2048 lines
87 KiB
Plaintext
2048 lines
87 KiB
Plaintext
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Working directory : /state/partition1/1197577/molpro.eOG9GrRpsp/
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Global scratch directory : /state/partition1/1197577/molpro.eOG9GrRpsp/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197577/molpro.eOG9GrRpsp/
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id : irsamc
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Nodes nprocs
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compute-15-1.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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***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 triplet state
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memory,2000,m
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file,2,cycloprop_sa4cas7_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 1.27491826 -1.86930519
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C 0.00000000 -1.27491826 -1.86930519
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C 0.00000000 0.00000000 0.51814554
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O 0.00000000 0.00000000 2.79326776
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H 0.00000000 2.92791371 -3.05679837
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H 0.00000000 -2.92791371 -3.05679837}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,4,1
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closed,8,0,3,0
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wf,28,1,0
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wf,28,2,2
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state,3
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,28,1,0}
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{RS3,shift=0.3
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wf,28,2,2}
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{RS3,shift=0.3
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wf,28,2,2
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state,1,2}
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{RS3,shift=0.3
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wf,28,2,2
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state,1,3}
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{RS3,shift=0.3,ipea=0.25
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wf,28,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,28,2,2
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state,1,3}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 tri
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64 bit serial version DATE: 03-Feb-22 TIME: 13:59:14
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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 cycloprop_sa4cas7_avtz_3b1.wfu assigned. Implementation=df Size= 27.47 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 = 28.00000000
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_PROGRAM = MULTI
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_DMX(2:4) = 0.00000000 0.00000000 0.00000000
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_DMY(2:4) = 0.00000000 0.00000000 0.00000000
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_DMZ(1:4) = -1.84561390 -0.37701827 1.02553689 -0.10160647
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_ENERGY(1:4) = -189.63224545 -189.45864039 -189.37885650 -189.35264229
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 95.53596772
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2145.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml
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_PGROUP = C2v
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_TIME = 13:06:07
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = 4.67296048 4.67296048 4.67296048 4.67296048
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370
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_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.04295844 -0.00000000 0.00012682 -3.14233602
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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 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141
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VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
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1001 2145
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BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.14 0.02
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REAL TIME * 0.43 SEC
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DISK USED * 38.95 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 1.274918260 -1.869305190
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2 C 6.00 0.000000000 -1.274918260 -1.869305190
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3 C 6.00 0.000000000 0.000000000 0.518145540
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4 O 8.00 0.000000000 0.000000000 2.793267760
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5 H 1.00 0.000000000 2.927913710 -3.056798370
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6 H 1.00 0.000000000 -2.927913710 -3.056798370
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Bond lengths in Bohr (Angstrom)
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1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599
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( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807)
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3-4 2.275122220
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( 1.203942831)
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Bond angles
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1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755
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2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028
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3-2-6 153.79562028
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NUCLEAR CHARGE: 28
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 )
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NUCLEAR REPULSION ENERGY 95.53596772
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Eigenvalues of metric
