1689 lines
72 KiB
Plaintext
1689 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1195108/molpro.FfUg00YyA7/
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Global scratch directory : /state/partition1/1195108/molpro.FfUg00YyA7/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195108/molpro.FfUg00YyA7/
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id : irsamc
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Nodes nprocs
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compute-14-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrrole, CASPT3(6,7)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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memory,2000,m
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file,2,pyrr_sa3cas7_avtz_a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,3,6,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,4,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,4,0}
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{RS3,shift=0.3
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wf,36,4,0
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state,1,2}
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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,36,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyrrole, CASPT3(6,7)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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64 bit serial version DATE: 12-Jan-22 TIME: 23:22:43
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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 pyrr_sa3cas7_avtz_a2.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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = 0.80318069 -3.46103348 3.04403382
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.77875663
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_HOMO = 1.40000000
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_EHOMO = -0.29290281
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_LUMO = 10.10000000
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_ELUMO = 0.17903199
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_ENERGY(1:3) = -208.91992163 -208.76719707 -208.74031131
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.27557595
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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 = 15-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRROLE/molpro.xml
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_PGROUP = C2v
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_TIME = 16:43:33
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 1.54893131 1.54893131 1.54893131
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -0.03180038 -0.03180038 -0.03180038
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 3.24154903
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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 * 0.11 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 31.72 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 2.119246340 0.626765690
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2 C 6.00 0.000000000 -2.119246340 0.626765690
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3 C 6.00 0.000000000 1.345688620 -1.855069080
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4 C 6.00 0.000000000 -1.345688620 -1.855069080
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5 N 7.00 0.000000000 0.000000000 2.109343910
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6 H 1.00 0.000000000 0.000000000 4.002573550
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7 H 1.00 0.000000000 3.976484100 1.448302010
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8 H 1.00 0.000000000 -3.976484100 1.448302010
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9 H 1.00 0.000000000 2.567265590 -3.478372320
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10 H 1.00 0.000000000 -2.567265590 -3.478372320
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Bond lengths in Bohr (Angstrom)
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1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135
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( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255)
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2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640
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( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981)
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Bond angles
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1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147
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2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997
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3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374
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4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 470
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NUMBER OF SYMMETRY AOS: 415
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NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 )
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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: 25 ( 11A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.27557595
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Eigenvalues of metric
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1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03
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2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01
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3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03
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4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-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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2605.711 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.64 SEC, REAL TIME: 11.47 SEC
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SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 6.55 SEC
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FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 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 2236.16 500 700 610 900 950 970 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 * 37.23 37.11 0.01
