1259 lines
53 KiB
Plaintext
1259 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1194945/molpro.CWnqMNtqdl/
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Global scratch directory : /state/partition1/1194945/molpro.CWnqMNtqdl/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194945/molpro.CWnqMNtqdl/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,triplet 1B1 calculation
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memory,2000,m
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file,2,cyclop_sa2cas5_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,7,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,2,2
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,triplet 1B1 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 10:27:07
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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 cyclop_sa2cas5_avtz_3b1.wfu assigned. Implementation=df Size= 19.13 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.20819859 0.11283168
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.15300232
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_HOMO = 1.40000000
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_EHOMO = -0.30664540
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_LUMO = 10.10000000
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_ELUMO = 0.03072019
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_ENERGY(1:2) = -192.90393407 -192.68170346
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 156.89001588
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml
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_PGROUP = C2v
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_TIME = 15:08:02
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 3.54983109 3.54983109
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -1.22214738 -1.22214738
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 30.62 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 C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -2.331130510
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2 C 6.00 0.000000000 2.222090920 -0.568711880
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3 C 6.00 0.000000000 -2.222090920 -0.568711880
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4 C 6.00 0.000000000 1.385144510 1.837729220
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5 C 6.00 0.000000000 -1.385144510 1.837729220
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6 H 1.00 1.661305040 0.000000000 -3.564142990
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7 H 1.00 -1.661305040 0.000000000 -3.564142990
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8 H 1.00 0.000000000 4.165504050 -1.181166240
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9 H 1.00 0.000000000 -4.165504050 -1.181166240
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10 H 1.00 0.000000000 2.545145840 3.513523030
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11 H 1.00 0.000000000 -2.545145840 3.513523030
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Bond lengths in Bohr (Angstrom)
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1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069
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( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610)
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2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922
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( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795)
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5-11 2.038108922
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( 1.078520795)
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Bond angles
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1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024
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2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145
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2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145
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3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746
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5- 4-10 124.69137178 6- 1- 7 106.83475192
