1757 lines
74 KiB
Plaintext
1757 lines
74 KiB
Plaintext
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Working directory : /state/partition4/1197174/molpro.rkkiEwQCPv/
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Global scratch directory : /state/partition4/1197174/molpro.rkkiEwQCPv/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition4/1197174/molpro.rkkiEwQCPv/
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id : irsamc
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Nodes nprocs
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compute-14-5.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,trans-butadiene, CASPT3(4,8)/aug-cc-pVTZ 1Ag,1Bu,2Bu calculation
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memory,2000,m
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file,2,buta_sa3cas8_avtz_bu.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.14656244 0.00000000 0.75468820
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C -1.14656244 0.00000000 -0.75468820
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C 3.48132647 0.00000000 -0.22482805
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C -3.48132647 0.00000000 0.22482805
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H 0.90770978 0.00000000 2.78883925
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H -0.90770978 0.00000000 -2.78883925
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H 3.77525814 0.00000000 -2.24895470
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H -3.77525814 0.00000000 2.24895470
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H 5.13664967 0.00000000 0.96861890
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H -5.13664967 0.00000000 -0.96861890}
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BASIS=AVTZ
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INT
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{MULTI
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occ,7,4,6,4
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closed,7,0,6,0
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wf,30,1,0
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wf,30,3,0
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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,30,1,0}
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{RS3,shift=0.3
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wf,30,3,0}
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{RS3,shift=0.3
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wf,30,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,0
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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= 0.13 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * trans-butadiene, CASPT3(4,8)/aug-cc-pVTZ 1Ag,1Bu,2Bu calculation
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64 bit serial version DATE: 01-Feb-22 TIME: 13:50:00
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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 buta_sa3cas8_avtz_bu.wfu assigned. Implementation=df Size= 29.32 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 = 30.00000000
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_PROGRAM = NEVPT2
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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 = -0.32355721
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_LUMO = 8.10000000
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_ELUMO = 0.03149849
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_ENERGC = -155.37384251
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_ENERGY = -155.37831651
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 103.88781019
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 20-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/BUTADIENE/molpro.xml
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_PGROUP = C2h
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_TIME = 14:27:15
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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) = 1.64229310 -1.60648489 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.16893998 0.31609169 -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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.14 0.02
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REAL TIME * 1.26 SEC
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DISK USED * 40.81 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.146562440 0.000000000 0.754688200
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2 C 6.00 -1.146562440 0.000000000 -0.754688200
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3 C 6.00 3.481326470 0.000000000 -0.224828050
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4 C 6.00 -3.481326470 0.000000000 0.224828050
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5 H 1.00 0.907709780 0.000000000 2.788839250
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6 H 1.00 -0.907709780 0.000000000 -2.788839250
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7 H 1.00 3.775258140 0.000000000 -2.248954700
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8 H 1.00 -3.775258140 0.000000000 2.248954700
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9 H 1.00 5.136649670 0.000000000 0.968618900
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10 H 1.00 -5.136649670 0.000000000 -0.968618900
