1252 lines
53 KiB
Plaintext
1252 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195038/molpro.aAUAnzbfxr/
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Global scratch directory : /state/partition1/1195038/molpro.aAUAnzbfxr/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195038/molpro.aAUAnzbfxr/
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id : irsamc
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Nodes nprocs
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compute-14-4.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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***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation including 3py
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memory,2000,m
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file,2,furan_sa2cas6_avtz_3b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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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,9,0,6,0
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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= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation includi
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64 bit serial version DATE: 12-Jan-22 TIME: 11:10:43
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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 furan_sa2cas6_avtz_3b1.wfu assigned. Implementation=df Size= 15.07 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) = 0.39495991 0.10479516
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_ENERGY(1:2) = -228.75308133 -228.53100142
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.10822978
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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 = 09-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/FURAN/molpro.xml
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_PGROUP = C2v
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_TIME = 22:37:39
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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) = -2.44818556 -2.44818556
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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) = 1.90664048 1.90664048
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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 6 15.07 500 610 700 1000 520 2140
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VAR BASINP GEOM BASIS MCVARS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.17 SEC
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DISK USED * 26.56 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 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 )
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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: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-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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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.47 SEC, REAL TIME: 8.59 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.91 SEC, REAL TIME: 5.10 SEC
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FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 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 1727.10 500 700 610 900 950 970 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 6 15.07 500 610 700 1000 520 2140
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VAR BASINP GEOM BASIS MCVARS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 29.03 28.91 0.01
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REAL TIME * 34.21 SEC
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DISK USED * 5.79 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 0 3 1 2 )
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Number of external orbitals: 301 ( 102 54 96 49 )
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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: 56 (104 determinants, 400 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: 1
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Number of CSFs: 48 (60 determinants, 225 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: 1856 ( 6 closed/active, 1494 closed/virtual, 0 active/active, 356 active/virtual )
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Total number of variables: 2020
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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 9 8 0 -228.64204137 -228.64204137 -0.00000000 0.00000010 0.00000000 0.00000000 0.42E-06 3.95
