1304 lines
54 KiB
Plaintext
1304 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1196766/molpro.4I9VKFdM83/
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Global scratch directory : /state/partition2/1196766/molpro.4I9VKFdM83/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196766/molpro.4I9VKFdM83/
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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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***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation
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memory,2000,m
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file,2,triaz_sa2cas9_avtz_a2s.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 -2.11414732 -1.22060353
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C 0.00000000 0.00000000 2.44120705
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C 0.00000000 2.11414732 -1.22060353
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N 0.00000000 -2.24624733 1.29687150
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N 0.00000000 2.24624733 1.29687150
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N 0.00000000 0.00000000 -2.59374300
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H 0.00000000 3.88296710 -2.24183210
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H 0.00000000 -3.88296710 -2.24183210
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H 0.00000000 0.00000000 4.48366420}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,9,0,6,0
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wf,42,1,0
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wf,42,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,2,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.11 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 * triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A2''(n,pi*) calculation
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64 bit serial version DATE: 28-Jan-22 TIME: 10:12:42
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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 triaz_sa2cas9_avtz_a2s.wfu assigned. Implementation=df Size= 20.24 MB
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PROGRAM * RESTART
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Reading variables from file 2
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_AVOGAD = 0.60221367D+24 1/MOL
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_BOLTZ = 0.00000000
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_EV = 0.03674932
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_ENULL = 0.00000000
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_KJOULE = 0.00038088
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_KJOULE/MOL = 0.00038088
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_CM = 0.00000456
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_CM-1 = 0.00000456
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_DEB2SI = 0.00000000
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_AMU2AU = 1822.88839000
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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_JOULE = 0.00000000
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_HERTZ = 0.00000000
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_HZ = 0.00000000
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_PLANCK = 0.00000000
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_TOA = 0.52917721
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_TOANG = 0.52917721
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_TOCM = 0.21947463D+06 CM-1
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_TODEBYE = 2.54158000
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_TOE = 0.00000000
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_TOEV = 27.21138505
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_TOHERTZ = 0.65796839D+16 HZ
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_TOHZ = 0.65796839D+16 HZ
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_TOK = 0.31577504D+06 K
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_TOKCAL = 627.50960000
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_TOKELVIN = 0.31577504D+06 K
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_TOKJ = 2625.50000000
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_TOKJOULE = 2625.50000000
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_TOKG = 0.00000000
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_ANG = 1.88972612
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_ANGSTROM = 1.88972612
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_FNUC = 0.00000000
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_BASIS = AVTZ
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_ZUNIT = BOHR
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_NELEC = 42.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.02964056 0.69541333
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.43544141