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1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02
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2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01
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3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02
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4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-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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548.667 MB (compressed) written to integral file ( 60.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.64 SEC
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SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.26 SEC
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FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 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 19 468.54 500 700 610 900 950 970 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 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141
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VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
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1001 2145
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BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 6.75 6.61 0.02
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REAL TIME * 8.16 SEC
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DISK USED * 1.56 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: 11 ( 8 0 3 0 )
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Number of active orbitals: 7 ( 2 3 1 1 )
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Number of external orbitals: 212 ( 74 42 64 32 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 139 (317 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2
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Number of states: 3
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Number of CSFs: 151 (187 determinants, 735 intermediate states)
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Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2145.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.25000
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Weight factors for state symmetry 2: 0.25000 0.25000 0.25000
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Number of orbital rotations: 1173 ( 19 closed/active, 784 closed/virtual, 0 active/active, 370 active/virtual )
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Total number of variables: 2051
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 10 8 0 -189.45559616 -189.45559616 0.00000000 0.00000017 0.00000000 0.00000000 0.58E-06 1.77
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08)
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Final energy: -189.45559616
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 4 1 s 0.99827
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2.1 2.00000 0.00000 3 1 s 1.00058
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3.1 2.00000 0.00000 1 1 s 1.00012
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4.1 2.00000 0.00000 3 2 s 0.44229 3 1 pz 0.26182 4 2 s 0.81465
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5.1 2.00000 0.00000 1 2 s 0.74547 1 1 py -0.32744 3 2 s 0.35909 3 1 pz -0.34236
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6.1 2.00000 0.00000 1 2 s -0.40474 1 1 pz 0.47225 3 2 s 0.48677 4 2 s -0.29249
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4 1 pz -0.35346 5 1 s -0.51331 5 3 s 0.25923
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7.1 2.00000 0.00000 1 1 py -0.38908 3 1 pz -0.41959 4 2 s 0.34568 4 1 pz 0.62489
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5 1 s -0.43335
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8.1 2.00000 0.00000 1 1 pz 0.43515 1 1 py 0.76328 3 1 pz -0.31376 4 1 pz 0.29242
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5 1 s 0.34684
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9.1 1.00000 0.00000 1 5 s 1.75924 1 4 pz 0.90337 1 4 py -1.17322 3 4 s -0.47297
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3 5 s -4.16016 3 4 pz 0.73135 4 5 s 0.62207 5 4 s 1.63022
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10.1 1.00000 0.00000 1 4 s 2.01628 1 5 s 6.35911 1 3 py 0.38722 1 4 pz 2.18790
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1 4 py -1.16879 3 4 s -1.15556 3 5 s -9.65416 3 4 pz 1.69025
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3 3 d0 -0.27116 4 5 s 1.38498 4 4 pz -0.48785 5 2 s -0.34533
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5 3 s -2.14212 5 4 s 0.39748 5 3 pz -0.29783 5 3 py 0.32756
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1.2 1.00000 0.00000 1 1 px 0.53313 3 1 px 0.53898 4 1 px 0.38988
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2.2 1.00000 0.00000 1 1 px 0.52012 4 1 px -0.74881
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3.2 1.00000 0.00000 1 1 px -0.50627 3 1 px 0.88230 4 1 px -0.70639
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1.3 2.00000 0.00000 1 1 s 1.00044
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2.3 2.00000 0.00000 1 2 s 0.71643 1 1 py 0.34572 3 1 py 0.27306 5 1 s 0.61910
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5 3 s -0.30729
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3.3 2.00000 0.00000 1 1 pz 0.46289 3 1 py 0.55658 4 1 py 0.49659 5 1 s -0.45898
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4.3 1.00000 0.00000 1 2 s -0.26103 1 4 s -0.28924 1 1 pz -0.49419 1 3 py 0.26221
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3 1 py -0.29583 4 1 py 0.77753
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1.4 1.00000 0.00000 1 1 px 0.94790
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CI Coefficients of symmetry 1
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=============================
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00 220 2 0 0.94179296
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00 2ab 2 0 -0.17096506
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00 2ba 2 0 0.17096506
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00 200 2 2 -0.10031654
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00 ba0 2 2 -0.09164312
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00 ab0 2 2 0.09164312