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REAL TIME * 43.96 SEC
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DISK USED * 7.54 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: 7 ( 2 3 0 2 )
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Number of external orbitals: 323 ( 111 59 102 51 )
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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: 142 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4
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Number of states: 2
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Number of CSFs: 112 (296 determinants, 1225 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: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2130 ( 18 closed/active, 1611 closed/virtual, 0 active/active, 501 active/virtual )
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Total number of variables: 3043
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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 8 8 0 -208.80914334 -208.80914334 -0.00000000 0.00000038 0.00000000 0.00000000 0.16E-05 5.87
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-09)
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Final energy: -208.80914334
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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 0.99934
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2.1 2.00000 0.00000 1 1 s 1.00057
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3.1 2.00000 0.00000 3 1 s 1.00072
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4.1 2.00000 0.00000 1 2 s 0.48936 3 2 s 0.25421 3 4 s -0.41897 5 2 s 0.69445
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5.1 2.00000 0.00000 1 1 pz -0.30241 3 2 s 0.72584 5 2 s -0.42500 6 1 s -0.28990
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6.1 2.00000 0.00000 1 2 s 0.43669 3 2 s -0.41305 3 1 pz 0.32823 5 1 pz -0.46296
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6 1 s -0.51081 9 1 s -0.33930
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7.1 2.00000 0.00000 1 2 s 0.37992 1 1 py 0.53837 3 1 py 0.29384 5 1 pz 0.29866
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7 1 s 0.62961 7 3 s -0.29074
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8.1 2.00000 0.00000 1 1 pz -0.46328 3 1 pz 0.58904 5 1 pz 0.44222 6 1 s 0.42660
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9 1 s -0.51952
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9.1 2.00000 0.00000 1 1 pz -0.37928 3 1 py 0.81406 7 1 s -0.40598 9 1 s 0.40121
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10.1 1.00000 0.00000 1 4 s -0.84247 1 5 s -1.42735 1 3 py -0.41872 3 4 s -0.47554
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3 5 s -0.77672 3 3 pz 0.36008 3 4 pz 0.39204 3 4 py -0.33506
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6 4 s 0.55099 7 3 s 1.05806 7 4 s 0.81121 9 3 s 0.86237
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9 4 s 0.96009
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11.1 1.00000 0.00000 1 4 s -0.65684 1 5 s -1.83734 1 3 pz 0.47365 1 4 pz 0.35656
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3 5 s 0.59930 3 3 pz 0.71797 3 4 pz 1.17768 3 4 py -0.44248
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5 5 s -0.42750 5 4 pz 0.54480 6 4 s -1.82834 7 3 s 0.39662
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7 4 s 0.25943 9 3 s 0.95814 9 4 s 2.00271
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1.2 1.00000 0.00000 1 1 px 0.48230 5 1 px 0.63529
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2.2 1.00000 0.00000 3 1 px 0.73157 5 1 px -0.45908
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3.2 1.00000 0.00000 1 1 px 0.89421 3 1 px -0.44651 5 1 px -0.72117
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1.3 2.00000 0.00000 1 1 s 1.00086
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2.3 2.00000 0.00000 3 1 s 1.00032
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3.3 2.00000 0.00000 1 2 s 0.79427 3 2 s 0.40060 5 1 py 0.30209 7 1 s 0.31111
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7 3 s -0.26519
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4.3 2.00000 0.00000 1 4 s 0.40120 1 1 pz 0.49962 3 2 s -0.57595 3 1 py -0.26283
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5 1 py 0.40321 9 1 s -0.42915 9 3 s 0.31588
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5.3 2.00000 0.00000 1 4 s 0.27065 1 1 py 0.70091 5 1 py -0.45875 7 1 s 0.70975
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7 3 s -0.45625
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6.3 2.00000 0.00000 1 1 pz -0.50153 3 4 s -0.32506 3 5 s -0.34326 3 1 pz 0.65125
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9 1 s -0.68681 9 3 s 0.39056
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1.4 1.00000 0.00000 1 1 px 0.79018 3 1 px 0.42565
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2.4 1.00000 0.00000 1 1 px -0.60530 3 1 px 1.07555
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CI Coefficients of symmetry 1
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=============================
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00 220 20 0.96471993
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00 222 00 -0.12085212
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00 200 22 -0.08799881
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00 2ab ba -0.07366155
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00 2ba ab -0.07366155
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00 220 02 -0.07153309
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00 202 20 -0.05988709
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00 022 20 -0.05488356
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00 2ba ba 0.05372234
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00 2ab ab 0.05372234
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Energy: -208.91992166
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CI Coefficients of symmetry 4
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=============================
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0b 220 a0 -0.24499603 0.63026682
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0a 220 b0 0.24499603 -0.63026682
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a0 220 b0 -0.62946463 -0.24964248