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Bond lengths in Bohr (Angstrom)
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1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238
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( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730)
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3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736
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( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974)
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Bond angles
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1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604
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2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604
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3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 430
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NUMBER OF SYMMETRY AOS: 382
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NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 103.88781019
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Eigenvalues of metric
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1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03
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2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01
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3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03
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4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-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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2148.794 MB (compressed) written to integral file ( 64.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288
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Memory used in sort: 32.55 MW
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SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.30 SEC, REAL TIME: 8.71 SEC
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SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.71 SEC
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FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 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 1798.76 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 28.74 28.60 0.02
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REAL TIME * 39.64 SEC
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DISK USED * 5.95 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: 13 ( 7 0 6 0 )
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Number of active orbitals: 8 ( 0 4 0 4 )
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Number of external orbitals: 301 ( 101 49 102 49 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 176 (400 determinants, 784 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 160 (384 determinants, 784 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Wavefunction dump at record 2140.2
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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: 1711 ( 0 closed/active, 1319 closed/virtual, 0 active/active, 392 active/virtual )
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Total number of variables: 2879
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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 18 25 0 -154.85066925 -154.85066925 -0.00000000 0.00000931 0.00000000 0.00000001 0.11E-04 5.51
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08)
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Final energy: -154.85066925
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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 0.99860
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2.1 2.00000 0.00000 3 1 s 0.99823
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3.1 2.00000 0.00000 1 2 s 0.76847 3 2 s 0.50450
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4.1 2.00000 0.00000 1 2 s -0.42106 1 1 px 0.39450 3 2 s 0.65183 7 1 s 0.34936
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9 1 s 0.42536 9 3 s -0.26840
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5.1 2.00000 0.00000 1 1 px 0.39304 1 1 pz 0.38886 3 1 pz 0.55976 5 1 s 0.34715
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7 1 s -0.55394 7 3 s 0.33130
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6.1 2.00000 0.00000 1 1 px -0.58851 1 1 pz 0.30839 3 1 px 0.66728 5 1 s 0.39909
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9 1 s 0.46171
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7.1 2.00000 0.00000 1 1 px 0.29286 1 1 pz 0.56052 3 1 pz -0.38302 5 1 s 0.58972
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7 1 s 0.43255 9 1 s -0.44339
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1.2 1.00000 0.00000 1 1 py 0.66633 3 1 py 0.46716
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2.2 1.00000 0.00000 1 1 py -0.47846 1 4 py -0.75475 3 1 py 0.50904 3 3 py 0.27263
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3 4 py 1.13534
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3.2 1.00000 0.00000 1 4 py 0.89097 1 3 d1- 0.41706 3 1 py -0.37977 3 3 py 0.25322
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5 3 py -0.36956 7 3 py -0.25307
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4.2 1.00000 0.00000 1 1 py 0.49495 1 3 py -0.32230 1 4 py -1.88449 1 3 d1- -0.27696