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00 202 2 0 -0.08747353
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00 022 2 0 -0.07016682
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00 ab2 2 0 -0.06478753
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00 ba2 2 0 0.06478753
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00 020 2 2 -0.06438486
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Energy: -189.63224547
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CI Coefficients of symmetry 2
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=============================
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00 220 a a 0.97132323 -0.00111034 -0.01170783
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a0 2a0 2 0 0.00177976 0.96162932 0.11745378
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0a 2a0 2 0 0.01211872 -0.11428974 0.96058154
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a0 aba 2 0 0.00017618 0.15873692 0.01183571
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0a aba 2 0 0.00219010 -0.02324959 0.15585892
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00 2ab a a 0.13653990 0.00155489 -0.00247324
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a0 0a2 2 0 -0.00015921 -0.09936844 -0.00782990
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0a 0a2 2 0 -0.00135193 0.01496939 -0.09822496
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00 2aa a b -0.09163965 -0.00665590 0.00320604
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a0 aab 2 0 -0.00010652 -0.08733961 0.01176689
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00 a2a a b -0.08377611 -0.00079127 0.00143270
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0a aab 2 0 -0.00116627 0.02854476 -0.08301548
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00 202 a a -0.07976421 -0.00011724 0.00107294
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00 022 a a -0.07722971 0.00004947 0.00094352
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a0 a20 2 0 -0.00079088 0.00144015 -0.07537957
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0a baa 2 0 -0.00123679 -0.00195916 -0.07111078
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00 2ba a a -0.06894402 -0.00073440 0.00186957
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a0 baa 2 0 -0.00050266 -0.06607032 -0.01968419
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0a 0a0 2 2 -0.00037644 0.00096183 -0.06120647
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a0 0a0 2 2 -0.00018909 -0.05946990 -0.01543090
|
|
00 a2b a a 0.05381588 0.00020194 -0.00082798
|
|
0a a20 2 0 0.00547625 -0.05342285 -0.01208786
|
|
a0 20a 2 0 -0.00004836 0.05291666 0.00303327
|
|
0a a00 2 2 0.00038329 -0.00024096 0.05081157
|
|
0a 20a 2 0 -0.00053318 -0.01364089 0.05033874
|
|
|
|
Energy: -189.45864038 -189.37885650 -189.35264229
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -189.632245470580
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.97795137
|
|
One electron energy -447.49652084
|
|
Two electron energy 162.32830765
|
|
Virial ratio 1.99818028
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.84561418
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.69077609
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -189.458640376982
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.74050701
|
|
One electron energy -446.29196395
|
|
Two electron energy 161.29735585
|
|
Virial ratio 1.99851446
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.37701829
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.95822215
|
|
|
|
Results for state 2.2
|
|
=====================
|
|
!MCSCF STATE 2.2 Energy -189.378856498547
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 188.78393998
|
|
One electron energy -441.71925966
|
|
Two electron energy 156.80443545
|
|
Virial ratio 2.00315131
|
|
|
|
!MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 1.02553695
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.60648421
|
|
|
|
Results for state 3.2
|
|
=====================
|
|
!MCSCF STATE 3.2 Energy -189.352642287840
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 188.81464509
|
|
One electron energy -441.95266599
|
|
Two electron energy 157.06405598
|
|
Virial ratio 2.00284934
|
|
|
|
!MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.10160615
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.25824016
|
|
|
|
State-averaged charge density matrix saved on record 2145.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.845614182904 au = -4.690776094984 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.377018291738 au = -0.958222149916 Debye
|
|
!MCSCF expec <2.2|DMZ|2.2> 1.025536952694 au = 2.606484208227 Debye
|
|
!MCSCF expec <3.2|DMZ|3.2> -0.101606151472 au = -0.258240162458 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.67572 4 1 s 0.99827
|
|
2.1 2.00000 -11.40782 3 1 s 1.00058
|
|
3.1 2.00000 -11.34568 1 1 s 1.00012
|
|
4.1 2.00000 -1.48845 3 2 s 0.44229 3 1 pz 0.26182 4 2 s 0.81465
|
|
5.1 2.00000 -1.26141 1 2 s 0.74547 1 1 py -0.32744 3 2 s 0.35909 3 1 pz -0.34236
|
|
6.1 2.00000 -0.83511 1 2 s -0.40474 1 1 pz 0.47225 3 2 s 0.48677 4 2 s -0.29249
|
|
4 1 pz -0.35346 5 1 s -0.51331 5 3 s 0.25923
|
|
7.1 2.00000 -0.77148 1 1 py -0.38908 3 1 pz -0.41959 4 2 s 0.34568 4 1 pz 0.62489
|
|
5 1 s -0.43335
|
|
8.1 2.00000 -0.60663 1 1 pz 0.43515 1 1 py 0.76328 3 1 pz -0.31376 4 1 pz 0.29242
|
|
5 1 s 0.34684
|
|
9.1 0.25072 0.02234 1 2 s -0.25942 1 4 s -0.40879 1 3 py -0.33080 1 4 pz 0.36707
|
|
1 4 py -0.86760 3 5 s -1.78890 3 4 pz 0.31611 4 5 s 0.28119
|
|
5 3 s 0.51382 5 4 s 1.49219
|
|
10.1 0.24944 0.05208 1 4 s 1.97545 1 5 s 6.59415 1 3 py 0.31874 1 4 pz 2.33843
|
|
1 4 py -1.41060 3 4 s -1.23409 3 5 s -10.35903 3 4 pz 1.81436
|
|
3 3 d0 -0.30079 4 5 s 1.49201 4 4 pz -0.52990 5 2 s -0.34288
|
|
5 3 s -2.07962 5 4 s 0.76744 5 3 pz -0.30570 5 3 py 0.32365
|
|
1.2 1.92135 -0.62333 1 1 px 0.40707 3 1 px 0.53848 4 1 px 0.55239
|
|
2.2 1.48138 -0.40607 1 1 px 0.63683 4 1 px -0.62742
|
|
3.2 0.07509 0.19848 1 1 px -0.48969 3 1 px 0.88675 4 1 px -0.71618
|
|
1.3 2.00000 -11.34418 1 1 s 1.00044
|
|
2.3 2.00000 -0.85687 1 2 s 0.71643 1 1 py 0.34572 3 1 py 0.27306 5 1 s 0.61910
|
|
5 3 s -0.30729
|
|
3.3 2.00000 -0.66670 1 1 pz 0.46289 3 1 py 0.55658 4 1 py 0.49659 5 1 s -0.45898
|
|