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b0 220 a0 0.62946463 0.24964248
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a0 200 2b -0.08414020 -0.02994894
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b0 200 2a 0.08414020 0.02994894
|
|
0a 200 2b 0.03499140 -0.08294500
|
|
0b 200 2a -0.03499140 0.08294500
|
|
a0 b2b a0 0.07575421 0.02656922
|
|
b0 a2a b0 0.07575421 0.02656922
|
|
0a b2b a0 -0.03214384 0.07488577
|
|
0b a2a b0 -0.03214384 0.07488577
|
|
a0 200 b2 0.07069347 0.02449825
|
|
b0 200 a2 -0.07069347 -0.02449825
|
|
0b 200 a2 0.02980941 -0.06857232
|
|
0a 200 b2 -0.02980941 0.06857232
|
|
a0 022 b0 0.05172146 0.01548953
|
|
b0 022 a0 -0.05172146 -0.01548953
|
|
|
|
Energy: -208.76719705 -208.74031130
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -208.919921659402
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.39692775
|
|
One electron energy -603.02981291
|
|
Two electron energy 232.83431530
|
|
Virial ratio 1.99772200
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.80317979
|
|
Dipole moment /Debye 0.00000000 0.00000000 2.04134568
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -208.767197052757
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.28790958
|
|
One electron energy -596.38670794
|
|
Two electron energy 226.34393493
|
|
Virial ratio 2.00230108
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.46103362
|
|
Dipole moment /Debye 0.00000000 0.00000000 -8.79649383
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -208.740311296722
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.27253315
|
|
One electron energy -595.81590030
|
|
Two electron energy 225.80001305
|
|
Virial ratio 2.00224599
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 3.04403783
|
|
Dipole moment /Debye 0.00000000 0.00000000 7.73666568
|
|
|
|
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> 0.803179786395 au = 2.041345681507 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -3.461033621432 au = -8.796493831559 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> 3.044037833435 au = 7.736665676701 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.67883 5 1 s 0.99934
|
|
2.1 2.00000 -11.33763 1 1 s 1.00057
|
|
3.1 2.00000 -11.27911 3 1 s 1.00072
|
|
4.1 2.00000 -1.37024 1 2 s 0.48936 3 2 s 0.25421 3 4 s -0.41897 5 2 s 0.69445
|
|
5.1 2.00000 -1.11453 1 1 pz -0.30241 3 2 s 0.72584 5 2 s -0.42500 6 1 s -0.28990
|
|
6.1 2.00000 -0.85945 1 2 s 0.43669 3 2 s -0.41305 3 1 pz 0.32823 5 1 pz -0.46296
|
|
6 1 s -0.51081 9 1 s -0.33930
|
|
7.1 2.00000 -0.81071 1 2 s 0.37992 1 1 py 0.53837 3 1 py 0.29384 5 1 pz 0.29866
|
|
7 1 s 0.62961 7 3 s -0.29074
|
|
8.1 2.00000 -0.66170 1 1 pz -0.46328 3 1 pz 0.58904 5 1 pz 0.44221 6 1 s 0.42660
|
|
9 1 s -0.51952
|
|
9.1 2.00000 -0.59822 1 1 pz -0.37928 3 1 py 0.81406 7 1 s -0.40598 9 1 s 0.40121
|
|
10.1 0.33355 0.00380 1 4 s -0.76818 1 5 s -1.22477 1 3 py -0.39396 1 4 pz -0.25779
|
|
3 4 s -0.48331 3 5 s -0.83582 3 3 pz 0.28203 3 4 pz 0.26513
|
|
3 4 py -0.28632 6 4 s 0.74149 7 3 s 1.01011 7 4 s 0.77917
|
|
9 3 s 0.75606 9 4 s 0.74263
|
|
11.1 0.33312 0.02073 1 4 s -0.74236 1 5 s -1.97815 1 3 pz 0.45909 1 3 py -0.25474
|
|
1 4 pz 0.33113 3 5 s 0.51368 3 3 pz 0.75206 3 4 pz 1.21257
|
|
3 4 py -0.47547 5 5 s -0.40556 5 4 pz 0.54074 6 4 s -1.75971
|
|
7 3 s 0.50643 7 4 s 0.34387 9 3 s 1.04407 9 4 s 2.09311
|
|
1.2 1.96211 -0.62279 1 1 px 0.47497 3 1 px 0.30015 5 1 px 0.61036
|
|
2.2 1.92708 -0.40035 3 1 px 0.70536 5 1 px -0.51488
|
|
3.2 0.06712 0.17445 1 1 px 0.90024 3 1 px -0.45264 5 1 px -0.70484
|
|
1.3 2.00000 -11.33766 1 1 s 1.00086
|
|
2.3 2.00000 -11.27804 3 1 s 1.00032
|
|
3.3 2.00000 -1.05386 1 2 s 0.79427 3 2 s 0.40060 5 1 py 0.30209 7 1 s 0.31111
|
|
7 3 s -0.26519
|
|
4.3 2.00000 -0.84048 1 4 s 0.40120 1 1 pz 0.49962 3 2 s -0.57595 3 1 py -0.26283
|
|
5 1 py 0.40321 9 1 s -0.42915 9 3 s 0.31588
|
|
5.3 2.00000 -0.65722 1 4 s 0.27065 1 1 py 0.70091 5 1 py -0.45875 7 1 s 0.70975
|
|
7 3 s -0.45625
|
|
6.3 2.00000 -0.61829 1 1 pz -0.50153 3 4 s -0.32506 3 5 s -0.34326 3 1 pz 0.65125
|
|
9 1 s -0.68681 9 3 s 0.39056
|
|
1.4 1.31567 -0.27557 1 1 px 0.77802 3 1 px 0.44692
|
|
2.4 0.06134 0.23289 1 1 px -0.62086 3 1 px 1.06689
|
|
|
|
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
|
|
=============================
|
|
|
|
00 220 20 0.96726106
|
|
00 222 00 -0.12085212
|
|
00 200 22 -0.08356246
|
|
00 220 02 -0.07295117
|
|
00 2ba ab -0.06988066
|
|
00 2ab ba -0.06988066
|
|
00 202 20 -0.06452015
|
|
00 2ba ba 0.05318434
|
|
00 2ab ab 0.05318434
|
|
00 022 20 -0.05143702
|
|
|
|
Energy: -208.91992166
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
0a 220 b0 0.17599826 -0.65162841
|
|
0b 220 a0 -0.17599826 0.65162841
|
|
a0 220 b0 -0.64997028 -0.18159455
|
|
b0 220 a0 0.64997028 0.18159455
|
|
a0 200 2b -0.08665015 -0.02063927
|
|
b0 200 2a 0.08665015 0.02063927
|
|
0a 200 2b 0.02579480 -0.08477447
|
|
0b 200 2a -0.02579480 0.08477447
|
|
b0 a2a b0 0.07698910 0.01873006
|
|
a0 b2b a0 0.07698910 0.01873006
|
|
0a b2b a0 -0.02303344 0.07611777
|
|
0b a2a b0 -0.02303344 0.07611777
|
|
a0 200 b2 0.06823364 0.01567126
|
|
b0 200 a2 -0.06823364 -0.01567126
|
|
0a 200 b2 -0.02072914 0.06555141
|
|
0b 200 a2 0.02072914 -0.06555141
|
|
b0 b2a a0 -0.05729113 -0.00734311
|
|
a0 a2b b0 -0.05729113 -0.00734311
|
|
0b 220 0a 0.00158745 -0.05565904
|
|
0a 220 0b -0.00158745 0.05565904
|
|
0a a2b b0 0.02218064 -0.05367567
|
|
0b b2a a0 0.02218064 -0.05367567
|
|
0b 202 a0 0.01139427 -0.05340145
|
|
0a 202 b0 -0.01139427 0.05340145
|
|
|
|
Energy: -208.76719705 -208.74031130
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2326.17 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 47.51 10.28 37.11 0.01
|
|
REAL TIME * 55.07 SEC
|
|
DISK USED * 7.54 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 109 conf 142 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 21051 conf 84230 CSFs
|
|
N-2 el internal: 8296 conf 45606 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 323 ( 111 59 102 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.34 sec, npass= 1 Memory used: 5.10 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.91992166
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 84230
|
|
|
|
Number of internal configurations: 15828
|
|
Number of singly external configurations: 6162798
|
|
Number of doubly external configurations: 3837515
|
|
Total number of contracted configurations: 10016141
|
|