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 497
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NUMBER OF SYMMETRY AOS: 440
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NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 156.89001588
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Eigenvalues of metric
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1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03
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2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02
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3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04
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4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3307.733 MB (compressed) written to integral file ( 60.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.53 SEC, REAL TIME: 15.30 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.33 SEC, REAL TIME: 8.29 SEC
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FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 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 2831.53 500 700 610 900 950 970 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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 43.34 43.22 0.01
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REAL TIME * 51.94 SEC
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DISK USED * 9.62 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 16 ( 9 1 6 0 )
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Number of active orbitals: 5 ( 0 2 1 2 )
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Number of external orbitals: 347 ( 118 70 103 56 )
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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: 18 (28 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 12 (14 determinants, 50 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2113 ( 8 closed/active, 1750 closed/virtual, 0 active/active, 355 active/virtual )
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Total number of variables: 2155
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 4 4 0 -192.79281876 -192.79281876 -0.00000000 0.00000000 0.00000000 0.00000000 0.50E-08 7.33
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.23E-09)
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Final energy: -192.79281876
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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 2 1 s 0.90190 4 1 s 0.43197
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2.1 2.00000 0.00000 2 1 s -0.43106 4 1 s 0.90277
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3.1 2.00000 0.00000 1 1 s 0.99987
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4.1 2.00000 0.00000 1 2 s 0.36536 1 4 s -0.27653 2 2 s 0.55538 4 2 s 0.57892
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5.1 2.00000 0.00000 1 2 s -0.60638 1 4 s 0.29398 2 1 pz 0.28472 4 2 s 0.58103
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6 1 s -0.37136
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6.1 2.00000 0.00000 1 2 s 0.33359 2 2 s -0.52500 4 2 s 0.25898 4 1 pz 0.35848
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4 1 py -0.28985 6 1 s 0.36284 8 1 s -0.43145
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7.1 2.00000 0.00000 2 1 py 0.45564 4 1 pz 0.40300 4 1 py 0.29686 8 1 s 0.46058
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10 1 s 0.48275
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8.1 2.00000 0.00000 1 1 pz -0.28886 2 1 pz 0.54931 4 1 pz -0.31834 4 1 py 0.62496
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6 1 s 0.32859 8 1 s -0.39227
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9.1 2.00000 0.00000 1 4 s -0.26818 1 1 pz 0.50653 2 1 py -0.33885 4 4 s 0.26846
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4 1 pz 0.29990 4 1 py 0.47290 6 1 s -0.40205 10 1 s 0.49407
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10 3 s -0.25413
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1.2 2.00000 0.00000 1 1 px 0.66198 6 1 s 0.82081 6 3 s -0.40691
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2.2 1.00000 0.00000 2 1 px 0.45306 4 1 px 0.66874