4.3 1.74892 -0.44101 1 2 s -0.26103 1 4 s -0.28924 1 1 pz -0.49419 1 3 py 0.26221
|
|
3 1 py -0.29583 4 1 py 0.77753
|
|
1.4 0.27310 0.04601 1 1 px 0.94790
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
00 220 2 0 0.94830283
|
|
00 2ab 2 0 -0.14862511
|
|
00 2ba 2 0 0.14862511
|
|
00 200 2 2 -0.13832687
|
|
00 022 2 0 -0.09885582
|
|
00 ab0 2 2 0.07467202
|
|
00 ba0 2 2 -0.07467202
|
|
00 202 2 0 -0.06529439
|
|
00 ba2 2 0 0.06152626
|
|
00 ab2 2 0 -0.06152626
|
|
|
|
Energy: -189.63224547
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
00 220 a a 0.96652598 -0.00117145 -0.01160336
|
|
a0 2a0 2 0 -0.00152987 0.93997884 -0.12289605
|
|
0a 2a0 2 0 0.01306164 0.09948975 0.93032070
|
|
0a a20 2 0 0.00234501 -0.07559668 -0.23848671
|
|
a0 a20 2 0 -0.00175781 -0.19593035 -0.04526266
|
|
00 2ab a a 0.16801072 0.00154560 -0.00287930
|
|
a0 aba 2 0 -0.00022363 0.16596509 -0.02520256
|
|
0a aba 2 0 0.00180710 0.01377443 0.15958107
|
|
00 2aa a b -0.10807054 -0.00666259 0.00344662
|
|
a0 0a2 2 0 0.00022990 -0.10356652 0.01736752
|
|
a0 aab 2 0 0.00013767 -0.10330620 0.03069935
|
|
0a 0a2 2 0 -0.00153393 -0.00794629 -0.09986687
|
|
0a aab 2 0 -0.00120036 0.00481655 -0.09060607
|
|
00 2ba a a -0.08260039 -0.00097253 0.00216443
|
|
00 202 a a -0.08141860 -0.00026306 0.00119899
|
|
00 022 a a -0.07077808 0.00025639 0.00071300
|
|
0a baa 2 0 -0.00091498 -0.01410248 -0.06637462
|
|
0a a00 2 2 0.00047413 0.01390063 0.06539406
|
|
00 a2a a b -0.06108844 0.00070961 0.00067568
|
|
a0 a00 2 2 0.00001226 0.05978035 0.00129435
|
|
a0 baa 2 0 -0.00028527 -0.05825899 -0.00209177
|
|
|
|
Energy: -189.45864038 -189.37885650 -189.35264229
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 9.65 2.90 6.61 0.02
|
|
REAL TIME * 11.22 SEC
|
|
DISK USED * 1.56 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: 28
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 104 conf 139 CSFs
|
|
N elec internal: 13104 conf 32046 CSFs
|
|
N-1 el internal: 12565 conf 48727 CSFs
|
|
N-2 el internal: 4851 conf 25732 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.56 sec, npass= 1 Memory used: 1.62 MW
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.63224547
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-04
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 48727
|
|
|
|
Number of internal configurations: 8200
|
|
Number of singly external configurations: 2585618
|
|
Number of doubly external configurations: 1116770
|
|
Total number of contracted configurations: 3710588
|
|
Total number of uncontracted configurations: 155883922
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -14.12601584
|
|
Zeroth-order total energy: -122.23319501
|
|
First-order energy: -67.39905046
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05609755 -0.01682927 -189.64907474 -0.01682927 -0.62289046 0.56D-01 0.12D+00 1.46
|
|
2 1 1 1.16644211 -0.65433328 -190.28657875 -0.63750402 0.00625421 0.77D-03 0.48D-03 2.70
|
|
3 1 1 1.15922770 -0.65455428 -190.28679975 -0.00022099 -0.00150998 0.25D-04 0.77D-05 3.94
|
|
4 1 1 1.15967139 -0.65473603 -190.28698150 -0.00018175 0.00019957 0.99D-06 0.29D-06 5.18
|
|
5 1 1 1.15964285 -0.65472913 -190.28697460 0.00000690 -0.00003883 0.46D-07 0.11D-07 6.40
|
|
6 1 1 1.15964595 -0.65473014 -190.28697561 -0.00000101 0.00000708 0.23D-08 0.56D-09 7.63
|
|
7 1 1 1.15964580 -0.65473009 -190.28697556 0.00000005 -0.00000146 0.12D-09 0.27D-10 8.87
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15964580 -0.60683635 -190.23908182
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00477131 0.00229647
|
|
Space S -0.12526237 0.04947446
|
|
Space P -0.47680267 0.10787488
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.8% 10.6%
|
|
P 0.2% 52.6% 1.7%
|
|
|
|
Initialization: 10.4%
|
|
Other: 3.3%
|
|
|
|
Total CPU: 8.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00229647 gnorms= 0.04947446 gnormp= 0.10787488 gnorm= 1.15964580
|
|
ecorri= -0.00477131 ecorrs= -0.12526237 ecorrp= -0.47680267 ecorr= -0.65473009
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002202220 0.9483028
|
|
22222002/\2220 -0.2101877
|
|
22222002002222 -0.1383268
|
|
2222200/\02222 0.1056019
|
|
22222000222220 -0.0988563
|
|
2222200/\22220 -0.0870115
|
|
22222002022220 -0.0652939
|
|
|
|
|
|
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 0.00229647 -0.00477131 0.64443471
|
|
Singles 0.04947446 -0.12526259 -0.27029730
|
|
Pairs 0.10787488 -0.47680280 -1.02886750
|
|
Total 1.15964580 -0.60683670 -0.65473009
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.63224547
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.92999149
|
|
One electron energy -446.44380312
|
|
Two electron energy 160.62085985
|
|
Virial quotient -1.00187956
|
|
Correlation energy -0.65473009
|
|
!RSPT2 STATE 1.1 Energy -190.286975561128
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68817597
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.29063428
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.205013868518
|
|
|
|
Correlation energy -0.66420868
|
|
!RSPT3 STATE 1.1 Energy -190.296454150754
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 45.75 36.10 2.90 6.61 0.02
|
|
REAL TIME * 47.97 SEC
|
|
DISK USED * 1.56 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 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 -189.45864038
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-05
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 85148
|
|
|
|
Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1116770
|
|
Total number of contracted configurations: 5626668
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -14.30085383
|
|
Zeroth-order total energy: -122.40803300
|
|
First-order energy: -67.05060738
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5123105 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871738 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 1.08031619 -0.02409486 -189.48273523 -0.02409486 -0.65092445 0.80D-01 0.11D+00 0.95
|
|
2 1 1 1.19593274 -0.70641434 -190.16505472 -0.68231949 0.00606321 0.14D-02 0.44D-03 2.79
|
|
3 1 1 1.19080606 -0.70762787 -190.16626824 -0.00121352 -0.00170584 0.51D-04 0.11D-04 4.61
|
|
4 1 1 1.19127679 -0.70783319 -190.16647356 -0.00020532 0.00020840 0.37D-05 0.44D-06 6.44
|
|
5 1 1 1.19125798 -0.70783053 -190.16647090 0.00000266 -0.00005039 0.27D-06 0.31D-07 8.26
|
|
6 1 1 1.19126104 -0.70783164 -190.16647202 -0.00000111 0.00000998 0.27D-07 0.22D-08 10.07