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_LUMO = 2.40000000
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_ELUMO = 0.09798034
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_ENERGY(1:2) = -278.86656728 -278.67758407
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 212.10772655
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 02-Dec-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/TRIAZINE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:04:00
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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) = -0.84456657 -0.84456657
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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) = -0.00000006 -0.00000006
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_TRDMX = -0.37251772
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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 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.01
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REAL TIME * 0.22 SEC
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DISK USED * 31.73 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N 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 -2.114147320 -1.220603530
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2 C 6.00 0.000000000 2.114147320 -1.220603530
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3 C 6.00 0.000000000 0.000000000 2.441207050
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4 N 7.00 0.000000000 -2.246247330 1.296871500
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5 N 7.00 0.000000000 2.246247330 1.296871500
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6 N 7.00 0.000000000 0.000000000 -2.593743000
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7 H 1.00 0.000000000 3.882967100 -2.241832100
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8 H 1.00 0.000000000 -3.882967100 -2.241832100
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9 H 1.00 0.000000000 0.000000000 4.483664200
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Bond lengths in Bohr (Angstrom)
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1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495
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( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202)
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2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150
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( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778)
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Bond angles
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1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776
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4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776
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5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 483
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NUMBER OF SYMMETRY AOS: 423
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NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 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: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 212.10772655
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Eigenvalues of metric
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1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03
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2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01
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3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03
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4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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2545.156 MB (compressed) written to integral file ( 59.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.79 SEC, REAL TIME: 12.02 SEC
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SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.81 SEC, REAL TIME: 7.49 SEC
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FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 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 2190.55 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 38.96 38.83 0.01
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REAL TIME * 46.23 SEC
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DISK USED * 7.44 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: 9 ( 2 4 1 2 )
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Number of external orbitals: 321 ( 114 62 96 49 )
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State symmetry 1
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Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 620 (1760 determinants, 7056 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual )
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Total number of variables: 5856