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-10)
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Final energy: -228.64204137
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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 5 1 s 0.99861
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2.1 2.00000 0.00000 1 1 s 1.00052
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3.1 2.00000 0.00000 3 1 s 1.00066
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4.1 2.00000 0.00000 1 2 s 0.38314 3 4 s -0.31037 5 2 s 0.79516
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5.1 2.00000 0.00000 1 2 s 0.31826 1 1 pz 0.30275 3 2 s 0.76866 5 2 s -0.33156
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6.1 2.00000 0.00000 1 2 s -0.60829 3 2 s 0.33808 3 1 pz 0.35631 3 1 py -0.27502
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6 1 s -0.49230 6 3 s 0.27406 8 1 s 0.27378
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7.1 2.00000 0.00000 1 1 py 0.45722 3 1 pz 0.35518 5 1 pz -0.41530 6 1 s 0.44639
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8 1 s 0.42586
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8.1 2.00000 0.00000 3 1 pz 0.35068 3 1 py 0.51319 5 1 pz 0.61635 8 1 s 0.54328
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8 3 s -0.26642
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9.1 2.00000 0.00000 1 1 pz -0.54057 3 1 pz 0.31587 3 1 py -0.64315 5 1 pz 0.36647
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6 1 s 0.42266
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1.2 1.00000 0.00000 1 1 px 0.34136 5 1 px 0.82224
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2.2 1.00000 0.00000 1 1 px 0.33924 3 1 px 0.73223 5 1 px -0.25459
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3.2 1.00000 0.00000 1 1 px 0.93749 3 1 px -0.56706 5 1 px -0.51967
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1.3 2.00000 0.00000 1 1 s 1.00091
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2.3 2.00000 0.00000 3 1 s 1.00023
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3.3 2.00000 0.00000 1 2 s 0.78775 3 2 s 0.39864 5 1 py 0.32805 6 1 s 0.30275
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6 3 s -0.27587
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4.3 2.00000 0.00000 1 1 pz -0.51194 3 2 s -0.57073 3 1 py -0.25340 5 1 py 0.44413
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8 1 s -0.39634 8 3 s 0.27263
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5.3 2.00000 0.00000 1 4 s 0.26893 1 5 s 0.31509 1 1 py 0.61655 3 5 s -0.37833
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5 1 py -0.47692 6 1 s 0.65079 6 3 s -0.43522 8 1 s -0.30559
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6.3 2.00000 0.00000 1 4 s 0.25746 1 1 py 0.30660 1 1 pz -0.47996 3 4 s 0.34034
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3 5 s 0.31684 3 1 pz 0.64443 6 1 s 0.34832 8 1 s 0.64277
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8 3 s -0.39889
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7.3 1.00000 0.00000 1 5 s 0.45535 1 3 py -0.37709 1 3 pz -0.28251 1 4 py -0.79812
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1 4 pz 1.51877 1 3 d0 -0.29186 1 3 d2+ -0.28088 3 4 s 0.35785
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3 5 s 1.46294 3 3 pz -0.30021 3 4 py -1.67767 3 4 pz -0.70415
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3 3 d1- -0.31363 5 4 py 0.66238 6 3 s -0.56055 6 4 s 2.51472
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8 3 s 0.78005 8 4 s 2.06305
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1.4 1.00000 0.00000 1 1 px 0.77886 3 1 px 0.46915
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2.4 1.00000 0.00000 1 1 px -0.69596 3 1 px 1.05640
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CI Coefficients of symmetry 1
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=============================
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220 0 20 0.96231543
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222 0 00 -0.14426186
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2ab 0 ba -0.09494286
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2ba 0 ab -0.09494286
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200 0 22 -0.08575936
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220 0 02 -0.07544687
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202 0 20 -0.06173334
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2aa 0 bb 0.05211803
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2bb 0 aa 0.05211803