Total number of uncontracted configurations: 644259432
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.28D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70930039
|
|
Zeroth-order valence energy: -16.88829850
|
|
Zeroth-order total energy: -107.32202294
|
|
First-order energy: -101.59789872
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8086688 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937631 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 1.06706546 -0.02011964 -208.94004130 -0.02011964 -0.78619169 0.67D-01 0.16D+00 8.01
|
|
2 1 1 1.22085554 -0.82190637 -209.74182803 -0.80178673 0.00712020 0.10D-02 0.88D-03 15.44
|
|
3 1 1 1.20759833 -0.82125571 -209.74117736 0.00065067 -0.00169987 0.28D-04 0.16D-04 22.87
|
|
4 1 1 1.20869462 -0.82164531 -209.74156697 -0.00038961 0.00021345 0.98D-06 0.48D-06 30.30
|
|
5 1 1 1.20857160 -0.82161009 -209.74153175 0.00003522 -0.00003489 0.34D-07 0.17D-07 37.74
|
|
6 1 1 1.20859139 -0.82161611 -209.74153777 -0.00000602 0.00000555 0.13D-08 0.60D-09 45.18
|
|
7 1 1 1.20858809 -0.82161510 -209.74153676 0.00000101 -0.00000096 0.48D-10 0.22D-10 52.61
|
|
8 1 1 1.20858869 -0.82161529 -209.74153695 -0.00000018 0.00000017 0.19D-11 0.85D-12 60.05
|
|
9 1 1 1.20858858 -0.82161525 -209.74153691 0.00000003 -0.00000003 0.72D-13 0.32D-13 67.50
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.20858858 -0.75903868 -209.67896034
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00335419 0.00168230
|
|
Space S -0.14001484 0.05823165
|
|
Space P -0.61566965 0.14867463
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 10.2% 6.4%
|
|
P 0.1% 68.7% 1.7%
|
|
|
|
Initialization: 7.7%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 67.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00168230 gnorms= 0.05823165 gnormp= 0.14867463 gnorm= 1.20858858
|
|
ecorri= -0.00335419 ecorrs= -0.14001484 ecorrp= -0.61566965 ecorr= -0.82161525
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9672611
|
|
222222002/\2222/\ 0.1230650
|
|
22222200222222200 -0.1208521
|
|
22222200200222222 -0.0835624
|
|
22222200/2/2222\\ 0.0787110
|
|
22222200220222202 -0.0729511
|
|
22222200202222220 -0.0645203
|
|
22222200022222220 -0.0514370
|
|
|
|
|
|
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 0.00168230 -0.00335419 0.81435383
|
|
Singles 0.05823165 -0.14001484 -0.30311586
|
|
Pairs 0.14867463 -0.61566965 -1.33285323
|
|
Total 1.20858858 -0.75903869 -0.82161525
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.91992166
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.41296078
|
|
One electron energy -601.48986156
|
|
Two electron energy 230.47274870
|
|
Virial quotient -1.00156903
|
|
Correlation energy -0.82161525
|
|
!RSPT2 STATE 1.1 Energy -209.741536913038
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78076826
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.98438500
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.614164000805
|
|
|
|
Correlation energy -0.83905338
|
|
!RSPT3 STATE 1.1 Energy -209.758975043969
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2326.17 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 281.66 234.15 10.28 37.11 0.01
|
|
REAL TIME * 293.43 SEC
|
|
DISK USED * 7.54 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: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 76 conf 112 CSFs
|
|
N elec internal: 22272 conf 59190 CSFs
|
|
N-1 el internal: 17686 conf 77640 CSFs
|
|
N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 323 ( 111 59 102 51 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -208.76719705
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 77640
|
|
|
|
Number of internal configurations: 14844
|
|
Number of singly external configurations: 5671666
|
|
Number of doubly external configurations: 3837515
|
|
Total number of contracted configurations: 9524025
|
|
Total number of uncontracted configurations: 615682930
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70930039
|
|
Zeroth-order valence energy: -20.61542474
|
|
Zeroth-order total energy: -111.04914918
|
|
First-order energy: -97.71804787
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 632614 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 1.05721102 -0.01716331 -208.78436036 -0.01716331 -0.71113221 0.57D-01 0.14D+00 3.20
|
|
2 1 1 1.19788310 -0.78021911 -209.54741617 -0.76305581 -0.00040635 0.10D-03 0.18D-03 10.04
|
|
3 1 1 1.20161331 -0.78207488 -209.54927193 -0.00185577 -0.00043506 0.19D-05 0.41D-06 16.89
|
|
4 1 1 1.20179736 -0.78213418 -209.54933123 -0.00005930 -0.00001089 0.15D-07 0.18D-07 23.75
|
|
5 1 1 1.20180615 -0.78213687 -209.54933393 -0.00000269 -0.00000316 0.88D-09 0.14D-09 30.60
|
|
6 1 1 1.20180701 -0.78213713 -209.54933418 -0.00000025 -0.00000015 0.12D-10 0.13D-10 37.52
|
|
7 1 1 1.20180716 -0.78213717 -209.54933422 -0.00000004 -0.00000004 0.91D-12 0.16D-12 44.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20180716 -0.72159502 -209.48879207
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00436466 0.00216175
|
|
Space S -0.13531196 0.05740735
|
|
Space P -0.58191840 0.14223806
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.1%
|
|
S 10.9% 6.5%
|
|
P 0.2% 72.5% 1.9%
|
|
|
|
Initialization: 0.9%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 44.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00216175 gnorms= 0.05740735 gnormp= 0.14223806 gnorm= 1.20180716
|
|
ecorri= -0.00436466 ecorrs= -0.13531196 ecorrp= -0.58191840 ecorr= -0.78213717
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/02202222\0 0.9191970
|
|
2222220/2202222\0 -0.2488985
|
|
222222/020022222\ 0.1225418
|
|
222222/0/2\2222\0 0.0992310
|
|
222222/0\2/2222\0 0.0966872
|
|
222222/02002222\2 -0.0964971
|
|
222222/02/\2222\0 -0.0754649
|
|
222222/00222222\0 -0.0699310
|
|
222222/02022222\0 -0.0698951
|
|
222222/02/\22220\ 0.0685321
|
|
222222/0\/022222\ 0.0595759
|
|
222222/022022220\ -0.0540415
|
|
2222220/2/\2222\0 0.0527266
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00216175 -0.00436466 0.77267543
|
|
Singles 0.05740735 -0.13531195 -0.29332938
|
|
Pairs 0.14223806 -0.58191838 -1.26148322
|
|
Total 1.20180716 -0.72159500 -0.78213717
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.76719705
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.99658206
|
|
One electron energy -596.54565217
|
|
Two electron energy 225.72074200
|
|
Virial quotient -1.00264479
|
|
Correlation energy -0.78213717
|
|