|
|
7 1 1 1.19126192 -0.70783190 -190.16647228 -0.00000026 -0.00000256 0.24D-08 0.22D-09 11.87
|
|
8 1 1 1.19126166 -0.70783185 -190.16647223 0.00000005 0.00000064 0.26D-09 0.19D-10 13.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19126166 -0.65045335 -190.10909373
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01538595 0.01036877
|
|
Space S -0.16947638 0.07351013
|
|
Space P -0.46559102 0.10738276
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 18.2% 22.7%
|
|
P 0.1% 49.0% 1.3%
|
|
|
|
Initialization: 1.2%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 13.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.01036877 gnorms= 0.07351013 gnormp= 0.10738276 gnorm= 1.19126166
|
|
ecorri= -0.01538595 ecorrs= -0.16947638 ecorrp= -0.46559102 ecorr= -0.70783185
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220022022// 0.9665260
|
|
22222002/\22// 0.1772088
|
|
22222002//22/\ -0.1247891
|
|
222220020222// -0.0814185
|
|
222220002222// -0.0707782
|
|
2222200/2/22/\ -0.0705389
|
|
|
|
Internal coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002/\2/2/ 0.0730248
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.01036877 -0.01538594 0.67434522
|
|
Singles 0.07351013 -0.16947621 -0.36885264
|
|
Pairs 0.10738276 -0.46559097 -1.01332443
|
|
Total 1.19126166 -0.65045312 -0.70783185
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.45864038
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.91916168
|
|
One electron energy -445.55807230
|
|
Two electron energy 159.85563236
|
|
Virial quotient -1.00130219
|
|
Correlation energy -0.70783185
|
|
!RSPT2 STATE 1.2 Energy -190.166472225230
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.45757037
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.16295169
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.039163515396
|
|
|
|
Correlation energy -0.69155481
|
|
!RSPT3 STATE 1.2 Energy -190.150195189161
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 105.77 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 109.00 SEC
|
|
DISK USED * 1.56 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 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 -189.37885650
|
|
1 -189.45864038
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 85148
|
|
|
|
Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1122844
|
|
Total number of contracted configurations: 5632742
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.56D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -17.09753946
|
|
Zeroth-order total energy: -125.20471863
|
|
First-order energy: -64.17413787
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 1.04965205 -0.01489562 -189.39375211 -0.01489562 -0.56021154 0.50D-01 0.99D-01 2.17
|
|
2 1 2 1.15207675 -0.61946665 -189.99832315 -0.60457103 -0.00113282 0.10D-03 0.12D-03 3.99
|
|
3 1 2 1.15605358 -0.62127490 -190.00013139 -0.00180825 -0.00028916 0.13D-05 0.38D-06 5.81
|
|
4 1 2 1.15624658 -0.62133616 -190.00019266 -0.00006127 -0.00001237 0.19D-07 0.71D-08 7.63
|
|
5 1 2 1.15625672 -0.62133925 -190.00019575 -0.00000308 -0.00000222 0.53D-09 0.11D-09 9.44
|
|
6 1 2 1.15625769 -0.62133954 -190.00019604 -0.00000029 -0.00000018 0.16D-10 0.36D-11 11.25
|
|
7 1 2 1.15625781 -0.62133957 -190.00019607 -0.00000003 -0.00000003 0.54D-12 0.10D-12 13.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.15625781 -0.57446223 -189.95331873
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00670629 0.00328115
|
|
Space S -0.12309901 0.05058131
|
|
Space P -0.44465693 0.10239534
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.7%
|
|
S 16.4% 20.8%
|
|
P 0.2% 43.8% 1.3%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 13.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00328115 gnorms= 0.05058131 gnormp= 0.10239534 gnorm= 1.15625781
|
|
ecorri= -0.00670629 ecorrs= -0.12309901 ecorrp= -0.44465693 ecorr= -0.62133957
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/02/02220 0.9399774
|
|
22222/0/202220 -0.1959310
|
|
22222/0/\/2220 0.1610904
|
|
22222/0//\2220 -0.1192871
|
|
22222/00/22220 -0.1035659
|
|
222220/2/02220 0.0995010
|
|
222220//202220 -0.0755990
|
|
22222/0/002222 0.0597800
|
|
|
|
|
|
RESULTS FOR STATE 2.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00328115 -0.00670629 0.60683247
|
|
Singles 0.05058131 -0.12309900 -0.26628829
|
|
Pairs 0.10239534 -0.44465692 -0.96188375
|
|
Total 1.15625781 -0.57446222 -0.62133957
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.37885650
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.56492539
|
|
One electron energy -441.96275267
|
|
Two electron energy 156.42658889
|
|
Virial quotient -1.00229616
|
|
Correlation energy -0.62133957
|
|
!RSPT2 STATE 2.2 Energy -190.000196071162
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.01583675
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.58183038
|
|
|
|
!RSPT expec <2.2|H|2.2> -189.925623840367
|
|
|
|
Correlation energy -0.63220401
|
|
!RSPT3 STATE 2.2 Energy -190.011060510813
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 165.10 59.33 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 169.22 SEC
|
|
DISK USED * 1.56 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 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
|
|
3 -189.35264229
|
|
2 -189.37885650
|
|
1 -189.45864038
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 85148
|
|
|
|
Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1122844
|
|
Total number of contracted configurations: 5632742
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -16.88942733
|
|
Zeroth-order total energy: -124.99660650
|
|
First-order energy: -64.35603579
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871951 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 3 1.04988141 -0.01496442 -189.36760671 -0.01496442 -0.56349964 0.50D-01 0.10D+00 2.43
|
|
2 1 3 1.15379449 -0.62243840 -189.97508069 -0.60747397 -0.00087708 0.11D-03 0.12D-03 4.27
|
|
3 1 3 1.15751862 -0.62413833 -189.97678062 -0.00169993 -0.00029065 0.14D-05 0.34D-06 6.09
|
|
4 1 3 1.15769068 -0.62419324 -189.97683552 -0.00005491 -0.00001101 0.21D-07 0.80D-08 7.93
|
|
5 1 3 1.15770006 -0.62419609 -189.97683838 -0.00000286 -0.00000231 0.57D-09 0.10D-09 9.74
|
|
6 1 3 1.15770092 -0.62419635 -189.97683864 -0.00000026 -0.00000017 0.15D-10 0.43D-11 11.56
|
|