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3 1 py -0.77798 3 3 py 0.30870 3 4 py 1.92298 5 3 py 0.28246
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1.3 2.00000 0.00000 1 1 s 0.99775
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2.3 2.00000 0.00000 3 1 s 0.99803
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3.3 2.00000 0.00000 1 2 s 0.50028 1 1 px 0.31346 1 3 px -0.34105 3 2 s 0.73017
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9 1 s 0.25881
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4.3 2.00000 0.00000 1 2 s 0.50017 1 1 pz 0.39165 3 2 s -0.29957 3 1 pz 0.26769
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5 1 s 0.59499 5 3 s -0.29241 7 1 s -0.40719 7 3 s 0.26746
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5.3 2.00000 0.00000 1 1 px -0.33003 1 1 pz 0.37159 3 1 px 0.63952 5 1 s 0.27106
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9 1 s 0.59495 9 3 s -0.38623
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6.3 2.00000 0.00000 1 1 pz -0.27128 3 1 pz 0.63165 5 1 s -0.39113 7 1 s -0.64970
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7 3 s 0.29277 9 1 s 0.45271
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1.4 1.00000 0.00000 1 1 py 0.47419 3 1 py 0.68209
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2.4 1.00000 0.00000 1 1 py 1.02727 3 1 py -0.31565 3 3 py -0.30378
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3.4 1.00000 0.00000 1 4 py 0.33956 1 3 d2- 0.48908 3 1 py -0.96084 3 3 py 0.32833
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3 4 py 0.34430
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4.4 1.00000 0.00000 1 1 py 0.81866 1 4 py -0.34028 1 2 d2- -0.40702 1 3 d2- -0.59510
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3 3 py 0.28590 3 2 d2- 0.33958 3 3 d2- 0.32445
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CI Coefficients of symmetry 1
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=============================
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2000 2000 0.95619716
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2200 0000 -0.12576454
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ba00 ab00 -0.07743030
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ab00 ba00 -0.07743030
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0000 2200 -0.06455737
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0200 2000 -0.06257296
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2a0b 0000 0.05685898
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2b0a 0000 -0.05685898
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2000 0200 -0.05406874
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aa00 bb00 0.05185875
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bb00 aa00 0.05185875
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2ab0 0000 0.05111163
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2ba0 0000 -0.05111163
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Energy: -155.02921542
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CI Coefficients of symmetry 3
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=============================
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2b00 a000 0.57223609 -0.36249163
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2a00 b000 -0.57223609 0.36249163
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20a0 b000 -0.36228617 -0.56978701
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20b0 a000 0.36228617 0.56978701
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a200 b000 0.09812654 -0.04176885
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b200 a000 -0.09812654 0.04176885
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200a b000 -0.01932763 0.08830455
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200b a000 0.01932763 -0.08830455
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bba0 a000 0.02146794 0.06220196
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aab0 b000 0.02146794 0.06220196
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b020 a000 0.04627532 0.06050367
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a020 b000 -0.04627532 -0.06050367
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ba0b a000 0.05651890 -0.01562167
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ab0a b000 0.05651890 -0.01562167
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20a0 00b0 0.05485277 0.01702225
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20b0 00a0 -0.05485277 -0.01702225
|
|
200a 00b0 0.01262307 -0.05283520
|
|
200b 00a0 -0.01262307 0.05283520
|
|
|
|
Energy: -154.78494074 -154.73785158
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -155.029215420351
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.22090393
|
|
One electron energy -413.93181792
|
|
Two electron energy 155.01479231
|
|
Virial ratio 1.99876506
|
|
|
|
!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 -154.784940736398
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 154.60675731
|
|
One electron energy -410.39109281
|
|
Two electron energy 151.71834188
|
|
Virial ratio 2.00115249
|
|
|
|
!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 -154.737851583736
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 154.74201009
|
|
One electron energy -411.05527595
|
|
Two electron energy 152.42961418
|
|
Virial ratio 1.99997313
|
|
|
|
!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 2140.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.3> 1.642293215579 au = 4.174019590852 Debye