!RSPT2 STATE 1.4 Energy -209.549334223278
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.34126478
|
|
Dipole moment /Debye 0.00000000 0.00000000 -8.49209175
|
|
|
|
!RSPT expec <1.4|H|1.4> -209.433167588903
|
|
|
|
Correlation energy -0.80036817
|
|
!RSPT3 STATE 1.4 Energy -209.567565219355
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2326.17 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 479.30 197.63 234.15 10.28 37.11 0.01
|
|
REAL TIME * 493.58 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 76 conf 112 CSFs
|
|
N elec internal: 22272 conf 59190 CSFs
|
|
N-1 el internal: 17686 conf 77640 CSFs
|
|
N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 323 ( 111 59 102 51 )
|
|
|
|
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: 10
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -208.74031130
|
|
1 -208.76719705
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 77640
|
|
|
|
Number of internal configurations: 14844
|
|
Number of singly external configurations: 5671666
|
|
Number of doubly external configurations: 3837515
|
|
Total number of contracted configurations: 9524025
|
|
Total number of uncontracted configurations: 615682930
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.19D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70930039
|
|
Zeroth-order valence energy: -21.00981318
|
|
Zeroth-order total energy: -111.44353762
|
|
First-order energy: -97.29677367
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 632614 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.05695608 -0.01708682 -208.75739812 -0.01708682 -0.70763963 0.57D-01 0.14D+00 5.00
|
|
2 1 2 1.19621448 -0.77775377 -209.51806506 -0.76066694 -0.00070230 0.10D-03 0.18D-03 11.85
|
|
3 1 2 1.20052984 -0.77978616 -209.52009746 -0.00203240 -0.00040428 0.17D-05 0.45D-06 18.69
|
|
4 1 2 1.20073718 -0.77985235 -209.52016364 -0.00006618 -0.00001422 0.17D-07 0.17D-07 25.53
|
|
5 1 2 1.20074817 -0.77985570 -209.52016700 -0.00000335 -0.00000288 0.82D-09 0.20D-09 32.36
|
|
6 1 2 1.20074931 -0.77985604 -209.52016733 -0.00000034 -0.00000021 0.17D-10 0.13D-10 39.27
|
|
7 1 2 1.20074949 -0.77985609 -209.52016739 -0.00000005 -0.00000004 0.90D-12 0.25D-12 46.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.20074949 -0.71963124 -209.45994254
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00447860 0.00217654
|
|
Space S -0.13564045 0.05746982
|
|
Space P -0.57951218 0.14110313
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.9%
|
|
S 10.5% 6.2%
|
|
P 0.2% 69.6% 1.8%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 46.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00217654 gnorms= 0.05746982 gnormp= 0.14110313 gnorm= 1.20074949
|
|
ecorri= -0.00447860 ecorrs= -0.13564045 ecorrp= -0.57951218 ecorr= -0.77985609
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220/2202222\0 0.9215417
|
|
222222/02202222\0 0.2568135
|
|
2222220/20022222\ 0.1198889
|
|
2222220/\2/2222\0 0.0985603
|
|
2222220//2\2222\0 0.0929687
|
|
2222220/2002222\2 -0.0927044
|
|
2222220/22022220\ -0.0787141
|
|
2222220/2022222\0 -0.0755206
|
|
2222220/0222222\0 -0.0656603
|
|
2222220/2/\22220\ 0.0649199
|
|
2222220/\/022222\ 0.0579774
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00217654 -0.00447860 0.77014923
|
|
Singles 0.05746982 -0.13564045 -0.29398399
|
|
Pairs 0.14110313 -0.57951216 -1.25602133
|
|
Total 1.20074949 -0.71963121 -0.77985609
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.74031130
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 208.97524682
|
|
One electron energy -596.00046687
|
|
Two electron energy 225.20472354
|
|
Virial quotient -1.00260758
|
|
Correlation energy -0.77985609
|
|
!RSPT2 STATE 2.4 Energy -209.520167385812
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 2.96597863
|
|
Dipole moment /Debye 0.00000000 0.00000000 7.53827196
|
|
|
|
!RSPT expec <2.4|H|2.4> -209.405946839026
|
|
|
|
Correlation energy -0.79926155
|
|
!RSPT3 STATE 2.4 Energy -209.539572843881
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2326.17 500 700 610 900 950 970 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 20.24 500 610 700 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 * 678.97 199.67 197.63 234.15 10.28 37.11 0.01
|
|
REAL TIME * 695.74 SEC
|
|
DISK USED * 7.54 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 109 conf 142 CSFs
|
|
N elec internal: 23922 conf 61740 CSFs
|
|
N-1 el internal: 21051 conf 84230 CSFs
|
|
N-2 el internal: 8296 conf 45606 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 7 ( 2 3 0 2 )
|
|
Number of external orbitals: 323 ( 111 59 102 51 )
|
|
|
|
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 -208.91992166
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03
|
|
Number of N-2 electron functions: 289
|
|
Number of N-1 electron functions: 84230
|
|
|
|
Number of internal configurations: 15828
|
|
Number of singly external configurations: 6162798
|
|
Number of doubly external configurations: 3837515
|
|
Total number of contracted configurations: 10016141
|
|
Total number of uncontracted configurations: 644259432
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.28D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.27557595
|
|
Core energy: -251.70930039
|
|
Zeroth-order valence energy: -10.45039447
|
|
Zeroth-order total energy: -100.88411891
|
|
First-order energy: -108.03580275
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 8086688 words, CPU-Time: 0.17 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 937631 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 1.06059555 -0.01817866 -208.93810032 -0.01817866 -0.78078168 0.61D-01 0.16D+00 3.28
|
|
2 1 1 1.21603082 -0.81662885 -209.73655051 -0.79845018 0.00632691 0.67D-03 0.79D-03 10.73
|
|
3 1 1 1.20289632 -0.81566914 -209.73559080 0.00095971 -0.00146317 0.15D-04 0.11D-04 18.20
|
|
4 1 1 1.20393195 -0.81602369 -209.73594534 -0.00035455 0.00016590 0.37D-06 0.26D-06 25.71
|
|
5 1 1 1.20382810 -0.81599346 -209.73591512 0.00003023 -0.00002491 0.99D-08 0.68D-08 33.23
|
|
6 1 1 1.20384285 -0.81599792 -209.73591958 -0.00000446 0.00000350 0.28D-09 0.19D-09 40.69
|
|
7 1 1 1.20384070 -0.81599727 -209.73591893 0.00000065 -0.00000054 0.86D-11 0.56D-11 48.14
|
|
8 1 1 1.20384105 -0.81599737 -209.73591903 -0.00000010 0.00000008 0.26D-12 0.18D-12 55.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20384105 -0.75484506 -209.67476672
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00324666 0.00154399