7 1 3 1.15770104 -0.62419638 -189.97683867 -0.00000003 -0.00000003 0.47D-12 0.80D-13 13.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.15770104 -0.57688607 -189.92952836
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00664867 0.00325725
|
|
Space S -0.12232562 0.05058789
|
|
Space P -0.44791178 0.10385589
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.3%
|
|
S 15.9% 20.3%
|
|
P 0.1% 43.1% 1.2%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 13.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00325725 gnorms= 0.05058789 gnormp= 0.10385589 gnorm= 1.15770104
|
|
ecorri= -0.00664867 ecorrs= -0.12232562 ecorrp= -0.44791178 ecorr= -0.62419638
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/2/02220 0.9303209
|
|
222220//202220 -0.2384859
|
|
222220//\/2220 0.1584559
|
|
22222/02/02220 -0.1228962
|
|
222220///\2220 -0.1046234
|
|
222220/0/22220 -0.0998669
|
|
222220//002222 0.0653941
|
|
|
|
|
|
RESULTS FOR STATE 3.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00325725 -0.00664867 0.60980852
|
|
Singles 0.05058789 -0.12232562 -0.26471504
|
|
Pairs 0.10385589 -0.44791177 -0.96928986
|
|
Total 1.15770104 -0.57688606 -0.62419638
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.35264229
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.58525181
|
|
One electron energy -442.15972360
|
|
Two electron energy 156.64691722
|
|
Virial quotient -1.00206549
|
|
Correlation energy -0.62419638
|
|
!RSPT2 STATE 3.2 Energy -189.976838672288
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.08929801
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.22695803
|
|
|
|
!RSPT expec <3.2|H|3.2> -189.900656634714
|
|
|
|
Correlation energy -0.63443678
|
|
!RSPT3 STATE 3.2 Energy -189.987079069296
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 224.77 59.67 59.33 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 229.80 SEC
|
|
DISK USED * 1.56 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: 28
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 104 conf 139 CSFs
|
|
N elec internal: 13104 conf 32046 CSFs
|
|
N-1 el internal: 12565 conf 48727 CSFs
|
|
N-2 el internal: 4851 conf 25732 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 2
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -189.63224547
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-04
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 48727
|
|
|
|
Number of internal configurations: 8200
|
|
Number of singly external configurations: 2585618
|
|
Number of doubly external configurations: 1116770
|
|
Total number of contracted configurations: 3710588
|
|
Total number of uncontracted configurations: 155883922
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -9.20143792
|
|
Zeroth-order total energy: -117.30861710
|
|
First-order energy: -72.32362837
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.06 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05062463 -0.01518739 -189.64743286 -0.01518739 -0.61757588 0.51D-01 0.12D+00 0.68
|
|
2 1 1 1.16212929 -0.64899972 -190.28124519 -0.63381233 0.00540652 0.52D-03 0.44D-03 1.93
|
|
3 1 1 1.15488765 -0.64894851 -190.28119398 0.00005121 -0.00128235 0.14D-04 0.55D-05 3.18
|
|
4 1 1 1.15534100 -0.64911970 -190.28136517 -0.00017119 0.00014951 0.43D-06 0.17D-06 4.43
|
|
5 1 1 1.15531094 -0.64911165 -190.28135712 0.00000805 -0.00002725 0.17D-07 0.54D-08 5.66
|
|
6 1 1 1.15531442 -0.64911274 -190.28135821 -0.00000108 0.00000441 0.68D-09 0.23D-09 6.91
|
|
7 1 1 1.15531416 -0.64911265 -190.28135812 0.00000008 -0.00000084 0.30D-10 0.91D-11 8.14
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15531416 -0.60251841 -190.23476388
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00464287 0.00215729
|
|
Space S -0.12163254 0.04562209
|
|
Space P -0.47624300 0.10753478
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.8%
|
|
S 18.4% 11.7%
|
|
P 0.2% 57.7% 1.8%
|
|
|
|
Initialization: 1.8%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 8.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00215729 gnorms= 0.04562209 gnormp= 0.10753478 gnorm= 1.15531416
|
|
ecorri= -0.00464287 ecorrs= -0.12163254 ecorrp= -0.47624300 ecorr= -0.64911265
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002202220 0.9483028
|
|
22222002/\2220 -0.2101877
|
|
22222002002222 -0.1383268
|
|
2222200/\02222 0.1056019
|
|
22222000222220 -0.0988563
|
|
2222200/\22220 -0.0870115
|
|
22222002022220 -0.0652939
|
|
|
|
|
|
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 0.00215729 -0.00464287 0.63910903
|
|
Singles 0.04562209 -0.12163265 -0.26207749
|
|
Pairs 0.10753478 -0.47624307 -1.02614419
|
|
Total 1.15531416 -0.60251859 -0.64911265
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.63224547
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.99602608
|
|
One electron energy -446.56918396
|
|
Two electron energy 160.75185812
|
|
Virial quotient -1.00150178
|
|
Correlation energy -0.64911265
|
|
!RSPT2 STATE 1.1 Energy -190.281358124950
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72372556
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.38098640
|
|
|
|
!RSPT expec <1.1|H|1.1> -190.206138750358
|
|
|
|
Correlation energy -0.66302714
|
|
!RSPT3 STATE 1.1 Energy -190.295272612047
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 260.12 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 265.72 SEC
|
|
DISK USED * 1.56 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 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 -189.45864038
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-05
|
|
Number of N-2 electron functions: 195
|
|
Number of N-1 electron functions: 85148
|
|
|
|
Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1116770
|
|
Total number of contracted configurations: 5626668
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -9.58855090
|
|
Zeroth-order total energy: -117.69573007
|
|
First-order energy: -71.76291030
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5123105 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871738 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 1.06692551 -0.02007765 -189.47871803 -0.02007765 -0.63584236 0.67D-01 0.11D+00 0.96
|
|
2 1 1 1.18107558 -0.68786107 -190.14650145 -0.66778342 0.00470321 0.75D-03 0.34D-03 2.79
|
|
3 1 1 1.17579161 -0.68846273 -190.14710311 -0.00060166 -0.00124831 0.16D-04 0.50D-05 4.62
|
|
4 1 1 1.17628236 -0.68864392 -190.14728429 -0.00018119 0.00011149 0.56D-06 0.11D-06 6.44
|
|