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Energy: -228.75308133
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CI Coefficients of symmetry 2
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=============================
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220 a a0 0.96914733
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200 a 2a 0.09677687
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200 a a2 -0.09356101
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a2a a b0 0.07610192
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202 a a0 -0.07391680
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2ab a 0a 0.07319159
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220 a 0a -0.06465390
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022 a a0 -0.06019010
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2aa a b0 0.05818004
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b2a a a0 -0.05253198
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Energy: -228.53100142
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -228.753081328870
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Nuclear energy 161.10822978
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Kinetic energy 229.02546347
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One electron energy -630.69486349
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Two electron energy 240.83355238
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Virial ratio 1.99881069
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39495983
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Dipole moment /Debye 0.00000000 0.00000000 1.00382200
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -228.531001420023
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Nuclear energy 161.10822978
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Kinetic energy 227.81482959
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One electron energy -623.20823760
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Two electron energy 233.56900640
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Virial ratio 2.00314366
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.10479591
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Dipole moment /Debye 0.00000000 0.00000000 0.26634719
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State-averaged charge density matrix saved on record 2140.2 (density set 1)
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|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.394959826782 au = 1.003821996553 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.104795908538 au = 0.266347185223 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.68876 5 1 s 0.99861
|
|
2.1 2.00000 -11.35746 1 1 s 1.00052
|
|
3.1 2.00000 -11.29191 3 1 s 1.00066
|
|
4.1 2.00000 -1.52421 1 2 s 0.38314 3 4 s -0.31037 5 2 s 0.79516
|
|
5.1 2.00000 -1.15030 1 2 s 0.31826 1 1 pz 0.30275 3 2 s 0.76866 5 2 s -0.33156
|
|
6.1 2.00000 -0.84083 1 2 s -0.60829 3 2 s 0.33808 3 1 pz 0.35631 3 1 py -0.27502
|
|
6 1 s -0.49230 6 3 s 0.27406 8 1 s 0.27378
|
|
7.1 2.00000 -0.79977 1 1 py 0.45722 3 1 pz 0.35518 5 1 pz -0.41530 6 1 s 0.44639
|
|
8 1 s 0.42586
|
|
8.1 2.00000 -0.62494 3 1 pz 0.35068 3 1 py 0.51319 5 1 pz 0.61635 8 1 s 0.54328
|
|
8 3 s -0.26642
|
|
9.1 2.00000 -0.60274 1 1 pz -0.54057 3 1 pz 0.31587 3 1 py -0.64315 5 1 pz 0.36647
|
|
6 1 s 0.42266
|
|
1.2 1.98125 -0.68635 1 1 px 0.40839 5 1 px 0.73050
|
|
2.2 1.94381 -0.44525 3 1 px 0.70119 5 1 px -0.46631
|
|
3.2 0.06642 0.14112 1 1 px 0.94179 3 1 px -0.56641 5 1 px -0.50978
|
|
1.3 2.00000 -11.35750 1 1 s 1.00091
|
|
2.3 2.00000 -11.29091 3 1 s 1.00023
|
|
3.3 2.00000 -1.06803 1 2 s 0.78775 3 2 s 0.39864 5 1 py 0.32805 6 1 s 0.30275
|
|
6 3 s -0.27587
|
|
4.3 2.00000 -0.86947 1 1 pz -0.51194 3 2 s -0.57073 3 1 py -0.25340 5 1 py 0.44413
|
|
8 1 s -0.39634 8 3 s 0.27263
|
|
5.3 2.00000 -0.66798 1 4 s 0.26893 1 5 s 0.31509 1 1 py 0.61655 3 5 s -0.37833
|
|
5 1 py -0.47692 6 1 s 0.65079 6 3 s -0.43522 8 1 s -0.30559
|
|
6.3 2.00000 -0.63768 1 4 s 0.25746 1 1 py 0.30660 1 1 pz -0.47996 3 4 s 0.34034
|
|
3 5 s 0.31684 3 1 pz 0.64443 6 1 s 0.34832 8 1 s 0.64277
|
|
8 3 s -0.39889
|
|
7.3 0.50000 0.01556 1 5 s 0.45535 1 3 py -0.37709 1 3 pz -0.28251 1 4 py -0.79812
|
|
1 4 pz 1.51877 1 3 d0 -0.29186 1 3 d2+ -0.28088 3 4 s 0.35785
|
|
3 5 s 1.46294 3 3 pz -0.30021 3 4 py -1.67767 3 4 pz -0.70415
|
|
3 3 d1- -0.31363 5 4 py 0.66238 6 3 s -0.56055 6 4 s 2.51472
|
|
8 3 s 0.78005 8 4 s 2.06305
|
|
1.4 1.45552 -0.30449 1 1 px 0.77028 3 1 px 0.48204
|
|