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3.2 1.00000 0.00000 2 1 px -0.89014 4 1 px 0.65461 6 1 s 0.26037
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1.3 2.00000 0.00000 2 1 s 0.94965 4 1 s 0.31607
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2.3 2.00000 0.00000 2 1 s -0.31611 4 1 s 0.94909
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3.3 2.00000 0.00000 2 2 s 0.73819 2 4 s -0.26094 4 2 s 0.51947 8 1 s 0.28695
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4.3 2.00000 0.00000 1 1 py -0.27386 2 2 s -0.38104 2 1 pz 0.38653 4 2 s 0.52593
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8 1 s -0.39482 8 3 s 0.27953 10 1 s 0.50620 10 3 s -0.31751
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5.3 2.00000 0.00000 2 4 s 0.33978 2 1 py 0.46053 2 1 pz -0.41501 4 4 s 0.29042
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4 1 pz 0.60831 8 1 s 0.48909 8 3 s -0.27922 10 1 s 0.53880
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10 3 s -0.29279
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6.3 2.00000 0.00000 1 1 py -0.54694 2 1 py 0.54611 2 1 pz 0.39707 4 1 pz -0.25444
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8 1 s 0.44463 10 1 s -0.31580
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7.3 1.00000 0.00000 1 4 py 0.29960 2 5 s 1.72920 2 3 py -0.44103 2 3 pz 0.28223
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2 4 py -1.57694 2 4 pz 1.23120 4 3 py -0.76608 4 4 py -1.31563
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4 4 pz -0.27389 8 3 s 0.47197 8 4 s 2.89924 10 3 s 0.53396
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10 4 s 1.60244
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1.4 1.00000 0.00000 2 1 px 0.71937 4 1 px 0.49916
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2.4 1.00000 0.00000 2 1 px 0.72607 4 1 px -1.03538
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CI Coefficients of symmetry 1
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=============================
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20 0 20 0.95616379
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22 0 00 -0.16496689
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ab 0 ba -0.10637979
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ba 0 ab -0.10637979
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02 0 20 -0.08264638
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20 0 02 -0.07822396
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00 0 22 -0.07579934
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bb 0 aa 0.07530195
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aa 0 bb 0.07530195
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Energy: -192.90393407
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CI Coefficients of symmetry 2
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=============================
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20 a a0 0.97598516
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02 a a0 -0.10348690
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aa a b0 -0.10188086
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ab a 0a 0.08227187
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00 a a2 -0.07190272
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ab a a0 0.06908361
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aa a 0b -0.05818550
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20 a 0a 0.05030046
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Energy: -192.68170346
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -192.903934067729
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Nuclear energy 156.89001588
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Kinetic energy 193.22472984
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One electron energy -571.29185661
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Two electron energy 221.49790667
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Virial ratio 1.99833978
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20819858
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Dipole moment /Debye 0.00000000 0.00000000 -0.52915336
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -192.681703457213