5 1 1 1.17625057 -0.68863530 -190.14727568 0.00000862 -0.00002399 0.21D-07 0.40D-08 8.25
|
|
6 1 1 1.17625653 -0.68863714 -190.14727752 -0.00000184 0.00000328 0.10D-08 0.15D-09 10.05
|
|
7 1 1 1.17625615 -0.68863700 -190.14727738 0.00000014 -0.00000070 0.50D-10 0.66D-11 11.87
|
|
8 1 1 1.17625627 -0.68863704 -190.14727742 -0.00000004 0.00000012 0.27D-11 0.33D-12 13.67
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.17625627 -0.63576016 -190.09440054
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.01398517 0.00842984
|
|
Space S -0.15972468 0.06282283
|
|
Space P -0.46205032 0.10500361
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.2%
|
|
S 18.1% 22.5%
|
|
P 0.1% 49.3% 1.4%
|
|
|
|
Initialization: 1.3%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 13.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00842984 gnorms= 0.06282283 gnormp= 0.10500361 gnorm= 1.17625627
|
|
ecorri= -0.01398517 ecorrs= -0.15972468 ecorrp= -0.46205032 ecorr= -0.68863704
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220022022// 0.9665260
|
|
22222002/\22// 0.1772088
|
|
22222002//22/\ -0.1247891
|
|
222220020222// -0.0814185
|
|
222220002222// -0.0707782
|
|
2222200/2/22/\ -0.0705389
|
|
|
|
Internal coefficients greater than 0.0500000
|
|
=============================================
|
|
22222002/\2/2/ 0.0651331
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00842984 -0.01398516 0.65834035
|
|
Singles 0.06282283 -0.15972465 -0.34601828
|
|
Pairs 0.10500361 -0.46205031 -1.00095911
|
|
Total 1.17625627 -0.63576012 -0.68863704
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.45864038
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.94496615
|
|
One electron energy -445.63578234
|
|
Two electron energy 159.95253720
|
|
Virial quotient -1.00106510
|
|
Correlation energy -0.68863704
|
|
!RSPT2 STATE 1.2 Energy -190.147277419229
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.43920290
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.11626932
|
|
|
|
!RSPT expec <1.2|H|1.2> -190.045011702598
|
|
|
|
Correlation energy -0.68972292
|
|
!RSPT3 STATE 1.2 Energy -190.148363299806
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 320.13 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 326.70 SEC
|
|
DISK USED * 1.56 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: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
|
|
|
|
Molecular orbitals read from record 2145.2 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 -189.37885650
|
|
1 -189.45864038
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 85148
|
|
|
|
Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1122844
|
|
Total number of contracted configurations: 5632742
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.56D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -12.39944562
|
|
Zeroth-order total energy: -120.50662479
|
|
First-order energy: -68.87223171
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 1.04382256 -0.01314677 -189.39200327 -0.01314677 -0.55265243 0.44D-01 0.97D-01 2.18
|
|
2 1 2 1.14437679 -0.60929071 -189.98814720 -0.59614394 -0.00105921 0.75D-04 0.11D-03 4.02
|
|
3 1 2 1.14826034 -0.61101901 -189.98987551 -0.00172830 -0.00025318 0.72D-06 0.29D-06 5.85
|
|
4 1 2 1.14843783 -0.61107486 -189.98993136 -0.00005585 -0.00001058 0.54D-08 0.38D-08 7.67
|
|
5 1 2 1.14844599 -0.61107733 -189.98993383 -0.00000247 -0.00000172 0.95D-10 0.36D-10 9.49
|
|
6 1 2 1.14844662 -0.61107752 -189.98993402 -0.00000019 -0.00000013 0.13D-11 0.70D-12 11.32
|
|
7 1 2 1.14844668 -0.61107753 -189.98993403 -0.00000002 -0.00000002 0.27D-13 0.11D-13 13.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.14844668 -0.56654353 -189.94540003
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
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Space I -0.00640339 0.00294199
|
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Space S -0.11759363 0.04466023
|
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Space P -0.44254651 0.10084446
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|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
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I S P
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|
|
|
I 13.7%
|
|
S 16.1% 20.9%
|
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P 0.2% 43.9% 1.0%
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|
|
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Initialization: 1.3%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 13.1 seconds
|
|
=====================================
|
|
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|
|
|
|
|
gnormi= 1.00294199 gnorms= 0.04466023 gnormp= 0.10084446 gnorm= 1.14844668
|
|
ecorri= -0.00640339 ecorrs= -0.11759363 ecorrp= -0.44254651 ecorr= -0.61107753
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/02/02220 0.9399774
|
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22222/0/202220 -0.1959310
|
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22222/0/\/2220 0.1610904
|
|
22222/0//\2220 -0.1192871
|
|
22222/00/22220 -0.1035659
|
|
222220/2/02220 0.0995010
|
|
222220//202220 -0.0755990
|
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22222/0/002222 0.0597800
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|
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|
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RESULTS FOR STATE 2.2
|
|
=====================
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|
|
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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|
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Energy contributions of configuration classes
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|
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CLASS SQ.NORM ECORR1 ECORR2
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00294199 -0.00640339 0.59726404
|
|
Singles 0.04466023 -0.11759362 -0.25367450
|
|
Pairs 0.10084446 -0.44254650 -0.95466708
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|
Total 1.14844668 -0.56654352 -0.61107753
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.37885650
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.51345072
|
|
One electron energy -441.89021494
|
|
Two electron energy 156.36431319
|
|
Virial quotient -1.00251425
|
|
Correlation energy -0.61107753
|
|