|
|
!MCSCF trans <1.1|DMX|2.3> -1.606485915632 au = -4.083012473453 Debye
|
|
|
|
!MCSCF trans <1.1|DMZ|1.3> -0.168940033686 au = -0.429374610815 Debye
|
|
!MCSCF trans <1.1|DMZ|2.3> 0.316091778033 au = 0.803372541213 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.28734 1 1 s 0.99860
|
|
2.1 2.00000 -11.27546 3 1 s 0.99823
|
|
3.1 2.00000 -1.13774 1 2 s 0.76847 3 2 s 0.50450
|
|
4.1 2.00000 -0.86855 1 2 s -0.42106 1 1 px 0.39450 3 2 s 0.65183 7 1 s 0.34936
|
|
9 1 s 0.42536 9 3 s -0.26840
|
|
5.1 2.00000 -0.67935 1 1 px 0.39304 1 1 pz 0.38886 3 1 pz 0.55976 5 1 s 0.34715
|
|
7 1 s -0.55394 7 3 s 0.33130
|
|
6.1 2.00000 -0.60283 1 1 px -0.58851 1 1 pz 0.30839 3 1 px 0.66728 5 1 s 0.39909
|
|
9 1 s 0.46171
|
|
7.1 2.00000 -0.53470 1 1 px 0.29286 1 1 pz 0.56052 3 1 pz -0.38302 5 1 s 0.58972
|
|
7 1 s 0.43255 9 1 s -0.44339
|
|
1.2 1.92539 -0.45655 1 1 py 0.66633 3 1 py 0.46716
|
|
2.2 0.37788 0.02948 1 1 py -0.47846 1 4 py -0.75475 3 1 py 0.50905 3 3 py 0.27263
|
|
3 4 py 1.13533
|
|
3.2 0.33762 0.07911 1 4 py 0.89096 1 3 d1- 0.41706 3 1 py -0.37977 3 3 py 0.25322
|
|
5 3 py -0.36956 7 3 py -0.25307
|
|
4.2 0.02554 0.30171 1 1 py 0.49495 1 3 py -0.32230 1 4 py -1.88450 1 3 d1- -0.27696
|
|
3 1 py -0.77797 3 3 py 0.30870 3 4 py 1.92298 5 3 py 0.28246
|
|
1.3 2.00000 -11.28644 1 1 s 0.99775
|
|
2.3 2.00000 -11.27545 3 1 s 0.99803
|
|
3.3 2.00000 -1.04506 1 2 s 0.50028 1 1 px 0.31346 1 3 px -0.34105 3 2 s 0.73017
|
|
9 1 s 0.25881
|
|
4.3 2.00000 -0.79595 1 2 s 0.50017 1 1 pz 0.39165 3 2 s -0.29957 3 1 pz 0.26769
|
|
5 1 s 0.59499 5 3 s -0.29241 7 1 s -0.40719 7 3 s 0.26746
|
|
5.3 2.00000 -0.68751 1 1 px -0.33003 1 1 pz 0.37159 3 1 px 0.63952 5 1 s 0.27106
|
|
9 1 s 0.59495 9 3 s -0.38623
|
|
6.3 2.00000 -0.58502 1 1 pz -0.27128 3 1 pz 0.63165 5 1 s -0.39113 7 1 s -0.64970
|
|
7 3 s 0.29277 9 1 s 0.45271
|
|
1.4 1.28685 -0.27274 1 1 py 0.47419 3 1 py 0.68209
|
|
2.4 0.02656 0.26160 1 1 py 1.02727 3 1 py -0.31564 3 3 py -0.30378
|
|
3.4 0.01781 0.33757 1 4 py 0.33956 1 3 d2- 0.48908 3 1 py -0.96085 3 3 py 0.32833
|
|
3 4 py 0.34430
|
|
4.4 0.00234 0.71566 1 1 py 0.81866 1 4 py -0.34028 1 2 d2- -0.40702 1 3 d2- -0.59510
|
|
3 3 py 0.28590 3 2 d2- 0.33958 3 3 d2- 0.32445
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2000 2000 0.95619716
|
|
2200 0000 -0.12576496
|
|
ba00 ab00 -0.07743036
|
|
ab00 ba00 -0.07743036
|
|
0000 2200 -0.06455735
|
|
0200 2000 -0.06257316
|
|
2a0b 0000 0.05685868
|
|
2b0a 0000 -0.05685868
|
|
2000 0200 -0.05406866
|
|
aa00 bb00 0.05185877
|
|
bb00 aa00 0.05185877
|
|
2ab0 0000 0.05111169
|
|
2ba0 0000 -0.05111169
|
|
|
|
Energy: -155.02921542
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b00 a000 0.57223550 -0.36249229
|
|
2a00 b000 -0.57223550 0.36249229
|
|
20b0 a000 0.36228709 0.56978624
|
|
20a0 b000 -0.36228709 -0.56978624
|
|
a200 b000 0.09812671 -0.04176901
|
|
b200 a000 -0.09812671 0.04176901
|
|
200a b000 -0.01932806 0.08830679
|
|
200b a000 0.01932806 -0.08830679
|
|
aab0 b000 0.02146816 0.06220203
|
|
bba0 a000 0.02146816 0.06220203
|
|
a020 b000 -0.04627541 -0.06050358
|
|
b020 a000 0.04627541 0.06050358
|
|
ba0b a000 0.05651858 -0.01562148
|
|
ab0a b000 0.05651858 -0.01562148
|
|
20a0 00b0 0.05485293 0.01702216
|
|
20b0 00a0 -0.05485293 -0.01702216
|
|
200a 00b0 0.01262302 -0.05283516
|
|
200b 00a0 -0.01262302 0.05283516
|
|
|
|
Energy: -154.78494074 -154.73785158
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 37.61 8.87 28.60 0.02
|
|
REAL TIME * 49.37 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 138 conf 176 CSFs
|
|
N elec internal: 40082 conf 116760 CSFs
|
|
N-1 el internal: 25186 conf 106386 CSFs
|
|
N-2 el internal: 7254 conf 40978 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.69 sec, npass= 1 Memory used: 4.36 MW
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -155.02921542
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1147D-06
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-06
|
|
Number of N-2 electron functions: 284
|
|
Number of N-1 electron functions: 106386
|
|
|
|
Number of internal configurations: 53960
|
|
Number of singly external configurations: 5550274
|
|
Number of doubly external configurations: 3213231
|
|
Total number of contracted configurations: 8817465
|
|
Total number of uncontracted configurations: 515882096
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -14.08622226
|
|
Zeroth-order total energy: -87.19075622
|
|
First-order energy: -67.83845920
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12682062 words, CPU-Time: 0.80 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 839000 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 1.04865426 -0.01459628 -155.04381170 -0.01459628 -0.57166188 0.49D-01 0.12D+00 14.63
|
|
2 1 1 1.16278674 -0.60874496 -155.63796038 -0.59414868 0.00470260 0.32D-03 0.41D-03 23.16
|
|
3 1 1 1.15720332 -0.60874284 -155.63795826 0.00000212 -0.00106188 0.90D-05 0.40D-05 33.52
|
|
4 1 1 1.15752575 -0.60886543 -155.63808085 -0.00012259 0.00009843 0.13D-06 0.17D-06 41.13
|
|
5 1 1 1.15750250 -0.60885904 -155.63807446 0.00000639 -0.00001896 0.64D-08 0.31D-08 48.91
|
|
6 1 1 1.15750596 -0.60886011 -155.63807553 -0.00000106 0.00000225 0.14D-09 0.18D-09 58.17
|
|
7 1 1 1.15750560 -0.60885999 -155.63807541 0.00000011 -0.00000045 0.84D-11 0.45D-11 66.54
|
|
8 1 1 1.15750567 -0.60886002 -155.63807544 -0.00000002 0.00000006 0.24D-12 0.30D-12 74.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.15750567 -0.56160831 -155.59082373