2.4 0.05300 0.23842 1 1 px -0.70543 3 1 px 1.05058
|
|
|
|
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
|
|
=============================
|
|
|
|
220 0 20 0.96311475
|
|
222 0 00 -0.14426186
|
|
2ab 0 ba -0.08889854
|
|
2ba 0 ab -0.08889854
|
|
200 0 22 -0.07723386
|
|
220 0 02 -0.07607169
|
|
202 0 20 -0.06666397
|
|
|
|
Energy: -228.75308133
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 a a0 0.96781080
|
|
200 a 2a 0.10332187
|
|
a2a a b0 0.08839163
|
|
200 a a2 -0.08380282
|
|
202 a a0 -0.07989264
|
|
220 a 0a -0.07627937
|
|
2ab a 0a 0.07014259
|
|
b2a a a0 -0.06531233
|
|
022 a a0 -0.05368927
|
|
|
|
Energy: -228.53100142
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 36.10 7.07 28.91 0.01
|
|
REAL TIME * 41.92 SEC
|
|
DISK USED * 5.79 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: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.74 sec, npass= 1 Memory used: 3.94 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75308133
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2942313
|
|
Total number of contracted configurations: 4501685
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314895
|
|
Zeroth-order valence energy: -18.05341826
|
|
Zeroth-order total energy: -123.24833743
|
|
First-order energy: -105.50474389
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05563623 -0.01669087 -228.76977220 -0.01669087 -0.79253850 0.56D-01 0.16D+00 4.40
|
|
2 1 1 1.21000641 -0.83451044 -229.58759177 -0.81781957 0.00453127 0.47D-03 0.49D-03 6.07
|
|
3 1 1 1.20040697 -0.83353922 -229.58662055 0.00097122 -0.00098146 0.76D-05 0.46D-05 7.74
|
|
4 1 1 1.20101569 -0.83374161 -229.58682294 -0.00020239 0.00008875 0.14D-06 0.78D-07 9.41
|
|
5 1 1 1.20096785 -0.83372754 -229.58680887 0.00001407 -0.00001173 0.26D-08 0.14D-08 11.08
|
|
6 1 1 1.20097375 -0.83372933 -229.58681065 -0.00000178 0.00000135 0.55D-10 0.29D-10 12.75
|
|
7 1 1 1.20097305 -0.83372911 -229.58681044 0.00000021 -0.00000018 0.12D-11 0.62D-12 14.41
|
|
8 1 1 1.20097314 -0.83372914 -229.58681047 -0.00000003 0.00000002 0.27D-13 0.14D-13 16.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20097314 -0.77343720 -229.52651853
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00257307 0.00122564
|
|
Space S -0.12665486 0.05048363
|
|
Space P -0.64420927 0.14926388
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 7.8% 4.2%
|
|
P 0.2% 55.5% 3.4%
|
|
|
|
Initialization: 24.7%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 16.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00122564 gnorms= 0.05048363 gnormp= 0.14926388 gnorm= 1.20097314
|
|
ecorri= -0.00257307 ecorrs= -0.12665486 ecorrp= -0.64420927 ecorr= -0.83372914
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9631147
|
|
2222222222222000 -0.1442619
|
|
2222222/\22220/\ 0.1349168
|
|
2222222002222022 -0.0772338
|
|
2222222202222002 -0.0760716
|
|
2222222//22220\\ 0.0742706
|
|
222222/2/22220\\ 0.0701782
|
|
2222222022222020 -0.0666641
|
|
|
|
|
|
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 0.00122564 -0.00257307 0.82818185
|
|
Singles 0.05048363 -0.12665486 -0.27305604
|
|
Pairs 0.14926388 -0.64420927 -1.38885495
|
|
Total 1.20097314 -0.77343720 -0.83372914
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75308133
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.18553736
|
|
One electron energy -629.45433101
|
|
Two electron energy 238.75929076
|
|
Virial quotient -1.00175087
|
|
Correlation energy -0.83372914
|
|
!RSPT2 STATE 1.1 Energy -229.586810471786
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34698483
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.88188971
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.458929089463
|
|
|
|
Correlation energy -0.84770419
|
|
!RSPT3 STATE 1.1 Energy -229.600785522033
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 86.26 50.15 7.07 28.91 0.01
|
|
REAL TIME * 93.83 SEC
|
|
DISK USED * 5.79 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: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.53100142
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2241310
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 5175424
|
|
Total number of uncontracted configurations: 334223500
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314895
|
|
Zeroth-order valence energy: -22.37435313
|
|
Zeroth-order total energy: -127.56927230
|
|
First-order energy: -100.96172912
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05898015 -0.01769405 -228.54869547 -0.01769405 -0.73686457 0.59D-01 0.14D+00 0.70
|
|
2 1 1 1.19653206 -0.81068421 -229.34168563 -0.79299016 -0.00129585 0.12D-03 0.20D-03 3.00