|
|
Space S -0.13625123 0.05382615
|
|
Space P -0.61534717 0.14847091
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.1%
|
|
S 10.9% 6.8%
|
|
P 0.1% 73.5% 1.8%
|
|
|
|
Initialization: 0.8%
|
|
Other: 2.0%
|
|
|
|
Total CPU: 55.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00154399 gnorms= 0.05382615 gnormp= 0.14847091 gnorm= 1.20384105
|
|
ecorri= -0.00324666 ecorrs= -0.13625123 ecorrp= -0.61534717 ecorr= -0.81599737
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222200220222220 0.9672611
|
|
222222002/\2222/\ 0.1230650
|
|
22222200222222200 -0.1208521
|
|
22222200200222222 -0.0835624
|
|
22222200/2/2222\\ 0.0787110
|
|
22222200220222202 -0.0729511
|
|
22222200202222220 -0.0645203
|
|
22222200022222220 -0.0514370
|
|
|
|
|
|
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 0.00154399 -0.00324666 0.80897798
|
|
Singles 0.05382615 -0.13625121 -0.29457870
|
|
Pairs 0.14847091 -0.61534716 -1.33039665
|
|
Total 1.20384105 -0.75484503 -0.81599737
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -208.91992166
|
|
Nuclear energy 161.27557595
|
|
Kinetic energy 209.48172448
|
|
One electron energy -601.68938354
|
|
Two electron energy 230.67788856
|
|
Virial quotient -1.00121345
|
|
Correlation energy -0.81599737
|
|
!RSPT2 STATE 1.1 Energy -209.735919031278
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78447959
|
|
Dipole moment /Debye 0.00000000 0.00000000 1.99381764
|
|
|
|
!RSPT expec <1.1|H|1.1> -209.616339961846
|
|
|
|
Correlation energy -0.83837689
|
|
!RSPT3 STATE 1.1 Energy -209.758298552315
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2326.17 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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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 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 902.96 223.99 199.67 197.63 234.15 10.28 37.11 0.01
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REAL TIME * 922.64 SEC
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DISK USED * 7.54 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 4 Singlet
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Number of electrons: 36
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Maximum number of shells: 6
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Maximum number of spin couplings: 42
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Reference space: 76 conf 112 CSFs
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N elec internal: 22272 conf 59190 CSFs
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N-1 el internal: 17686 conf 77640 CSFs
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N-2 el internal: 6179 conf 43644 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 10
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Number of core orbitals: 5 ( 3 0 2 0 )
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Number of closed-shell orbitals: 10 ( 6 0 4 0 )
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Number of active orbitals: 7 ( 2 3 0 2 )
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Number of external orbitals: 323 ( 111 59 102 51 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 10
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -208.76719705
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-03
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Number of N-2 electron functions: 289
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Number of N-1 electron functions: 77640
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Number of internal configurations: 14844
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Number of singly external configurations: 5671666
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Number of doubly external configurations: 3837515
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Total number of contracted configurations: 9524025
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Total number of uncontracted configurations: 615682930
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.19D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 161.27557595
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Core energy: -251.70930039
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Zeroth-order valence energy: -14.44914560
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Zeroth-order total energy: -104.88287004
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First-order energy: -103.88432701
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Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 632614 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.05087820 -0.01526346 -208.78246051 -0.01526346 -0.70275693 0.51D-01 0.14D+00 3.22
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2 1 1 1.18928988 -0.76912107 -209.53631812 -0.75385761 -0.00037563 0.73D-04 0.16D-03 10.11
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3 1 1 1.19290247 -0.77087161 -209.53806866 -0.00175054 -0.00038676 0.10D-05 0.28D-06 17.01
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4 1 1 1.19306588 -0.77092363 -209.53812069 -0.00005202 -0.00000965 0.39D-08 0.65D-08 23.94
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5 1 1 1.19307123 -0.77092527 -209.53812232 -0.00000163 -0.00000233 0.13D-09 0.32D-10 30.82
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6 1 1 1.19307172 -0.77092541 -209.53812246 -0.00000014 -0.00000011 0.87D-12 0.12D-11 37.70
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7 1 1 1.19307176 -0.77092542 -209.53812247 -0.00000001 -0.00000002 0.38D-13 0.92D-14 44.57
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Energies without level shift correction:
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7 1 1 1.19307176 -0.71300389 -209.48020095
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Energy contributions for state 1.4:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00414956 0.00191427
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Space S -0.12966231 0.05111056
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Space P -0.57919202 0.14004694
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 5.2%
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S 10.8% 6.5%
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P 0.2% 72.6% 1.9%
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Initialization: 0.9%
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Other: 2.0%