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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 15 44 0 -278.77207567 -278.77207567 -0.00000000 0.00002772 0.00000001 0.00000002 0.38E-07 6.05
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.47E-08)
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Final energy: -278.77207567
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 4 1 s 0.99900
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2.1 2.00000 0.00000 6 1 s 0.99874
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3.1 2.00000 0.00000 3 1 s 1.00081
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4.1 2.00000 0.00000 1 1 s 1.00068
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5.1 2.00000 0.00000 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398
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6.1 2.00000 0.00000 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223
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6 1 pz 0.30159
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7.1 2.00000 0.00000 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753
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6 1 pz 0.33534 9 1 s 0.40911
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8.1 2.00000 0.00000 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517
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7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546
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9.1 2.00000 0.00000 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825
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9 1 s 0.61423 9 3 s -0.39203
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10.1 1.00000 0.00000 6 2 s -0.74307 6 1 pz 0.54003 7 1 s 0.31524
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11.1 1.00000 0.00000 3 2 s 0.27597 4 2 s -0.48305 4 1 pz -0.40318 4 1 py 0.61105
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1.2 1.00000 0.00000 1 1 px 0.36683 3 1 px 0.41495 4 1 px 0.56055
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2.2 1.00000 0.00000 1 1 px 0.43103 3 1 px -0.37074 4 1 px -0.29069 6 1 px 0.59690
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3.2 1.00000 0.00000 1 1 px -0.42646 3 1 px 0.72949 4 1 px -0.58874 6 1 px 0.55892
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4.2 1.00000 0.00000 1 1 px -0.75544 3 1 px -0.39059 4 1 px 0.74785 6 1 px 0.66873
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1.3 2.00000 0.00000 4 1 s 0.99880
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2.3 2.00000 0.00000 1 1 s 1.00074
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3.3 2.00000 0.00000 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362
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4.3 2.00000 0.00000 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814
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6 1 py 0.37112 7 1 s 0.37157
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5.3 2.00000 0.00000 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151
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4 1 pz 0.52712 6 1 py -0.42146
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6.3 2.00000 0.00000 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928
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7 3 s -0.44645
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7.3 1.00000 0.00000 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354
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1.4 1.00000 0.00000 1 1 px 0.49897 4 1 px 0.72690
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2.4 1.00000 0.00000 1 1 px 0.83920 4 1 px -0.60966
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CI Coefficients of symmetry 1
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=============================
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22 2200 2 20 0.92920879
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22 2200 2 02 -0.13806840
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22 2020 2 20 -0.11962236
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22 2200 2 ba -0.10313329
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22 2200 2 ab 0.10313329
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22 2bb0 2 aa 0.09102509
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22 2aa0 2 bb 0.09102509
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22 2ba0 2 ba -0.07271206
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22 2ab0 2 ab -0.07271206
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22 b20b 2 aa 0.06255380
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22 a20a 2 bb 0.06255380
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22 2002 2 20 -0.05115859
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22 0220 2 20 -0.05076210
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Energy: -278.86656728
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CI Coefficients of symmetry 2
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=============================