|
|
3 1 1 1.20249490 -0.81331930 -229.34432072 -0.00263509 -0.00033728 0.13D-05 0.65D-06 5.29
|
|
4 1 1 1.20280983 -0.81341769 -229.34441911 -0.00009839 -0.00001550 0.12D-07 0.12D-07 7.60
|
|
5 1 1 1.20282619 -0.81342264 -229.34442406 -0.00000495 -0.00000219 0.46D-09 0.16D-09 9.88
|
|
6 1 1 1.20282764 -0.81342307 -229.34442449 -0.00000043 -0.00000018 0.80D-11 0.69D-11 12.17
|
|
7 1 1 1.20282780 -0.81342312 -229.34442454 -0.00000005 -0.00000003 0.37D-12 0.14D-12 14.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20282780 -0.75257478 -229.28357620
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00428944 0.00207243
|
|
Space S -0.14048010 0.05971530
|
|
Space P -0.60780524 0.14104008
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 8.7% 9.1%
|
|
P 0.3% 72.3% 3.4%
|
|
|
|
Initialization: 1.2%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 14.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00207243 gnorms= 0.05971530 gnormp= 0.14104008 gnorm= 1.20282780
|
|
ecorri= -0.00428944 ecorrs= -0.14048010 ecorrp= -0.60780524 ecorr= -0.81342312
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9678108
|
|
2222222002222/2/ 0.1033218
|
|
222222/2/2222/\0 0.1020658
|
|
2222222002222//2 -0.0838029
|
|
2222222/\2222/0/ 0.0836402
|
|
2222222022222//0 -0.0798926
|
|
2222222202222/0/ -0.0762793
|
|
2222220222222//0 -0.0536893
|
|
|
|
|
|
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 0.00207243 -0.00428944 0.80415058
|
|
Singles 0.05971530 -0.14048009 -0.30367681
|
|
Pairs 0.14104008 -0.60780522 -1.31389688
|
|
Total 1.20282780 -0.75257475 -0.81342312
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.53100142
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.66209197
|
|
One electron energy -623.59349954
|
|
Two electron energy 233.14084522
|
|
Virial quotient -1.00298402
|
|
Correlation energy -0.81342312
|
|
!RSPT2 STATE 1.2 Energy -229.344424536453
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11943493
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.30355344
|
|
|
|
!RSPT expec <1.2|H|1.2> -229.219967848187
|
|
|
|
Correlation energy -0.82870798
|
|
!RSPT3 STATE 1.2 Energy -229.359709404036
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 145.40 59.14 50.15 7.07 28.91 0.01
|
|
REAL TIME * 154.34 SEC
|
|
DISK USED * 5.79 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)
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|
|
|
|
|
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: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
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|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
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Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75308133
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2942313
|
|
Total number of contracted configurations: 4501685
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314895
|
|
Zeroth-order valence energy: -11.62348255
|
|
Zeroth-order total energy: -116.81840173
|
|
First-order energy: -111.93467960
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05160761 -0.01548228 -228.76856361 -0.01548228 -0.78839007 0.52D-01 0.16D+00 0.63
|
|
2 1 1 1.20641155 -0.83010147 -229.58318280 -0.81461919 0.00411130 0.32D-03 0.46D-03 2.30
|
|
3 1 1 1.19696958 -0.82902100 -229.58210233 0.00108048 -0.00088923 0.48D-05 0.34D-05 3.97
|
|
4 1 1 1.19752997 -0.82920477 -229.58228610 -0.00018377 0.00007508 0.63D-07 0.52D-07 5.64
|
|
5 1 1 1.19749062 -0.82919316 -229.58227449 0.00001161 -0.00000959 0.11D-08 0.76D-09 7.31
|
|
6 1 1 1.19749489 -0.82919444 -229.58227577 -0.00000129 0.00000103 0.18D-10 0.14D-10 8.98
|
|
7 1 1 1.19749444 -0.82919431 -229.58227564 0.00000013 -0.00000013 0.38D-12 0.26D-12 10.63
|
|
8 1 1 1.19749450 -0.82919432 -229.58227565 -0.00000002 0.00000001 0.73D-14 0.55D-14 12.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19749450 -0.76994598 -229.52302730
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00251509 0.00116160
|
|
Space S -0.12382575 0.04748428
|
|
Space P -0.64360513 0.14884863
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 10.2% 5.7%
|
|
P 0.2% 72.6% 4.1%
|
|
|
|
Initialization: 1.5%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 12.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00116160 gnorms= 0.04748428 gnormp= 0.14884863 gnorm= 1.19749450
|
|
ecorri= -0.00251509 ecorrs= -0.12382575 ecorrp= -0.64360513 ecorr= -0.82919432
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9631147
|
|
2222222222222000 -0.1442619
|
|
2222222/\22220/\ 0.1349168
|
|
2222222002222022 -0.0772338
|
|