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00507275 0.00206004
|
|
Space S -0.11291263 0.04443939
|
|
Space P -0.44362294 0.11100624
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.0%
|
|
S 13.6% 5.3%
|
|
P 0.1% 59.3% 0.8%
|
|
|
|
Initialization: 6.7%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 74.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00206004 gnorms= 0.04443939 gnormp= 0.11100624 gnorm= 1.15750567
|
|
ecorri= -0.00507275 ecorrs= -0.11291263 ecorrp= -0.44362294 ecorr= -0.60886002
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200022222000 0.9561972
|
|
22222220022220000 -0.1257649
|
|
22222/\002222/\00 0.1030018
|
|
22222//002222\\00 0.0898221
|
|
222222/0\22220000 0.0804101
|
|
222222/\022220000 0.0722834
|
|
22222//002222\0\0 0.0653748
|
|
22222000022222200 -0.0645574
|
|
22222020022222000 -0.0625732
|
|
22222200022220200 -0.0540687
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
36 4.2 3.2 23.3 23.3 1 1 1 0.09611803
|
|
36 4.2 3.2 10.2 10.2 1 1 1 0.07431414
|
|
36 4.2 3.2 19.1 19.1 1 1 1 0.06535854
|
|
36 4.2 3.2 14.3 23.3 1 1 1 0.06449185
|
|
183 1.4 1.2 23.3 19.1 1 3 1 0.05959950
|
|
36 4.2 3.2 8.2 8.2 1 1 1 0.05070760
|
|
183 1.4 1.2 23.3 24.1 1 3 1 -0.05064256
|
|
36 4.2 3.2 19.1 24.1 1 1 1 -0.05000788
|
|
|
|
|
|
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 0.00206004 -0.00507275 0.59786090
|
|
Singles 0.04443939 -0.11291262 -0.24482538
|
|
Pairs 0.11100624 -0.44362293 -0.96189554
|
|
Total 1.15750567 -0.56160830 -0.60886002
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.02921542
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.36279057
|
|
One electron energy -413.20056255
|
|
Two electron energy 153.67467692
|
|
Virial quotient -1.00177188
|
|
Correlation energy -0.60886002
|
|
!RSPT2 STATE 1.1 Energy -155.638075435484
|
|
|
|
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> -155.579833589625
|
|
|
|
Correlation energy -0.63734365
|
|
!RSPT3 STATE 1.1 Energy -155.666559065452
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 305.46 267.85 8.87 28.60 0.02
|
|
REAL TIME * 324.03 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 160 CSFs
|
|
N elec internal: 39182 conf 115428 CSFs
|
|
N-1 el internal: 23746 conf 102858 CSFs
|
|
N-2 el internal: 6804 conf 40168 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -154.78494074
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06
|
|
Number of N-2 electron functions: 281
|
|
Number of N-1 electron functions: 102858
|
|
|
|
Number of internal configurations: 53088
|
|
Number of singly external configurations: 5377412
|
|
Number of doubly external configurations: 3174670
|
|
Total number of contracted configurations: 8605170
|
|
Total number of uncontracted configurations: 505387724
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -15.81954247
|
|
Zeroth-order total energy: -88.92407642
|
|
First-order energy: -65.86086432
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.79 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.05436831 -0.01631049 -154.80125123 -0.01631049 -0.55293778 0.54D-01 0.11D+00 10.27
|
|
2 1 1 1.16550642 -0.61182679 -155.39676753 -0.59551630 -0.00041211 0.12D-03 0.21D-03 18.28
|
|
3 1 1 1.16759469 -0.61335855 -155.39829929 -0.00153176 -0.00059035 0.37D-05 0.10D-05 26.34
|
|
4 1 1 1.16775207 -0.61341643 -155.39835717 -0.00005788 -0.00000411 0.29D-07 0.63D-07 34.38
|
|
5 1 1 1.16775656 -0.61341799 -155.39835873 -0.00000156 -0.00000800 0.24D-08 0.72D-09 42.32
|
|
6 1 1 1.16775831 -0.61341853 -155.39835926 -0.00000053 -0.00000017 0.36D-10 0.71D-10 50.40
|
|
7 1 1 1.16775848 -0.61341858 -155.39835931 -0.00000005 -0.00000017 0.39D-11 0.13D-11 58.33
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.16775848 -0.56309103 -155.34803177
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00728815 0.00311317
|
|
Space S -0.12610437 0.05514986
|
|
Space P -0.42969851 0.10949544
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.4%
|
|
S 14.6% 5.6%
|
|
P 0.1% 60.2% 0.8%
|
|
|
|
Initialization: 1.9%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 58.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00311317 gnorms= 0.05514986 gnormp= 0.10949544 gnorm= 1.16775848
|
|
ecorri= -0.00728815 ecorrs= -0.12610437 ecorrp= -0.42969851 ecorr= -0.61341858
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002222\000 0.8092636
|
|
2222220/02222\000 0.5123508
|
|
22222/2002222\000 -0.1387721
|
|
22222/\0/2222\000 -0.0810203
|
|
2222220/0222200\0 -0.0775737
|
|
22222/\/02222\000 -0.0686500
|
|
22222/0202222\000 0.0654434
|
|
222222/00222200\0 -0.0621492
|
|
22222/000222220\0 0.0592203
|
|
2222202/02222\000 -0.0584501
|
|
22222//0\2222\000 0.0554552
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
184 1.4 2.2 14.3 11.1 1 3 1 -0.13831621
|
|
184 1.4 2.2 14.3 8.1 1 3 1 0.11324467
|
|
186 1.4 3.2 14.3 11.1 1 3 1 0.09805878
|
|
184 1.4 2.2 23.3 11.1 1 3 1 -0.09487104
|
|
184 1.4 2.2 23.3 8.1 1 3 1 0.08331894
|
|
184 1.4 2.2 14.3 13.1 1 3 1 0.08159581
|
|
186 1.4 3.2 14.3 8.1 1 3 1 -0.08106243
|
|
184 1.4 2.2 14.3 27.1 1 3 1 -0.07982831
|
|
184 1.4 2.2 23.3 27.1 1 3 1 -0.07749339
|
|
184 1.4 2.2 14.3 19.1 1 3 1 -0.07325643
|
|
184 1.4 2.2 7.4 5.2 1 3 1 -0.07313300
|
|
184 1.4 2.2 11.3 8.1 1 3 1 0.06679409
|
|
186 1.4 3.2 23.3 11.1 1 3 1 0.06598539
|
|
184 1.4 2.2 15.3 8.1 1 3 1 0.06522861
|
|
184 1.4 2.2 11.4 5.2 1 3 1 0.06177163
|
|
184 1.4 2.2 11.3 11.1 1 3 1 -0.06017872
|
|