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Total CPU: 44.6 seconds
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=====================================
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gnormi= 1.00191427 gnorms= 0.05111056 gnormp= 0.14004694 gnorm= 1.19307176
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ecorri= -0.00414956 ecorrs= -0.12966231 ecorrp= -0.57919202 ecorr= -0.77092542
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Reference coefficients greater than 0.0500000
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=============================================
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222222/02202222\0 0.9191970
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2222220/2202222\0 -0.2488985
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222222/020022222\ 0.1225418
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222222/0/2\2222\0 0.0992310
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222222/0\2/2222\0 0.0966872
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222222/02002222\2 -0.0964971
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222222/02/\2222\0 -0.0754649
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222222/00222222\0 -0.0699310
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222222/02022222\0 -0.0698951
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222222/02/\22220\ 0.0685321
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222222/0\/022222\ 0.0595759
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222222/022022220\ -0.0540415
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2222220/2/\2222\0 0.0527266
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RESULTS FOR STATE 1.4
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00191427 -0.00414956 0.76195209
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Singles 0.05111056 -0.12966231 -0.28039109
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Pairs 0.14004694 -0.57919201 -1.25248642
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Total 1.19307176 -0.71300387 -0.77092542
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -208.76719705
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Nuclear energy 161.27557595
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Kinetic energy 208.96014378
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One electron energy -596.46761459
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Two electron energy 225.65391616
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Virial quotient -1.00276598
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Correlation energy -0.77092542
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!RSPT2 STATE 1.4 Energy -209.538122473501
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Properties without orbital relaxation:
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!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.36206414
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Dipole moment /Debye 0.00000000 0.00000000 -8.54495498
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!RSPT expec <1.4|H|1.4> -209.436352551608
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Correlation energy -0.79835053
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!RSPT3 STATE 1.4 Energy -209.565547582788
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2326.17 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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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 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 1101.49 198.53 223.99 199.67 197.63 234.15 10.28 37.11 0.01
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REAL TIME * 1123.75 SEC
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DISK USED * 7.54 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 2
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Number of reference states: 1 Roots: 2
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Reference symmetry: 4 Singlet
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Number of electrons: 36
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Maximum number of shells: 6
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Maximum number of spin couplings: 42
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Reference space: 76 conf 112 CSFs
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N elec internal: 22272 conf 59190 CSFs
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N-1 el internal: 17686 conf 77640 CSFs
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N-2 el internal: 6179 conf 43644 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 10
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Number of core orbitals: 5 ( 3 0 2 0 )
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Number of closed-shell orbitals: 10 ( 6 0 4 0 )
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Number of active orbitals: 7 ( 2 3 0 2 )
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Number of external orbitals: 323 ( 111 59 102 51 )
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 10
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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2 -208.74031130
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1 -208.76719705
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03
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Number of N-2 electron functions: 289
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Number of N-1 electron functions: 77640
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Number of internal configurations: 14844
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Number of singly external configurations: 5671666
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Number of doubly external configurations: 3837515
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Total number of contracted configurations: 9524025
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Total number of uncontracted configurations: 615682930
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.19D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 161.27557595
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Core energy: -251.70930039
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Zeroth-order valence energy: -14.83702199
