840 0.16486065
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.8%
|
|
S 15.2% 13.5%
|
|
P 0.1% 61.1% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 170.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197086 gnorms= 0.06321110 gnormp= 0.16486065 gnorm= 1.23004261
|
|
ecorri= -0.00440735 ecorrs= -0.16477833 ecorrp= -0.70156840 ecorr= -0.93976687
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202220222220220 0.9326245
|
|
22222/2220\222/022\ 0.1766109
|
|
2222222220222200220 -0.1643271
|
|
2222202220022220222 -0.1512752
|
|
2222/02220\2222/22\ 0.1032373
|
|
2222//22202222\\220 0.0928952
|
|
2222/\22202222/\220 0.0875649
|
|
|
|
|
|
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 0.00197086 -0.00440735 0.93025356
|
|
Singles 0.06321110 -0.16477833 -0.35567612
|
|
Pairs 0.16486065 -0.70156840 -1.51434430
|
|
Total 1.23004261 -0.87075409 -0.93976687
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85010331
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.30811962
|
|
One electron energy -769.29289519
|
|
Two electron energy 296.42098063
|
|
Virial quotient -1.00182961
|
|
Correlation energy -0.93976687
|
|
!RSPT2 STATE 1.1 Energy -263.789870181256
|
|
|
|
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> -263.633049544305
|
|
|
|
Correlation energy -0.96305723
|
|
!RSPT3 STATE 1.1 Energy -263.813160547447
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 8931.19 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 9488.89 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 359 conf 654 CSFs
|
|
N elec internal: 111307 conf 357352 CSFs
|
|
N-1 el internal: 124259 conf 734445 CSFs
|
|
N-2 el internal: 42934 conf 394916 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.66383802
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 734445
|
|
|
|
Number of internal configurations: 44838
|
|
Number of singly external configurations: 29985226
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32723149
|
|
Total number of uncontracted configurations: 3062996306
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.44D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -13.26059936
|
|
Zeroth-order total energy: -126.15321288
|
|
First-order energy: -136.51062514
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.06445387 -0.01933616 -262.68317418 -0.01933616 -0.87682025 0.64D-01 0.17D+00 15.89
|
|
2 1 1 1.23675871 -0.93597671 -263.59981474 -0.91664055 0.00338622 0.27D-03 0.25D-03 41.51
|
|
3 1 1 1.23050071 -0.93525007 -263.59908809 0.00072665 -0.00063259 0.35D-05 0.21D-05 67.47
|
|
4 1 1 1.23080980 -0.93535244 -263.59919046 -0.00010237 0.00004393 0.62D-07 0.31D-07 93.42
|
|
5 1 1 1.23079099 -0.93534693 -263.59918495 0.00000551 -0.00000584 0.11D-08 0.67D-09 119.32
|
|
6 1 1 1.23079367 -0.93534774 -263.59918576 -0.00000081 0.00000062 0.26D-10 0.12D-10 145.36
|
|
7 1 1 1.23079340 -0.93534766 -263.59918568 0.00000008 -0.00000008 0.52D-12 0.30D-12 170.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23079340 -0.86610964 -263.52994766
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00419480 0.00198029
|
|
Space S -0.15265578 0.06108271
|
|
Space P -0.70925906 0.16773039
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.2%
|
|
S 15.3% 13.7%
|
|
P 0.1% 60.3% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 171.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00198029 gnorms= 0.06108271 gnormp= 0.16773039 gnorm= 1.23079340
|
|
ecorri= -0.00419480 ecorrs= -0.15265578 ecorrp= -0.70925906 ecorr= -0.93534766
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/2220\22220220 0.7398055
|
|
22222022202222/022\ 0.4771174
|
|
2222/22220\22220220 0.2255001
|
|
22222/2220/222\\220 -0.2002601
|
|
2222//22202222\022\ 0.1699882
|
|
222220222002222/22\ 0.1403839
|
|
2222/02220\22220222 -0.1345804
|
|
22222/2220\222/\220 0.1175316
|
|
222220222022220/22\ -0.0996826
|
|
22220222202222/022\ -0.0818234
|
|
2222/\22202222/022\ 0.0796235
|
|
22220/2220\22220222 -0.0743820
|
|
22222/2220\22202220 -0.0736564
|
|
22222022200222/222\ -0.0647122
|
|
2222/22220/222\\220 -0.0611344
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00198029 -0.00419480 0.92628740
|
|
Singles 0.06108271 -0.15265578 -0.32971859
|
|
Pairs 0.16773039 -0.70925907 -1.53191646
|
|
Total 1.23079340 -0.86610965 -0.93534766
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66383802
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.77534673
|
|
One electron energy -769.19232718
|
|
Two electron energy 296.51109712
|
|
Virial quotient -0.99933215
|
|
Correlation energy -0.93534766
|
|
!RSPT2 STATE 1.3 Energy -263.599185677868