186 1.4 3.2 23.3 8.1 1 3 1 -0.05941026
|
|
184 1.4 2.2 5.4 5.2 1 3 1 -0.05924972
|
|
186 1.4 3.2 14.3 13.1 1 3 1 -0.05833487
|
|
184 1.4 2.2 14.3 18.1 1 3 1 0.05822988
|
|
186 1.4 3.2 14.3 27.1 1 3 1 0.05756273
|
|
184 1.4 2.2 15.3 11.1 1 3 1 -0.05716671
|
|
186 1.4 3.2 23.3 27.1 1 3 1 0.05619614
|
|
184 1.4 2.2 14.3 12.1 1 3 1 -0.05291923
|
|
186 1.4 3.2 7.4 5.2 1 3 1 0.05180924
|
|
184 1.4 2.2 23.3 29.1 1 3 1 -0.05120645
|
|
184 1.4 2.2 14.3 29.1 1 3 1 -0.05102544
|
|
184 1.4 2.2 14.3 16.1 1 3 1 0.05088543
|
|
186 1.4 3.2 14.3 19.1 1 3 1 0.05028152
|
|
|
|
|
|
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 0.00311317 -0.00728815 0.59753945
|
|
Singles 0.05514986 -0.12610436 -0.27475046
|
|
Pairs 0.10949544 -0.42969849 -0.93620757
|
|
Total 1.16775848 -0.56309101 -0.61341858
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.78494074
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.10590798
|
|
One electron energy -410.36543620
|
|
Two electron energy 151.07926670
|
|
Virial quotient -1.00188549
|
|
Correlation energy -0.61341858
|
|
!RSPT2 STATE 1.3 Energy -155.398359312370
|
|
|
|
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> -155.330529452587
|
|
|
|
Correlation energy -0.63711587
|
|
!RSPT3 STATE 1.3 Energy -155.422056603232
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 554.58 249.12 267.85 8.87 28.60 0.02
|
|
REAL TIME * 575.86 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 160 CSFs
|
|
N elec internal: 39182 conf 115428 CSFs
|
|
N-1 el internal: 23746 conf 102858 CSFs
|
|
N-2 el internal: 6804 conf 40168 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -154.73785158
|
|
1 -154.78494074
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2960D-06
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-06
|
|
Number of N-2 electron functions: 281
|
|
Number of N-1 electron functions: 102858
|
|
|
|
Number of internal configurations: 53088
|
|
Number of singly external configurations: 5377412
|
|
Number of doubly external configurations: 3174670
|
|
Total number of contracted configurations: 8605170
|
|
Total number of uncontracted configurations: 505387724
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D-01 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -15.34469290
|
|
Zeroth-order total energy: -88.44922685
|
|
First-order energy: -66.28862474
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.79 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 825556 words, CPU-time: 0.01 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 1.06248251 -0.01874475 -154.75659634 -0.01874475 -0.57061940 0.62D-01 0.11D+00 19.01
|
|
2 1 2 1.17651218 -0.63074577 -155.36859735 -0.61200101 -0.00052896 0.14D-03 0.24D-03 26.66
|
|
3 1 2 1.17736740 -0.63197084 -155.36982243 -0.00122508 -0.00068269 0.46D-05 0.12D-05 34.27
|
|
4 1 2 1.17750430 -0.63202447 -155.36987606 -0.00005363 0.00000065 0.42D-07 0.87D-07 41.83
|
|
5 1 2 1.17750658 -0.63202543 -155.36987701 -0.00000096 -0.00000952 0.36D-08 0.13D-08 50.02
|
|
6 1 2 1.17750858 -0.63202604 -155.36987763 -0.00000061 -0.00000005 0.81D-10 0.12D-09 57.76
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.17750858 -0.57877347 -155.31662505
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00728145 0.00314759
|
|
Space S -0.13675737 0.06347628
|
|
Space P -0.43473465 0.11088471
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 29.7%
|
|
S 12.4% 4.7%
|
|
P 0.1% 48.4% 0.7%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 57.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00314759 gnorms= 0.06347628 gnormp= 0.11088471 gnorm= 1.17750858
|
|
ecorri= -0.00728145 ecorrs= -0.13675737 ecorrp= -0.43473465 ecorr= -0.63202604
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/02222\000 0.8057996
|
|
222222/002222\000 -0.5126415
|
|
22222200/2222\000 -0.1248843
|
|
22222//\02222\000 -0.1077368
|
|
22222/0202222\000 0.0855650
|
|
22222200/222200\0 0.0747205
|
|
2222202/02222\000 -0.0617989
|
|
222222/00222200\0 -0.0603500
|
|
22222/2002222\000 0.0590705
|
|
222222/0022220\00 -0.0529701
|
|
2222200/02222\200 -0.0516408
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
65 4.4 2.4 11.1 11.1 1 1 1 -0.05349746
|
|
|
|
|
|
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 0.00314759 -0.00728144 0.61612290
|
|
Singles 0.06347628 -0.13675728 -0.29868056
|
|
Pairs 0.11088471 -0.43473443 -0.94946838
|
|
Total 1.17750858 -0.57877316 -0.63202604
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.73785158
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.19642186
|
|
One electron energy -410.92925362
|
|
Two electron energy 151.67156581
|
|
Virial quotient -1.00111765
|
|
Correlation energy -0.63202604
|
|
!RSPT2 STATE 2.3 Energy -155.369877625431
|
|
|
|
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> -155.291211772429
|
|
|
|
Correlation energy -0.65158632
|
|
!RSPT3 STATE 2.3 Energy -155.389437906719
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 806.63 252.05 249.12 267.85 8.87 28.60 0.02
|
|
REAL TIME * 843.26 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 138 conf 176 CSFs
|
|
N elec internal: 40082 conf 116760 CSFs
|
|
N-1 el internal: 25186 conf 106386 CSFs
|
|
N-2 el internal: 7254 conf 40978 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 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 -155.02921542
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1147D-06
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-06
|
|
Number of N-2 electron functions: 284
|
|