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Zeroth-order total energy: -105.27074643
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First-order energy: -103.46956486
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Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 632614 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 2 1.05093021 -0.01527906 -208.75559036 -0.01527906 -0.69986004 0.51D-01 0.14D+00 5.03
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2 1 2 1.18805422 -0.76733416 -209.50764546 -0.75205510 -0.00063260 0.73D-04 0.16D-03 11.92
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3 1 2 1.19224905 -0.76926888 -209.50958018 -0.00193472 -0.00036410 0.98D-06 0.31D-06 18.79
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4 1 2 1.19243288 -0.76932702 -209.50963831 -0.00005813 -0.00001210 0.44D-08 0.63D-08 25.71
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5 1 2 1.19244008 -0.76932920 -209.50964050 -0.00000219 -0.00000221 0.13D-09 0.42D-10 32.56
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6 1 2 1.19244068 -0.76932938 -209.50964068 -0.00000018 -0.00000014 0.12D-11 0.14D-11 39.41
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7 1 2 1.19244074 -0.76932939 -209.50964069 -0.00000002 -0.00000002 0.43D-13 0.16D-13 46.26
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Energies without level shift correction:
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7 1 2 1.19244074 -0.71159717 -209.45190847
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Energy contributions for state 1.4:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00428153 0.00195532
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Space S -0.13027846 0.05138310
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Space P -0.57703718 0.13910231
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 8.9%
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S 10.4% 6.2%
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P 0.2% 69.7% 1.9%
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Initialization: 0.9%
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Other: 1.9%
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Total CPU: 46.3 seconds
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=====================================
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gnormi= 1.00195532 gnorms= 0.05138310 gnormp= 0.13910231 gnorm= 1.19244074
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ecorri= -0.00428153 ecorrs= -0.13027846 ecorrp= -0.57703718 ecorr= -0.76932939
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Reference coefficients greater than 0.0500000
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=============================================
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2222220/2202222\0 0.9215417
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222222/02202222\0 0.2568135
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2222220/20022222\ 0.1198889
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2222220/\2/2222\0 0.0985603
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2222220//2\2222\0 0.0929687
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2222220/2002222\2 -0.0927044
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2222220/22022220\ -0.0787141
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2222220/2022222\0 -0.0755206
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2222220/0222222\0 -0.0656603
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2222220/2/\22220\ 0.0649199
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2222220/\/022222\ 0.0579774
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RESULTS FOR STATE 2.4
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00195532 -0.00428153 0.76007157
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Singles 0.05138310 -0.13027846 -0.28169602
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Pairs 0.13910231 -0.57703716 -1.24770495
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Total 1.19244074 -0.71159715 -0.76932939
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -208.74031130
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Nuclear energy 161.27557595
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Kinetic energy 208.93761421
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One electron energy -595.91337309
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Two electron energy 225.12815644
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Virial quotient -1.00273779
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Correlation energy -0.76932939
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!RSPT2 STATE 2.4 Energy -209.509640691465
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Properties without orbital relaxation:
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!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 2.97211285
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Dipole moment /Debye 0.00000000 0.00000000 7.55386258
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!RSPT expec <2.4|H|2.4> -209.408828992544
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Correlation energy -0.79716773
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!RSPT3 STATE 2.4 Energy -209.537479031691
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2326.17 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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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 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 1301.77 200.28 198.53 223.99 199.67 197.63 234.15 10.28 37.11 0.01
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REAL TIME * 1326.53 SEC
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DISK USED * 7.54 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -209.537479031691
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
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-209.53747903 -209.56554758 -209.75829855 -209.53957284 -209.56756522 -209.75897504 -208.74031130
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**********************************************************************************************************************************
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Molpro calculation terminated
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