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.16042168
|
|
One electron energy -564.31396187
|
|
Two electron energy 214.74224253
|
|
Virial ratio 2.00271274
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11283165
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.28677067
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.208198583506 au = -0.529153355866 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.112831651291 au = 0.286770668288 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.28972 2 1 s 0.90190 4 1 s 0.43197
|
|
2.1 2.00000 -11.28772 2 1 s -0.43106 4 1 s 0.90277
|
|
3.1 2.00000 -11.27690 1 1 s 0.99987
|
|
4.1 2.00000 -1.21248 1 2 s 0.36536 1 4 s -0.27653 2 2 s 0.55538 4 2 s 0.57892
|
|
5.1 2.00000 -1.00912 1 2 s -0.60638 1 4 s 0.29398 2 1 pz 0.28472 4 2 s 0.58103
|
|
6 1 s -0.37136
|
|
6.1 2.00000 -0.80937 1 2 s 0.33359 2 2 s -0.52500 4 2 s 0.25898 4 1 pz 0.35848
|
|
4 1 py -0.28985 6 1 s 0.36284 8 1 s -0.43145
|
|
7.1 2.00000 -0.75181 2 1 py 0.45564 4 1 pz 0.40300 4 1 py 0.29686 8 1 s 0.46058
|
|
10 1 s 0.48275
|
|
8.1 2.00000 -0.58514 1 1 pz -0.28886 2 1 pz 0.54931 4 1 pz -0.31834 4 1 py 0.62496
|
|
6 1 s 0.32859 8 1 s -0.39227
|
|
9.1 2.00000 -0.56129 1 4 s -0.26818 1 1 pz 0.50653 2 1 py -0.33885 4 4 s 0.26846
|
|
4 1 pz 0.29990 4 1 py 0.47290 6 1 s -0.40205 10 1 s 0.49407
|
|
10 3 s -0.25413
|
|
1.2 2.00000 -0.61855 1 1 px 0.66198 6 1 s 0.82081 6 3 s -0.40691
|
|
2.2 1.93616 -0.47296 2 1 px 0.44636 4 1 px 0.67364
|
|
3.2 0.07813 0.11581 2 1 px -0.89352 4 1 px 0.64956 6 1 s 0.26153
|
|
1.3 2.00000 -11.28961 2 1 s 0.94965 4 1 s 0.31607
|
|
2.3 2.00000 -11.28698 2 1 s -0.31611 4 1 s 0.94909
|
|
3.3 2.00000 -1.02358 2 2 s 0.73819 2 4 s -0.26094 4 2 s 0.51947 8 1 s 0.28695
|
|
4.3 2.00000 -0.78191 1 1 py -0.27386 2 2 s -0.38104 2 1 pz 0.38653 4 2 s 0.52593
|
|
8 1 s -0.39482 8 3 s 0.27953 10 1 s 0.50620 10 3 s -0.31751
|
|
5.3 2.00000 -0.61920 2 4 s 0.33978 2 1 py 0.46053 2 1 pz -0.41501 4 4 s 0.29042
|
|
4 1 pz 0.60831 8 1 s 0.48909 8 3 s -0.27922 10 1 s 0.53880
|
|
10 3 s -0.29279
|
|
6.3 2.00000 -0.55730 1 1 py -0.54694 2 1 py 0.54611 2 1 pz 0.39707 4 1 pz -0.25444
|
|
8 1 s 0.44463 10 1 s -0.31580
|
|
7.3 0.50000 0.01703 1 4 py 0.29960 2 5 s 1.72920 2 3 py -0.44103 2 3 pz 0.28223
|
|
2 4 py -1.57694 2 4 pz 1.23120 4 3 py -0.76608 4 4 py -1.31563
|
|
4 4 pz -0.27389 8 3 s 0.47197 8 4 s 2.89924 10 3 s 0.53396
|
|
10 4 s 1.60244
|
|
1.4 1.44047 -0.28614 2 1 px 0.71074 4 1 px 0.51136
|
|
2.4 0.04524 0.26523 2 1 px 0.73451 4 1 px -1.02941
|
|
|
|
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
|
|
=============================
|
|
|
|
20 0 20 0.95639811
|
|
22 0 00 -0.16496689
|
|
ab 0 ba -0.10626461
|
|
ba 0 ab -0.10626461
|
|
02 0 20 -0.08245736
|
|
20 0 02 -0.07867669
|
|
00 0 22 -0.07579934
|
|
bb 0 aa 0.07530195
|
|
aa 0 bb 0.07530195
|
|
|
|
Energy: -192.90393407
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
20 a a0 0.97551707
|
|
02 a a0 -0.10367498
|
|
aa a b0 -0.10118647
|
|
ab a 0a 0.08260293
|
|
00 a a2 -0.07136837
|
|
20 a 0a 0.06262395
|
|
ab a a0 0.05999601
|
|
aa a 0b -0.05938485
|
|
|
|
Energy: -192.68170346
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 54.29 10.95 43.22 0.01
|
|
REAL TIME * 65.17 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 3576 conf 6650 CSFs
|
|
N-1 el internal: 3363 conf 9104 CSFs
|
|
N-2 el internal: 1423 conf 4612 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.52 sec, npass= 1 Memory used: 5.14 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90393407
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-04
|
|
Number of N-2 electron functions: 253
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1771
|
|
Number of singly external configurations: 749569
|
|
Number of doubly external configurations: 3852383
|
|
Total number of contracted configurations: 4603723
|
|
Total number of uncontracted configurations: 72692920
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411749
|
|
Zeroth-order valence energy: -16.34477574
|
|
Zeroth-order total energy: -96.62887736
|
|
First-order energy: -96.27505671
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04631751 -0.01389525 -192.91782932 -0.01389525 -0.72523878 0.46D-01 0.17D+00 6.65
|
|
2 1 1 1.20971204 -0.76915481 -193.67308888 -0.75525956 0.00364278 0.60D-03 0.51D-03 7.76
|
|