Number of N-1 electron functions: 106386
|
|
|
|
Number of internal configurations: 53960
|
|
Number of singly external configurations: 5550274
|
|
Number of doubly external configurations: 3213231
|
|
Total number of contracted configurations: 8817465
|
|
Total number of uncontracted configurations: 515882096
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -8.66903708
|
|
Zeroth-order total energy: -81.77357103
|
|
First-order energy: -73.25564439
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12682062 words, CPU-Time: 0.80 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 839000 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 1.04595040 -0.01378512 -155.04300054 -0.01378512 -0.56845483 0.46D-01 0.12D+00 10.81
|
|
2 1 1 1.15998054 -0.60510605 -155.63432147 -0.59132093 0.00447035 0.27D-03 0.39D-03 18.57
|
|
3 1 1 1.15447494 -0.60504453 -155.63425995 0.00006153 -0.00100412 0.76D-05 0.36D-05 26.37
|
|
4 1 1 1.15478143 -0.60516015 -155.63437557 -0.00011562 0.00009098 0.10D-06 0.15D-06 34.21
|
|
5 1 1 1.15476001 -0.60515424 -155.63436966 0.00000591 -0.00001732 0.50D-08 0.26D-08 41.98
|
|
6 1 1 1.15476314 -0.60515520 -155.63437062 -0.00000096 0.00000201 0.10D-09 0.13D-09 49.67
|
|
7 1 1 1.15476282 -0.60515510 -155.63437052 0.00000010 -0.00000040 0.58D-11 0.32D-11 57.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15476282 -0.55872625 -155.58794167
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00500553 0.00199532
|
|
Space S -0.11073647 0.04221921
|
|
Space P -0.44298426 0.11054829
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.4%
|
|
S 15.0% 5.8%
|
|
P 0.1% 58.4% 0.8%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 57.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00199532 gnorms= 0.04221921 gnormp= 0.11054829 gnorm= 1.15476282
|
|
ecorri= -0.00500553 ecorrs= -0.11073647 ecorrp= -0.44298426 ecorr= -0.60515510
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200022222000 0.9561972
|
|
22222220022220000 -0.1257649
|
|
22222/\002222/\00 0.1030018
|
|
22222//002222\\00 0.0898221
|
|
222222/0\22220000 0.0804101
|
|
222222/\022220000 0.0722834
|
|
22222//002222\0\0 0.0653748
|
|
22222000022222200 -0.0645574
|
|
22222020022222000 -0.0625732
|
|
22222200022220200 -0.0540687
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
36 4.2 3.2 23.3 23.3 1 1 1 0.06552679
|
|
36 4.2 3.2 10.2 10.2 1 1 1 0.05137657
|
|
|
|
|
|
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 0.00199532 -0.00500553 0.59431222
|
|
Singles 0.04221921 -0.11073649 -0.23987684
|
|
Pairs 0.11054829 -0.44298430 -0.95959048
|
|
Total 1.15476282 -0.55872632 -0.60515510
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -155.02921542
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.39145502
|
|
One electron energy -413.27060466
|
|
Two electron energy 153.74842395
|
|
Virial quotient -1.00156325
|
|
Correlation energy -0.60515510
|
|
!RSPT2 STATE 1.1 Energy -155.634370518673
|
|
|
|
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> -155.580830249052
|
|
|
|
Correlation energy -0.63698436
|
|
!RSPT3 STATE 1.1 Energy -155.666199775423
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1059.19 252.54 252.05 249.12 267.85 8.87 28.60 0.02
|
|
REAL TIME * 1098.69 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 160 CSFs
|
|
N elec internal: 39182 conf 115428 CSFs
|
|
N-1 el internal: 23746 conf 102858 CSFs
|
|
N-2 el internal: 6804 conf 40168 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -154.78494074
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06
|
|
Number of N-2 electron functions: 281
|
|
Number of N-1 electron functions: 102858
|
|
|
|
Number of internal configurations: 53088
|
|
Number of singly external configurations: 5377412
|
|
Number of doubly external configurations: 3174670
|
|
Total number of contracted configurations: 8605170
|
|
Total number of uncontracted configurations: 505387724
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.23D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -10.65968983
|
|
Zeroth-order total energy: -83.76422378
|
|
First-order energy: -71.02071695
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.78 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.04724856 -0.01417457 -154.79911530 -0.01417457 -0.54381308 0.47D-01 0.11D+00 10.40
|
|
2 1 1 1.15575690 -0.59947437 -155.38441511 -0.58529980 -0.00026840 0.10D-03 0.18D-03 17.84
|
|
3 1 1 1.15773675 -0.60088379 -155.38582452 -0.00140942 -0.00051896 0.25D-05 0.81D-06 25.32
|
|
4 1 1 1.15787594 -0.60093416 -155.38587490 -0.00005037 -0.00000318 0.19D-07 0.37D-07 32.83
|
|
5 1 1 1.15787843 -0.60093506 -155.38587579 -0.00000089 -0.00000627 0.11D-08 0.38D-09 40.36
|
|
6 1 1 1.15787972 -0.60093545 -155.38587619 -0.00000040 -0.00000013 0.14D-10 0.25D-10 47.84
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.15787972 -0.55357154 -155.33851227
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00699301 0.00282812
|
|
Space S -0.11940598 0.04775250
|
|
Space P -0.42717255 0.10729910
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.8%
|
|
S 15.0% 5.7%
|
|
P 0.1% 55.7% 0.8%
|
|
|
|
Initialization: 2.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 47.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282812 gnorms= 0.04775250 gnormp= 0.10729910 gnorm= 1.15787972
|
|
ecorri= -0.00699301 ecorrs= -0.11940598 ecorrp= -0.42717255 ecorr= -0.60093545
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/002222\000 0.8092636
|
|
2222220/02222\000 0.5123508
|
|