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.444450566349
|
|
|
|
Correlation energy -0.96077281
|
|
!RSPT3 STATE 1.3 Energy -263.624610831909
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 11143.50 2212.31 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 11798.73 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: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 359 conf 654 CSFs
|
|
N elec internal: 111307 conf 357352 CSFs
|
|
N-1 el internal: 124259 conf 734445 CSFs
|
|
N-2 el internal: 42934 conf 394916 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 1 1 1 2 0 1 )
|
|
Number of external orbitals: 343 ( 59 32 52 27 60 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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.57467410
|
|
1 -262.66383802
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.27D-02
|
|
Number of N-2 electron functions: 361
|
|
Number of N-1 electron functions: 734445
|
|
|
|
Number of internal configurations: 44838
|
|
Number of singly external configurations: 29985226
|
|
Number of doubly external configurations: 2693085
|
|
Total number of contracted configurations: 32723149
|
|
Total number of uncontracted configurations: 3062996306
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97465790
|
|
Zeroth-order valence energy: -18.18855285
|
|
Zeroth-order total energy: -131.08116637
|
|
First-order energy: -131.49350774
|
|
|
|
Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.77 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.08276038 -0.02482811 -262.59950222 -0.02482811 -0.84501381 0.83D-01 0.15D+00 28.43
|
|
2 1 2 1.23686008 -0.94185218 -263.51652628 -0.91702407 -0.00327855 0.25D-03 0.19D-03 54.71
|
|
3 1 2 1.24442296 -0.94536625 -263.52004035 -0.00351407 -0.00057669 0.21D-05 0.64D-06 80.64
|
|
4 1 2 1.24479393 -0.94548409 -263.52015819 -0.00011784 -0.00002954 0.26D-07 0.52D-08 106.54
|
|
5 1 2 1.24481195 -0.94548956 -263.52016366 -0.00000547 -0.00000436 0.40D-09 0.68D-10 132.38
|
|
6 1 2 1.24481348 -0.94549001 -263.52016412 -0.00000046 -0.00000033 0.75D-11 0.12D-11 158.19
|
|
7 1 2 1.24481362 -0.94549005 -263.52016415 -0.00000004 -0.00000005 0.16D-12 0.24D-13 183.99
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24481362 -0.87204597 -263.44672007
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01039423 0.00617455
|
|
Space S -0.20949252 0.08560759
|
|
Space P -0.65215922 0.15303148
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.5%
|
|
S 14.2% 12.7%
|
|
P 0.1% 56.4% 0.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 184.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00617455 gnorms= 0.08560759 gnormp= 0.15303148 gnorm= 1.24481362
|
|
ecorri= -0.01039423 ecorrs= -0.20949252 ecorrp= -0.65215922 ecorr= -0.94549005
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222/20222\222220220 0.9093830
|
|
22222/222/222\\0220 0.1634112
|
|
22222/222\222/\0220 -0.1568943
|
|
222/20222\022220222 -0.1335601
|
|
222/2/222\\222/022\ -0.1234359
|
|
222/22222\222200220 -0.1089547
|
|
222//0222\\2222/22\ -0.0879376
|
|
222220222//22\2022\ -0.0820684
|
|
222/20222\2222/\220 -0.0738386
|
|
222/22222\022220220 -0.0723656
|
|
222/2\222/\222/022\ -0.0662054
|
|
222//\222\2222/\220 0.0636933
|
|
222220222/\22/2022\ -0.0613966
|
|
222///222\2222\\220 0.0577190
|
|
222/02222\222220220 -0.0547827
|
|
222/\0222/\2222/22\ -0.0511993
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00617455 -0.01039423 0.92295075
|
|
Singles 0.08560759 -0.20949251 -0.45427213
|
|
Pairs 0.15303148 -0.65215920 -1.41416867
|
|
Total 1.24481362 -0.87204594 -0.94549005
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.57467410
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.43868369
|
|
One electron energy -762.76372800
|
|
Two electron energy 290.16151947
|
|
Virial quotient -1.00412089
|
|
Correlation energy -0.94549005
|
|
!RSPT2 STATE 2.3 Energy -263.520164154566
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.3|H|2.3> -263.350318359139
|
|
|
|
Correlation energy -0.96553254
|
|
!RSPT3 STATE 2.3 Energy -263.540206640896
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1621.49 500 700 610 900 950 970 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 * 13390.25 2246.75 2212.31 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01
|
|
REAL TIME * 14183.60 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.540206640896
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.54020664 -263.62461083 -263.81316055 -263.54119714 -263.62666760 -263.81301239 -262.57467410
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|