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22 2200 b 2a -0.63435582
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22 2200 a 2b 0.63435582
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22 2200 b a2 -0.12686586
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22 2200 a b2 0.12686586
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2b 22b0 2 aa -0.10433859
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2a 22a0 2 bb -0.10433859
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2b 22a0 2 ba 0.07731221
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2a 22b0 2 ab 0.07731221
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22 2020 b 2a 0.07394785
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22 2020 a 2b -0.07394785
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22 2a0a b 2b 0.06618304
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22 2b0b a 2a 0.06618304
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2b 220a 2 20 0.06534538
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2a 220b 2 20 -0.06534538
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2b 220b 2 aa 0.06157789
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2a 220a 2 bb 0.06157789
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2b 22a0 2 20 -0.06050171
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2a 22b0 2 20 0.06050171
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22 2aa0 b 2b 0.05915062
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22 2bb0 a 2a 0.05915062
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Energy: -278.67758407
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -278.866567278015
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.57906163
|
|
One electron energy -797.55735846
|
|
Two electron energy 306.58306463
|
|
Virial ratio 2.00103204
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.02964053
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.07533378
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -278.677584069296
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 278.62610212
|
|
One electron energy -797.40769434
|
|
Two electron energy 306.62238372
|
|
Virial ratio 2.00018477
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.69541340
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.76744879
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.029640531714 au = -0.075333782594 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.695413398933 au = 1.767448786460 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.372517713259 au = -0.946783569664 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.60456 4 1 s 0.99900
|
|
2.1 2.00000 -15.58251 6 1 s 0.99874
|
|
3.1 2.00000 -11.33266 3 1 s 1.00081
|
|
4.1 2.00000 -11.30087 1 1 s 1.00068
|
|
5.1 2.00000 -1.35475 1 2 s 0.43942 3 2 s 0.38471 4 2 s 0.62398
|
|
6.1 2.00000 -1.12873 1 2 s 0.53976 3 2 s -0.45932 4 2 s -0.31035 6 2 s 0.40223
|
|
6 1 pz 0.30159
|
|
7.1 2.00000 -0.84275 1 1 pz -0.42072 3 2 s 0.46500 4 2 s -0.31097 4 1 pz 0.41753
|
|
6 1 pz 0.33534 9 1 s 0.40911
|
|
8.1 2.00000 -0.72954 1 2 s -0.25550 1 1 py 0.53935 3 1 pz -0.26320 6 1 pz 0.37517
|
|
7 1 s -0.58915 7 3 s 0.28811 9 1 s -0.31546
|
|
9.1 2.00000 -0.59170 1 1 pz 0.42596 3 1 pz 0.56736 4 1 pz -0.43139 7 1 s -0.36825
|
|
9 1 s 0.61423 9 3 s -0.39203
|
|
10.1 1.99658 -0.69774 6 2 s -0.74673 6 1 pz 0.51176 7 1 s 0.32432
|
|
11.1 1.95809 -0.52358 3 2 s 0.27516 4 2 s -0.47272 4 1 pz -0.39837 4 1 py 0.60578
|
|
1.2 1.95916 -0.60785 1 1 px 0.42088 3 1 px 0.35051 4 1 px 0.52871 6 1 px 0.29970
|
|
2.2 1.90748 -0.43237 1 1 px 0.36937 3 1 px -0.40769 4 1 px -0.37467 6 1 px 0.57320
|
|
3.2 0.11512 0.12457 1 1 px -0.48007 3 1 px 0.71358 4 1 px -0.52276 6 1 px 0.59510
|
|
4.2 0.06622 0.34186 1 1 px -0.72723 3 1 px -0.44281 4 1 px 0.78194 6 1 px 0.62735
|
|
1.3 2.00000 -15.60458 4 1 s 0.99880
|
|
2.3 2.00000 -11.30123 1 1 s 1.00074
|
|
3.3 2.00000 -1.21745 1 2 s 0.45525 3 1 py -0.26276 4 2 s 0.78362
|
|
4.3 2.00000 -0.92255 1 2 s -0.67657 3 1 py -0.31410 4 2 s 0.32624 4 1 pz 0.26814
|
|
6 1 py 0.37112 7 1 s 0.37157
|
|
5.3 2.00000 -0.74209 1 1 py 0.27091 1 1 pz -0.52791 3 1 py -0.39642 4 1 py 0.25151
|
|
4 1 pz 0.52712 6 1 py -0.42146
|
|
6.3 2.00000 -0.59370 1 1 py 0.66812 4 1 pz -0.28409 6 1 py -0.35649 7 1 s 0.71928
|
|
7 3 s -0.44645
|
|
7.3 1.54015 -0.38102 3 1 py -0.30936 4 2 s -0.27930 4 1 py 0.81449 4 1 pz -0.28354
|
|
1.4 1.88627 -0.43935 1 1 px 0.48884 4 1 px 0.73419
|
|
2.4 0.57093 0.02206 1 1 px 0.84514 4 1 px -0.60087
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
22 2200 2 20 0.92602054
|
|
22 2200 2 02 -0.13520953
|
|
22 2020 2 20 -0.13021049
|
|
22 2200 2 ba -0.11486729
|
|
22 2200 2 ab 0.11486729
|
|
22 2bb0 2 aa 0.09431274
|
|
22 2aa0 2 bb 0.09431274
|
|
22 2ba0 2 ba -0.07806009
|
|
22 2ab0 2 ab -0.07806009
|
|
22 b20b 2 aa 0.06477202
|
|
22 a20a 2 bb 0.06477202
|
|
22 abba 2 20 -0.05870902
|
|
22 baab 2 20 -0.05870902
|
|
|
|
Energy: -278.86656728
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22 2200 b 2a -0.63509401