22222/2002222\000 -0.1387721
|
|
22222/\0/2222\000 -0.0810203
|
|
2222220/0222200\0 -0.0775737
|
|
22222/\/02222\000 -0.0686500
|
|
22222/0202222\000 0.0654434
|
|
222222/00222200\0 -0.0621492
|
|
22222/000222220\0 0.0592203
|
|
2222202/02222\000 -0.0584501
|
|
22222//0\2222\000 0.0554552
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
184 1.4 2.2 14.3 11.1 1 3 1 -0.06643578
|
|
184 1.4 2.2 14.3 8.1 1 3 1 0.05189389
|
|
|
|
|
|
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 0.00282812 -0.00699301 0.58575259
|
|
Singles 0.04775250 -0.11940593 -0.25924480
|
|
Pairs 0.10729910 -0.42717242 -0.92744325
|
|
Total 1.15787972 -0.55357136 -0.60093545
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.78494074
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.08427298
|
|
One electron energy -410.33982208
|
|
Two electron energy 151.06613570
|
|
Virial quotient -1.00194477
|
|
Correlation energy -0.60093545
|
|
!RSPT2 STATE 1.3 Energy -155.385876189332
|
|
|
|
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> -155.332770431487
|
|
|
|
Correlation energy -0.63432088
|
|
!RSPT3 STATE 1.3 Energy -155.419261619083
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1296.30 237.11 252.54 252.05 249.12 267.85 8.87 28.60 0.02
|
|
REAL TIME * 1338.29 SEC
|
|
DISK USED * 5.95 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: 30
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 128 conf 160 CSFs
|
|
N elec internal: 39182 conf 115428 CSFs
|
|
N-1 el internal: 23746 conf 102858 CSFs
|
|
N-2 el internal: 6804 conf 40168 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 8 ( 0 4 0 4 )
|
|
Number of external orbitals: 301 ( 101 49 102 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -154.73785158
|
|
1 -154.78494074
|
|
|
|
?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2960D-06
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-06
|
|
Number of N-2 electron functions: 281
|
|
Number of N-1 electron functions: 102858
|
|
|
|
Number of internal configurations: 53088
|
|
Number of singly external configurations: 5377412
|
|
Number of doubly external configurations: 3174670
|
|
Total number of contracted configurations: 8605170
|
|
Total number of uncontracted configurations: 505387724
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D-01 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 103.88781019
|
|
Core energy: -176.99234414
|
|
Zeroth-order valence energy: -10.18733749
|
|
Zeroth-order total energy: -83.29187145
|
|
First-order energy: -71.44598014
|
|
|
|
Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.75 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.05290473 -0.01587142 -154.75372300 -0.01587142 -0.55978057 0.53D-01 0.11D+00 18.05
|
|
2 1 2 1.16417348 -0.61597853 -155.35383011 -0.60010711 -0.00037133 0.11D-03 0.20D-03 25.42
|
|
3 1 2 1.16496528 -0.61707761 -155.35492919 -0.00109909 -0.00059443 0.31D-05 0.91D-06 32.75
|
|
4 1 2 1.16508300 -0.61712279 -155.35497437 -0.00004518 0.00000080 0.22D-07 0.48D-07 40.06
|
|
5 1 2 1.16508344 -0.61712310 -155.35497468 -0.00000031 -0.00000727 0.14D-08 0.48D-09 47.37
|
|
6 1 2 1.16508485 -0.61712353 -155.35497511 -0.00000043 -0.00000005 0.19D-10 0.35D-10 54.65
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.16508485 -0.56759808 -155.30544966
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00701856 0.00288828
|
|
Space S -0.12860287 0.05359338
|
|
Space P -0.43197664 0.10860319
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 29.7%
|
|
S 12.9% 4.9%
|
|
P 0.1% 47.5% 0.8%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 54.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00288828 gnorms= 0.05359338 gnormp= 0.10860319 gnorm= 1.16508485
|
|
ecorri= -0.00701856 ecorrs= -0.12860287 ecorrp= -0.43197664 ecorr= -0.61712353
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/02222\000 0.8057996
|
|
222222/002222\000 -0.5126415
|
|
22222200/2222\000 -0.1248843
|
|
22222//\02222\000 -0.1077368
|
|
22222/0202222\000 0.0855650
|
|
22222200/222200\0 0.0747205
|
|
2222202/02222\000 -0.0617989
|
|
222222/00222200\0 -0.0603500
|
|
22222/2002222\000 0.0590705
|
|
222222/0022220\00 -0.0529701
|
|
2222200/02222\200 -0.0516408
|
|
|
|
|
|
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 0.00288828 -0.00701855 0.60186139
|
|
Singles 0.05359338 -0.12860282 -0.27964803
|
|
Pairs 0.10860319 -0.43197650 -0.93933689
|
|
Total 1.16508485 -0.56759787 -0.61712353
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -154.73785158
|
|
Nuclear energy 103.88781019
|
|
Kinetic energy 155.17791424
|
|
One electron energy -410.91064318
|
|
Two electron energy 151.66785788
|
|
Virial quotient -1.00114102
|
|
Correlation energy -0.61712353
|
|
!RSPT2 STATE 2.3 Energy -155.354975114000
|
|
|
|
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> -155.294243439374
|
|
|
|
Correlation energy -0.64824369
|
|
!RSPT3 STATE 2.3 Energy -155.386095271656
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1868.64 500 700 610 900 950 970 1000 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 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1537.94 241.64 237.11 252.54 252.05 249.12 267.85 8.87 28.60 0.02
|
|
REAL TIME * 1582.23 SEC
|
|
DISK USED * 5.95 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -155.386095271656
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-155.38609527 -155.41926162 -155.66619978 -155.38943791 -155.42205660 -155.66655907 -154.73785158
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|