3 1 1 1.19954016 -0.76810981 -193.67204387 0.00104500 -0.00095148 0.10D-04 0.61D-05 8.86
|
|
4 1 1 1.20028106 -0.76835692 -193.67229099 -0.00024712 0.00009172 0.24D-06 0.12D-06 9.97
|
|
5 1 1 1.20021940 -0.76833885 -193.67227292 0.00001807 -0.00001368 0.55D-08 0.26D-08 11.07
|
|
6 1 1 1.20022819 -0.76834151 -193.67227557 -0.00000265 0.00000169 0.15D-09 0.64D-10 12.19
|
|
7 1 1 1.20022708 -0.76834117 -193.67227524 0.00000034 -0.00000025 0.40D-11 0.17D-11 13.28
|
|
8 1 1 1.20022726 -0.76834122 -193.67227529 -0.00000005 0.00000003 0.11D-12 0.46D-13 14.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20022726 -0.70827304 -193.61220711
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00332637 0.00173918
|
|
Space S -0.09898217 0.04162046
|
|
Space P -0.60596450 0.15686762
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 4.1% 1.8%
|
|
P 0.3% 41.0% 5.2%
|
|
|
|
Initialization: 44.7%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 14.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00173918 gnorms= 0.04162046 gnormp= 0.15686762 gnorm= 1.20022726
|
|
ecorri= -0.00332637 ecorrs= -0.09898217 ecorrp= -0.60596450 ecorr= -0.76834122
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9563981
|
|
2222222222222000 -0.1649669
|
|
2222222/\22220/\ 0.1372273
|
|
2222222//22220\\ 0.1304268
|
|
2222222022222020 -0.0824575
|
|
2222222202222002 -0.0786765
|
|
2222222002222022 -0.0757993
|
|
|
|
|
|
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 0.00173918 -0.00332637 0.76112425
|
|
Singles 0.04162046 -0.09898216 -0.21475356
|
|
Pairs 0.15686762 -0.60596450 -1.31471192
|
|
Total 1.20022726 -0.70827304 -0.76834122
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90393407
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.36873402
|
|
One electron energy -570.14143037
|
|
Two electron energy 219.57913920
|
|
Virial quotient -1.00156975
|
|
Correlation energy -0.76834122
|
|
!RSPT2 STATE 1.1 Energy -193.672275288714
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16412879
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.41714646
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.566221802658
|
|
|
|
Correlation energy -0.79489577
|
|
!RSPT3 STATE 1.1 Energy -193.698829838594
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 94.31 40.02 10.95 43.22 0.01
|
|
REAL TIME * 107.15 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 2785 conf 8273 CSFs
|
|
N-1 el internal: 2230 conf 12601 CSFs
|
|
N-2 el internal: 740 conf 7602 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 56 )
|
|
|
|
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 -192.68170346
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-06
|
|
Number of N-2 electron functions: 249
|
|
Number of N-1 electron functions: 12601
|
|
|
|
Number of internal configurations: 2280
|
|
Number of singly external configurations: 986976
|
|
Number of doubly external configurations: 3782459
|
|
Total number of contracted configurations: 4771715
|
|
Total number of uncontracted configurations: 119730310
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411749
|
|
Zeroth-order valence energy: -20.37500669
|
|
Zeroth-order total energy: -100.65910830
|
|
First-order energy: -92.02259516
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1167883 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464005 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 1.05238156 -0.01571447 -192.69741793 -0.01571447 -0.67619010 0.52D-01 0.14D+00 0.43
|
|
2 1 1 1.19752799 -0.75221261 -193.43391607 -0.73649814 -0.00108692 0.20D-03 0.20D-03 1.74
|
|
3 1 1 1.20413727 -0.75516379 -193.43686724 -0.00295118 -0.00035982 0.20D-05 0.94D-06 3.06
|
|
4 1 1 1.20451745 -0.75528372 -193.43698718 -0.00011994 -0.00001722 0.28D-07 0.17D-07 4.39
|
|
5 1 1 1.20453953 -0.75529043 -193.43699389 -0.00000671 -0.00000303 0.89D-09 0.28D-09 5.71
|
|
6 1 1 1.20454181 -0.75529110 -193.43699456 -0.00000067 -0.00000027 0.20D-10 0.12D-10 7.03
|
|
7 1 1 1.20454208 -0.75529118 -193.43699464 -0.00000008 -0.00000004 0.85D-12 0.28D-12 8.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20454208 -0.69392856 -193.37563201
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00611432 0.00332111
|
|
Space S -0.11601711 0.05286474
|
|
Space P -0.57179712 0.14835623
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 6.3% 5.4%