!RSPT2 STATE 2.2 Energy -189.989934031421
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.01599084
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.58222199
|
|
|
|
!RSPT expec <2.2|H|2.2> -189.927769051439
|
|
|
|
Correlation energy -0.63039680
|
|
!RSPT3 STATE 2.2 Energy -190.009253296384
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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|
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2 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 379.59 59.47 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02
|
|
REAL TIME * 387.05 SEC
|
|
DISK USED * 1.56 GB
|
|
**********************************************************************************************************************************
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|
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
|
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IPEA shift= 0.25
|
|
|
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Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 3
|
|
Number of reference states: 1 Roots: 3
|
|
|
|
Reference symmetry: 2 Triplet
|
|
Number of electrons: 28
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 91 conf 151 CSFs
|
|
N elec internal: 12782 conf 50820 CSFs
|
|
N-1 el internal: 11949 conf 85148 CSFs
|
|
N-2 el internal: 4424 conf 47691 CSFs
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|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
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Maximum number of open shell orbitals in internal spaces: 12
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|
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Number of core orbitals: 4 ( 3 0 1 0 )
|
|
Number of closed-shell orbitals: 7 ( 5 0 2 0 )
|
|
Number of active orbitals: 7 ( 2 3 1 1 )
|
|
Number of external orbitals: 212 ( 74 42 64 32 )
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|
|
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Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
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Number of p-space configurations: 13
|
|
|
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Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
3 -189.35264229
|
|
2 -189.37885650
|
|
1 -189.45864038
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-03
|
|
Number of N-2 electron functions: 196
|
|
Number of N-1 electron functions: 85148
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|
|
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Number of internal configurations: 12754
|
|
Number of singly external configurations: 4497144
|
|
Number of doubly external configurations: 1122844
|
|
Total number of contracted configurations: 5632742
|
|
Total number of uncontracted configurations: 288623576
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
Nuclear energy: 95.53596772
|
|
Core energy: -203.64314689
|
|
Zeroth-order valence energy: -12.19428230
|
|
Zeroth-order total energy: -120.30146147
|
|
First-order energy: -69.05118082
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|
|
|
Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1871951 words, CPU-time: 0.00 seconds.
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|
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A level shift of 0.30 is applied.
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|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 3 1.04377315 -0.01313195 -189.36577423 -0.01313195 -0.55564714 0.44D-01 0.99D-01 2.44
|
|
2 1 3 1.14571502 -0.61187973 -189.96452201 -0.59874778 -0.00082198 0.69D-04 0.11D-03 4.26
|
|
3 1 3 1.14931665 -0.61348730 -189.96612958 -0.00160757 -0.00025105 0.72D-06 0.25D-06 6.07
|
|
4 1 3 1.14947306 -0.61353664 -189.96617892 -0.00004934 -0.00000935 0.49D-08 0.38D-08 7.88
|
|
5 1 3 1.14947993 -0.61353872 -189.96618101 -0.00000208 -0.00000169 0.93D-10 0.31D-10 9.68
|
|
6 1 3 1.14948046 -0.61353888 -189.96618117 -0.00000016 -0.00000012 0.11D-11 0.71D-12 11.49
|
|
7 1 3 1.14948051 -0.61353889 -189.96618118 -0.00000001 -0.00000002 0.27D-13 0.98D-14 13.30
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|
|
|
Energies without level shift correction:
|
|
|
|
7 1 3 1.14948051 -0.56869474 -189.92133703
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00636221 0.00293549
|
|
Space S -0.11673375 0.04442287
|
|
Space P -0.44559877 0.10212214
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.4%
|
|
S 15.9% 20.5%
|
|
P 0.2% 42.8% 1.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 13.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00293549 gnorms= 0.04442287 gnormp= 0.10212214 gnorm= 1.14948051
|
|
ecorri= -0.00636221 ecorrs= -0.11673375 ecorrp= -0.44559877 ecorr= -0.61353889
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220/2/02220 0.9303209
|
|
222220//202220 -0.2384859
|
|
222220//\/2220 0.1584559
|
|
22222/02/02220 -0.1228962
|
|
222220///\2220 -0.1046234
|
|
222220/0/22220 -0.0998669
|
|
222220//002222 0.0653941
|
|
|
|
|
|
RESULTS FOR STATE 3.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00293549 -0.00636221 0.59981107
|
|
Singles 0.04442287 -0.11673375 -0.25187748
|
|
Pairs 0.10212214 -0.44559876 -0.96147248
|
|
Total 1.14948051 -0.56869473 -0.61353889
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -189.35264229
|
|
Nuclear energy 95.53596772
|
|
Kinetic energy 189.53582849
|
|
One electron energy -442.09386326
|
|
Two electron energy 156.59171436
|
|
Virial quotient -1.00227056
|
|
Correlation energy -0.61353889
|
|
!RSPT2 STATE 3.2 Energy -189.966181178296
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.09035559
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.22964596
|
|
|
|
!RSPT expec <3.2|H|3.2> -189.902966334670
|
|
|
|
Correlation energy -0.63258677
|
|
!RSPT3 STATE 3.2 Energy -189.985229053073
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF
|
|
1001 2145
|
|
BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT
|
|
CPU TIMES * 439.15 59.56 59.47 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61
|
|
REAL TIME * 447.50 SEC
|
|
DISK USED * 1.56 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -189.985229053073
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3
|
|
-189.98522905 -190.00925330 -190.14836330 -190.29527261 -189.98707907 -190.01106051 -190.15019519 -190.29645415
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|