|
|
22 2200 a 2b 0.63509401
|
|
22 2200 b a2 -0.11928574
|
|
22 2200 a b2 0.11928574
|
|
2b 22b0 2 aa -0.09928990
|
|
2a 22a0 2 bb -0.09928990
|
|
22 2020 b 2a 0.07916451
|
|
22 2020 a 2b -0.07916451
|
|
2b 22a0 2 ba 0.07469927
|
|
2a 22b0 2 ab 0.07469927
|
|
2b 220b 2 aa 0.06865965
|
|
2a 220a 2 bb 0.06865965
|
|
2b 220a 2 20 0.06819127
|
|
2a 220b 2 20 -0.06819127
|
|
22 2aa0 b 2b 0.05876308
|
|
22 2bb0 a 2a 0.05876308
|
|
22 2a0a b 2b 0.05781905
|
|
22 2b0b a 2a 0.05781905
|
|
2b 22a0 2 20 -0.05597237
|
|
2a 22b0 2 20 0.05597237
|
|
22 2ba0 b 2a -0.05159106
|
|
22 2ab0 a 2b -0.05159106
|
|
|
|
Energy: -278.67758407
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 49.57 10.61 38.83 0.01
|
|
REAL TIME * 57.83 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 55260 conf 245556 CSFs
|
|
N-2 el internal: 39753 conf 295686 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.80 sec, npass= 1 Memory used: 5.58 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.86656728
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 245556
|
|
|
|
Number of internal configurations: 16822
|
|
Number of singly external configurations: 19623142
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23862040
|
|
Total number of uncontracted configurations: 4005119812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79339467
|
|
Zeroth-order valence energy: -22.46122602
|
|
Zeroth-order total energy: -146.14689413
|
|
First-order energy: -132.71967315
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06976020 -0.02092806 -278.88749534 -0.02092806 -0.90405959 0.70D-01 0.17D+00 12.86
|
|
2 1 1 1.23700284 -0.97522599 -279.84179326 -0.95429793 0.00099708 0.34D-03 0.19D-03 44.60
|
|
3 1 1 1.23703000 -0.97657658 -279.84314385 -0.00135059 -0.00116286 0.83D-05 0.89D-06 77.20
|
|
4 1 1 1.23712785 -0.97662590 -279.84319317 -0.00004932 0.00000598 0.24D-06 0.27D-07 112.32
|
|
5 1 1 1.23713894 -0.97662977 -279.84319705 -0.00000388 -0.00001891 0.10D-07 0.70D-09 145.48
|
|
6 1 1 1.23713994 -0.97663009 -279.84319737 -0.00000032 0.00000002 0.55D-09 0.30D-10 182.02
|
|
7 1 1 1.23714034 -0.97663021 -279.84319749 -0.00000012 -0.00000054 0.35D-10 0.14D-11 218.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23714034 -0.90548811 -279.77205538
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00382258 0.00172357
|
|
Space S -0.17898391 0.06949267
|
|
Space P -0.72268162 0.16592411
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.9% 5.5%
|
|
P 0.1% 81.2% 0.5%
|
|
|
|
Initialization: 3.2%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 218.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00172357 gnorms= 0.06949267 gnormp= 0.16592411 gnorm= 1.23714034
|
|
ecorri= -0.00382258 ecorrs= -0.17898391 ecorrp= -0.72268162 ecorr= -0.97663021
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9260205
|
|
22222222//022222\\ 0.1633551
|
|
2222222220022222/\ 0.1624470
|
|
222222222002222202 -0.1352096
|
|
222222220202222220 -0.1302098
|
|
2222222/20/22222\\ 0.1121883
|
|
2222222/\/\2222220 0.1014901
|
|
22222222/\022222/\ -0.0618068
|
|
|
|
|
|
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 0.00172357 -0.00382258 0.96838438
|
|
Singles 0.06949267 -0.17898390 -0.38609252
|
|
Pairs 0.16592411 -0.72268161 -1.55892207
|
|
Total 1.23714034 -0.90548809 -0.97663021
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.86656728
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.13237055
|
|
One electron energy -797.08479658
|
|
Two electron energy 305.13387253
|
|
Virial quotient -1.00254656
|
|
Correlation energy -0.97663021
|
|
!RSPT2 STATE 1.1 Energy -279.843197487752
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.01832026
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.04656241
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.665602223353
|
|
|
|
Correlation energy -0.98851838
|
|
!RSPT3 STATE 1.1 Energy -279.855085656542
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 806.99 757.41 10.61 38.83 0.01
|
|
REAL TIME * 823.75 SEC
|
|
DISK USED * 7.44 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 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 382 conf 620 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 54486 conf 244404 CSFs
|
|
N-2 el internal: 36435 conf 292625 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67758407
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 244404
|
|
|
|
Number of internal configurations: 16570
|
|
Number of singly external configurations: 19518049
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23756695
|
|
Total number of uncontracted configurations: 3964363539
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79339467
|
|
Zeroth-order valence energy: -21.78308568
|
|
Zeroth-order total energy: -145.46875379
|
|
First-order energy: -133.20883028
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.68 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.08708144 -0.02612443 -278.70370850 -0.02612443 -0.92487128 0.87D-01 0.17D+00 5.00
|
|
2 1 1 1.25746783 -1.00284007 -279.68042414 -0.97671564 0.00098409 0.47D-03 0.19D-03 35.71