|
|
P 0.5% 73.1% 7.7%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 8.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00332111 gnorms= 0.05286474 gnormp= 0.14835623 gnorm= 1.20454208
|
|
ecorri= -0.00611432 ecorrs= -0.11601711 ecorrp= -0.57179712 ecorr= -0.75529118
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9755171
|
|
2222222//2222/\0 -0.1168401
|
|
2222222022222//0 -0.1036750
|
|
2222222/\2222/0/ 0.0747991
|
|
2222222002222//2 -0.0713684
|
|
2222222//2222/0\ -0.0685717
|
|
2222222202222/0/ 0.0626239
|
|
|
|
|
|
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 0.00332111 -0.00611432 0.74198114
|
|
Singles 0.05286474 -0.11601711 -0.25255251
|
|
Pairs 0.14835623 -0.57179709 -1.24471981
|
|
Total 1.20454208 -0.69392852 -0.75529118
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68170346
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.89313100
|
|
One electron energy -564.72726667
|
|
Two electron energy 214.40025615
|
|
Virial quotient -1.00281951
|
|
Correlation energy -0.75529118
|
|
!RSPT2 STATE 1.2 Energy -193.436994636738
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.07328276
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.18625401
|
|
|
|
!RSPT expec <1.2|H|1.2> -193.331726919209
|
|
|
|
Correlation energy -0.78298063
|
|
!RSPT3 STATE 1.2 Energy -193.464684082397
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 131.52 37.21 40.02 10.95 43.22 0.01
|
|
REAL TIME * 145.68 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 3576 conf 6650 CSFs
|
|
N-1 el internal: 3363 conf 9104 CSFs
|
|
N-2 el internal: 1423 conf 4612 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 56 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90393407
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-04
|
|
Number of N-2 electron functions: 253
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1771
|
|
Number of singly external configurations: 749569
|
|
Number of doubly external configurations: 3852383
|
|
Total number of contracted configurations: 4603723
|
|
Total number of uncontracted configurations: 72692920
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411749
|
|
Zeroth-order valence energy: -9.92668008
|
|
Zeroth-order total energy: -90.21078169
|
|
First-order energy: -102.69315238
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04193824 -0.01258147 -192.91651554 -0.01258147 -0.72071971 0.42D-01 0.17D+00 0.40
|
|
2 1 1 1.20565004 -0.76433073 -193.66826480 -0.75174926 0.00316681 0.39D-03 0.46D-03 1.51
|
|
3 1 1 1.19568937 -0.76315079 -193.66708486 0.00117994 -0.00083792 0.59D-05 0.44D-05 2.62
|
|
4 1 1 1.19636263 -0.76337159 -193.66730566 -0.00022080 0.00007370 0.99D-07 0.72D-07 3.73
|
|
5 1 1 1.19631328 -0.76335707 -193.66729114 0.00001452 -0.00001061 0.19D-08 0.13D-08 4.83
|
|
6 1 1 1.19631953 -0.76335894 -193.66729301 -0.00000187 0.00000119 0.39D-10 0.28D-10 5.94
|
|
7 1 1 1.19631885 -0.76335873 -193.66729280 0.00000021 -0.00000017 0.94D-12 0.61D-12 7.04
|
|
8 1 1 1.19631895 -0.76335876 -193.66729283 -0.00000003 0.00000002 0.23D-13 0.16D-13 8.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19631895 -0.70446308 -193.60839715
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00320613 0.00159016
|
|
Space S -0.09608305 0.03844837
|
|
Space P -0.60517390 0.15628042
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 7.0% 3.4%
|
|
P 0.4% 72.4% 9.3%
|
|
|
|
Initialization: 2.2%
|
|
Other: 3.6%
|
|
|
|
Total CPU: 8.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00159016 gnorms= 0.03844837 gnormp= 0.15628042 gnorm= 1.19631895
|
|
ecorri= -0.00320613 ecorrs= -0.09608305 ecorrp= -0.60517390 ecorr= -0.76335876
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9563981
|
|
2222222222222000 -0.1649669
|
|
2222222/\22220/\ 0.1372273
|
|
2222222//22220\\ 0.1304268
|
|
2222222022222020 -0.0824575
|
|
2222222202222002 -0.0786765
|
|
2222222002222022 -0.0757993
|
|
|
|
|
|
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 0.00159016 -0.00320613 0.75641041
|
|
Singles 0.03844837 -0.09608305 -0.20823189
|
|
Pairs 0.15628042 -0.60517390 -1.31153728
|
|
Total 1.19631895 -0.70446308 -0.76335876
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90393407
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.41260541
|
|