2222222202222002 -0.0760716
|
|
2222222//22220\\ 0.0742706
|
|
222222/2/22220\\ 0.0701782
|
|
2222222022222020 -0.0666641
|
|
|
|
|
|
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 0.00116160 -0.00251509 0.82377706
|
|
Singles 0.04748428 -0.12382575 -0.26670861
|
|
Pairs 0.14884863 -0.64360513 -1.38626278
|
|
Total 1.19749450 -0.76994597 -0.82919432
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75308133
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.23237539
|
|
One electron energy -629.59031882
|
|
Two electron energy 238.89981339
|
|
Virial quotient -1.00152640
|
|
Correlation energy -0.82919432
|
|
!RSPT2 STATE 1.1 Energy -229.582275653528
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35460208
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.90124956
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.460674713056
|
|
|
|
Correlation energy -0.84733918
|
|
!RSPT3 STATE 1.1 Energy -229.600420507683
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 191.76 46.36 59.14 50.15 7.07 28.91 0.01
|
|
REAL TIME * 201.91 SEC
|
|
DISK USED * 5.79 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: 24 conf 48 CSFs
|
|
N elec internal: 5361 conf 17309 CSFs
|
|
N-1 el internal: 5256 conf 34219 CSFs
|
|
N-2 el internal: 2074 conf 27524 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: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.53100142
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 34219
|
|
|
|
Number of internal configurations: 4420
|
|
Number of singly external configurations: 2241310
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 5175424
|
|
Total number of uncontracted configurations: 334223500
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314895
|
|
Zeroth-order valence energy: -16.16912340
|
|
Zeroth-order total energy: -121.36404258
|
|
First-order energy: -107.16695884
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05229634 -0.01568890 -228.54669032 -0.01568890 -0.72917442 0.52D-01 0.13D+00 0.72
|
|
2 1 1 1.18808800 -0.80031942 -229.33132084 -0.78463052 -0.00122323 0.87D-04 0.18D-03 3.02
|
|
3 1 1 1.19396692 -0.80287128 -229.33387270 -0.00255185 -0.00030172 0.70D-06 0.51D-06 5.31
|
|
4 1 1 1.19425876 -0.80296191 -229.33396333 -0.00009063 -0.00001375 0.49D-08 0.49D-08 7.61
|
|
5 1 1 1.19427206 -0.80296593 -229.33396735 -0.00000402 -0.00000171 0.78D-10 0.42D-10 9.89
|
|
6 1 1 1.19427305 -0.80296622 -229.33396764 -0.00000029 -0.00000013 0.83D-12 0.77D-12 12.18
|
|
7 1 1 1.19427313 -0.80296624 -229.33396766 -0.00000002 -0.00000001 0.18D-13 0.95D-14 14.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19427313 -0.74468430 -229.27568572
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00410005 0.00185342
|
|
Space S -0.13485784 0.05301923
|
|
Space P -0.60572642 0.13940048
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.6%
|
|
S 8.8% 9.2%
|
|
P 0.2% 72.1% 3.4%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 14.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00185342 gnorms= 0.05301923 gnormp= 0.13940048 gnorm= 1.19427313
|
|
ecorri= -0.00410005 ecorrs= -0.13485784 ecorrp= -0.60572642 ecorr= -0.80296624
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222//0 0.9678108
|
|
2222222002222/2/ 0.1033218
|
|
222222/2/2222/\0 0.1020658
|
|
2222222002222//2 -0.0838029
|
|
2222222/\2222/0/ 0.0836402
|
|
2222222022222//0 -0.0798926
|
|
2222222202222/0/ -0.0762793
|
|
2222220222222//0 -0.0536893
|
|
|
|
|
|
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 0.00185342 -0.00410005 0.79412435
|
|
Singles 0.05301923 -0.13485784 -0.29082470
|
|
Pairs 0.13940048 -0.60572639 -1.30626590
|
|
Total 1.19427313 -0.74468428 -0.80296624
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.53100142
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.61314988
|
|
One electron energy -623.47359855
|
|
Two electron energy 233.03140110
|
|
Virial quotient -1.00315300
|
|
Correlation energy -0.80296624
|
|
!RSPT2 STATE 1.2 Energy -229.333967663807
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11517434
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.29272481
|
|
|
|
!RSPT expec <1.2|H|1.2> -229.222778872010
|
|
|
|
Correlation energy -0.82617123
|
|
!RSPT3 STATE 1.2 Energy -229.357172645149
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 250.85 59.09 46.36 59.14 50.15 7.07 28.91 0.01
|
|
REAL TIME * 262.31 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.357172645149
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-229.35717265 -229.60042051 -229.35970940 -229.60078552 -228.53100142
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|