|
|
3 1 1 1.25762607 -1.00437983 -279.68196390 -0.00153975 -0.00130046 0.13D-04 0.96D-06 68.90
|
|
4 1 1 1.25772837 -1.00443629 -279.68202036 -0.00005646 0.00001448 0.52D-06 0.35D-07 101.90
|
|
5 1 1 1.25775125 -1.00444403 -279.68202810 -0.00000773 -0.00002511 0.35D-07 0.10D-08 136.32
|
|
6 1 1 1.25775196 -1.00444429 -279.68202836 -0.00000026 0.00000065 0.30D-08 0.55D-10 172.85
|
|
7 1 1 1.25775303 -1.00444461 -279.68202868 -0.00000032 -0.00000090 0.41D-09 0.31D-11 206.29
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.25775303 -0.92711870 -279.60470277
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00450112 0.00295298
|
|
Space S -0.20230738 0.08714782
|
|
Space P -0.72031020 0.16765222
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 6.8% 5.8%
|
|
P 0.1% 84.1% 0.5%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 206.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00295298 gnorms= 0.08714782 gnormp= 0.16765222 gnorm= 1.25775303
|
|
ecorri= -0.00450112 ecorrs= -0.20230738 ecorrp= -0.72031020 ecorr= -1.00444461
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.8981584
|
|
222222/22/022222\\ -0.1719750
|
|
222222222002222/\2 0.1686956
|
|
222222/220/22222\\ 0.1189218
|
|
222222220202222/2\ -0.1119558
|
|
2222222/\/\2222/2\ 0.1045943
|
|
22222222//02222\2\ 0.1017813
|
|
22222222/0/2222\2\ 0.1001449
|
|
222222/220\2222220 -0.0964368
|
|
222222/22\02222220 0.0791579
|
|
2222222/2/02222\2\ 0.0741661
|
|
2222222/20/2222\2\ 0.0617212
|
|
222222/2\002222222 -0.0610957
|
|
22222222//02222\\2 0.0548985
|
|
222222222/\2222/\0 0.0527457
|
|
222222220022222/2\ -0.0514780
|
|
222222/22\022222/\ 0.0501084
|
|
|
|
|
|
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 0.00295298 -0.00450112 0.99469154
|
|
Singles 0.08714782 -0.20230739 -0.43836148
|
|
Pairs 0.16765222 -0.72031019 -1.56077467
|
|
Total 1.25775303 -0.92711870 -1.00444461
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67758407
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.26597189
|
|
One electron energy -796.91267125
|
|
Two electron energy 305.12291602
|
|
Virial quotient -1.00148982
|
|
Correlation energy -1.00444461
|
|
!RSPT2 STATE 1.2 Energy -279.682028677363
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.64664043
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.64348839
|
|
|
|
!RSPT expec <1.2|H|1.2> -279.471373687956
|
|
|
|
Correlation energy -0.99839131
|
|
!RSPT3 STATE 1.2 Energy -279.675975383224
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 1550.86 743.87 757.41 10.61 38.83 0.01
|
|
REAL TIME * 1575.03 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 55260 conf 245556 CSFs
|
|
N-2 el internal: 39753 conf 295686 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.86656728
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 245556
|
|
|
|
Number of internal configurations: 16822
|
|
Number of singly external configurations: 19623142
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23862040
|
|
Total number of uncontracted configurations: 4005119812
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79339467
|
|
Zeroth-order valence energy: -15.08762045
|
|
Zeroth-order total energy: -138.77328856
|
|
First-order energy: -140.09327872
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.91 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06534490 -0.01960347 -278.88617075 -0.01960347 -0.89815711 0.65D-01 0.17D+00 5.74
|
|
2 1 1 1.23196584 -0.96804756 -279.83461484 -0.94844409 0.00081671 0.28D-03 0.17D-03 41.03
|
|
3 1 1 1.23194224 -0.96927811 -279.83584539 -0.00123055 -0.00106840 0.65D-05 0.75D-06 76.72
|
|
4 1 1 1.23203437 -0.96932282 -279.83589009 -0.00004471 0.00000148 0.16D-06 0.22D-07 111.07
|
|
5 1 1 1.23204329 -0.96932592 -279.83589320 -0.00000311 -0.00001608 0.60D-08 0.52D-09 145.31
|
|
6 1 1 1.23204422 -0.96932621 -279.83589349 -0.00000029 -0.00000016 0.25D-09 0.20D-10 180.76
|
|
7 1 1 1.23204453 -0.96932630 -279.83589358 -0.00000009 -0.00000041 0.13D-10 0.80D-12 215.06
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23204453 -0.89971295 -279.76628022
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00372042 0.00162076
|
|
Space S -0.17459242 0.06531529
|
|
Space P -0.72140010 0.16510848
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.2%
|
|
S 6.6% 5.6%
|
|
P 0.2% 84.3% 0.5%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 215.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00162076 gnorms= 0.06531529 gnormp= 0.16510848 gnorm= 1.23204453
|
|
ecorri= -0.00372042 ecorrs= -0.17459242 ecorrp= -0.72140010 ecorr= -0.96932630
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9260205
|
|
22222222//022222\\ 0.1633551
|
|
2222222220022222/\ 0.1624470
|
|
222222222002222202 -0.1352096
|
|
222222220202222220 -0.1302098
|
|
2222222/20/22222\\ 0.1121883
|
|
2222222/\/\2222220 0.1014901
|
|
22222222/\022222/\ -0.0618068
|
|
|
|
|
|
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 0.00162076 -0.00372042 0.96130972
|
|
Singles 0.06531529 -0.17459241 -0.37620225
|
|