One electron energy -570.28169103
|
|
Two electron energy 219.72438233
|
|
Virial quotient -1.00131681
|
|
Correlation energy -0.76335876
|
|
!RSPT2 STATE 1.1 Energy -193.667292830777
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.17209191
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.43738535
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.567987120759
|
|
|
|
Correlation energy -0.79441924
|
|
!RSPT3 STATE 1.1 Energy -193.698353308682
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 165.26 33.74 37.21 40.02 10.95 43.22 0.01
|
|
REAL TIME * 180.77 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 2785 conf 8273 CSFs
|
|
N-1 el internal: 2230 conf 12601 CSFs
|
|
N-2 el internal: 740 conf 7602 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 56 )
|
|
|
|
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 -192.68170346
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-06
|
|
Number of N-2 electron functions: 249
|
|
Number of N-1 electron functions: 12601
|
|
|
|
Number of internal configurations: 2280
|
|
Number of singly external configurations: 986976
|
|
Number of doubly external configurations: 3782459
|
|
Total number of contracted configurations: 4771715
|
|
Total number of uncontracted configurations: 119730310
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17411749
|
|
Zeroth-order valence energy: -14.15848971
|
|
Zeroth-order total energy: -94.44259132
|
|
First-order energy: -98.23911214
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1167883 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 464005 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 1.04548948 -0.01364684 -192.69535030 -0.01364684 -0.66849903 0.45D-01 0.14D+00 0.43
|
|
2 1 1 1.18868942 -0.74167718 -193.42338064 -0.72803034 -0.00109107 0.14D-03 0.18D-03 1.76
|
|
3 1 1 1.19519402 -0.74452006 -193.42622351 -0.00284288 -0.00031614 0.11D-05 0.75D-06 3.08
|
|
4 1 1 1.19554580 -0.74463026 -193.42633372 -0.00011021 -0.00001565 0.13D-07 0.81D-08 4.41
|
|
5 1 1 1.19556425 -0.74463586 -193.42633931 -0.00000559 -0.00000235 0.22D-09 0.11D-09 5.72
|
|
6 1 1 1.19556591 -0.74463634 -193.42633980 -0.00000048 -0.00000020 0.37D-11 0.21D-11 7.05
|
|
7 1 1 1.19556606 -0.74463638 -193.42633984 -0.00000004 -0.00000003 0.87D-13 0.40D-13 8.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19556606 -0.68596656 -193.36767002
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00577682 0.00286693
|
|
Space S -0.11048882 0.04611385
|
|
Space P -0.56970092 0.14658528
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 6.4% 5.7%
|
|
P 0.4% 72.9% 7.4%
|
|
|
|
Initialization: 2.0%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 8.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00286693 gnorms= 0.04611385 gnormp= 0.14658528 gnorm= 1.19556606
|
|
ecorri= -0.00577682 ecorrs= -0.11048882 ecorrp= -0.56970092 ecorr= -0.74463638
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9755171
|
|
2222222//2222/\0 -0.1168401
|
|
2222222022222//0 -0.1036750
|
|
2222222/\2222/0/ 0.0747991
|
|
2222222002222//2 -0.0713684
|
|
2222222//2222/0\ -0.0685717
|
|
2222222202222/0/ 0.0626239
|
|
|
|
|
|
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 0.00286693 -0.00577682 0.73209454
|
|
Singles 0.04611385 -0.11048882 -0.23987757
|
|
Pairs 0.14658528 -0.56970089 -1.23685336
|
|
Total 1.19556606 -0.68596653 -0.74463638
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68170346
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.84622463
|
|
One electron energy -564.60688393
|
|
Two electron energy 214.29052821
|
|
Virial quotient -1.00300818
|
|
Correlation energy -0.74463638
|
|
!RSPT2 STATE 1.2 Energy -193.426339839317
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.07205987
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.18314592
|
|
|
|
!RSPT expec <1.2|H|1.2> -193.334317253624
|
|
|
|
Correlation energy -0.78024291
|
|
!RSPT3 STATE 1.2 Energy -193.461946371274
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 202.45 37.19 33.74 37.21 40.02 10.95 43.22 0.01
|
|
REAL TIME * 219.30 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.461946371274
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-193.46194637 -193.69835331 -193.46468408 -193.69882984 -192.68170346
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|