Pairs 0.16510848 -0.72140010 -1.55443377
|
|
Total 1.23204453 -0.89971293 -0.96932630
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.86656728
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.13827880
|
|
One electron energy -797.09592424
|
|
Two electron energy 305.15230410
|
|
Virial quotient -1.00249917
|
|
Correlation energy -0.96932630
|
|
!RSPT2 STATE 1.1 Energy -279.835893582521
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00950536
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.02415864
|
|
|
|
!RSPT expec <1.1|H|1.1> -279.668891074570
|
|
|
|
Correlation energy -0.98849865
|
|
!RSPT3 STATE 1.1 Energy -279.855065927271
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2307.70 756.84 743.87 757.41 10.61 38.83 0.01
|
|
REAL TIME * 2339.31 SEC
|
|
DISK USED * 7.44 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 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 382 conf 620 CSFs
|
|
N elec internal: 28122 conf 66510 CSFs
|
|
N-1 el internal: 54486 conf 244404 CSFs
|
|
N-2 el internal: 36435 conf 292625 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 9 ( 5 0 4 0 )
|
|
Number of active orbitals: 9 ( 2 4 1 2 )
|
|
Number of external orbitals: 321 ( 114 62 96 49 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -278.67758407
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 244404
|
|
|
|
Number of internal configurations: 16570
|
|
Number of singly external configurations: 19518049
|
|
Number of doubly external configurations: 4222076
|
|
Total number of contracted configurations: 23756695
|
|
Total number of uncontracted configurations: 3964363539
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D+00 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 212.10772655
|
|
Core energy: -335.79339467
|
|
Zeroth-order valence energy: -14.66065089
|
|
Zeroth-order total energy: -138.34631900
|
|
First-order energy: -140.33126507
|
|
|
|
Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.95 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07457055 -0.02237117 -278.69995523 -0.02237117 -0.90878623 0.75D-01 0.17D+00 6.24
|
|
2 1 1 1.24153050 -0.98184117 -279.65942524 -0.95947001 0.00084426 0.33D-03 0.16D-03 40.86
|
|
3 1 1 1.24141789 -0.98307293 -279.66065700 -0.00123176 -0.00109874 0.78D-05 0.72D-06 72.18
|
|
4 1 1 1.24150849 -0.98311890 -279.66070297 -0.00004597 0.00000881 0.23D-06 0.23D-07 105.63
|
|
5 1 1 1.24152090 -0.98312315 -279.66070722 -0.00000425 -0.00001818 0.10D-07 0.58D-09 141.76
|
|
6 1 1 1.24152160 -0.98312337 -279.66070744 -0.00000023 0.00000028 0.54D-09 0.24D-10 176.46
|
|
7 1 1 1.24152204 -0.98312350 -279.66070757 -0.00000013 -0.00000053 0.37D-10 0.98D-12 212.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24152204 -0.91066689 -279.58825096
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00401034 0.00219350
|
|
Space S -0.19106780 0.07466654
|
|
Space P -0.71558875 0.16466200
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 6.6% 5.5%
|
|
P 0.2% 84.2% 0.5%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 212.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00219350 gnorms= 0.07466654 gnormp= 0.16466200 gnorm= 1.24152204
|
|
ecorri= -0.00401034 ecorrs= -0.19106780 ecorrp= -0.71558875 ecorr= -0.98312350
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222/2\ 0.8981584
|
|
222222/22/022222\\ -0.1719750
|
|
222222222002222/\2 0.1686956
|
|
222222/220/22222\\ 0.1189218
|
|
222222220202222/2\ -0.1119558
|
|
2222222/\/\2222/2\ 0.1045943
|
|
22222222//02222\2\ 0.1017813
|
|
22222222/0/2222\2\ 0.1001449
|
|
222222/220\2222220 -0.0964368
|
|
222222/22\02222220 0.0791579
|
|
2222222/2/02222\2\ 0.0741661
|
|
2222222/20/2222\2\ 0.0617212
|
|
222222/2\002222222 -0.0610957
|
|
22222222//02222\\2 0.0548985
|
|
222222222/\2222/\0 0.0527457
|
|
222222220022222/2\ -0.0514780
|
|
222222/22\022222/\ 0.0501084
|
|
|
|
|
|
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 0.00219350 -0.00401034 0.97446466
|
|
Singles 0.07466654 -0.19106780 -0.41253996
|
|
Pairs 0.16466200 -0.71558875 -1.54504820
|
|
Total 1.24152204 -0.91066689 -0.98312350
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -278.67758407
|
|
Nuclear energy 212.10772655
|
|
Kinetic energy 279.25815094
|
|
One electron energy -796.94089515
|
|
Two electron energy 305.17246102
|
|
Virial quotient -1.00144152
|
|
Correlation energy -0.98312350
|
|
!RSPT2 STATE 1.2 Energy -279.660707573218
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.65361428
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.66121297
|
|
|
|
!RSPT expec <1.2|H|1.2> -279.481099948440
|
|
|
|
Correlation energy -0.99758268
|
|
!RSPT3 STATE 1.2 Energy -279.675166752937
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 3053.09 745.38 756.84 743.87 757.41 10.61 38.83 0.01
|
|
REAL TIME * 3092.01 SEC
|
|
DISK USED * 7.44 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -279.675166752937
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-279.67516675 -279.85506593 -279.67597538 -279.85508566 -278.67758407
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|