1719 lines
75 KiB
Plaintext
1719 lines
75 KiB
Plaintext
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Working directory : /state/partition1/1196456/molpro.kLlv2lQI2f/
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Global scratch directory : /state/partition1/1196456/molpro.kLlv2lQI2f/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196456/molpro.kLlv2lQI2f/
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id : irsamc
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Nodes nprocs
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compute-13-1.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,pi*) calcu
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memory,3000,m
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file,2,pyrid_sa3cas10_avtz_3b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,7,7,3
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closed,11,0,7,0
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wf,42,1,0
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wf,42,3,2
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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,42,1,0}
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{RS3,shift=0.3
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wf,42,3,2}
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{RS3,shift=0.3
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wf,42,3,2
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state,1,2}
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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,42,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,2
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*),2B2(pi,
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64 bit serial version DATE: 25-Jan-22 TIME: 22:48:39
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 3000 MW
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Total memory per node: 3000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 3000.0 MW
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Permanent file 2 pyrid_sa3cas10_avtz_3b2.wfu assigned. Implementation=df Size= 20.59 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(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.90424064 -0.80849051 -1.53293817
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:3) = -246.86262442 -246.68528267 -246.60783340
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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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 = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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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) = 1.51142197 1.51142197 1.51142197
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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) = -2.21266632 -2.21266632 -2.21266632
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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 -0.04079950
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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 20.59 500 610 700 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 * 0.17 SEC
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DISK USED * 32.08 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 0.000000000 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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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: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-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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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.95 SEC, REAL TIME: 19.58 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.83 SEC, REAL TIME: 10.21 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 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 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 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 * 59.89 59.75 0.01
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REAL TIME * 70.14 SEC
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DISK USED * 12.15 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: 18 ( 11 0 7 0 )
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Number of active orbitals: 10 ( 0 7 0 3 )
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Number of external orbitals: 363 ( 130 66 112 55 )
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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: 2528 (7232 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3
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Number of states: 2
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Number of CSFs: 3486 (4746 determinants, 9450 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: 2841 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 627 active/virtual )
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Total number of variables: 19565
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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 18 48 0 -246.71858016 -246.71858016 -0.00000000 0.00002831 0.00000001 0.00000006 0.40E-04 9.75
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CONVERGENCE REACHED! Final gradient: 0.00000003 ( 0.34E-07)
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Final energy: -246.71858016
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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 6 1 s 0.99904
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2.1 2.00000 0.00000 4 1 s 0.99926
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3.1 2.00000 0.00000 1 1 s 0.99449
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4.1 2.00000 0.00000 2 1 s 0.99310
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5.1 2.00000 0.00000 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976
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8 3 s 0.38087 10 3 s -0.34521
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6.1 2.00000 0.00000 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151
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7.1 2.00000 0.00000 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304
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4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987
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10 1 s 0.25007
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8.1 2.00000 0.00000 1 1 pz -0.36414 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079
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7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246
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9.1 2.00000 0.00000 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38886
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4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128
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10.1 2.00000 0.00000 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358
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6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351
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11.1 2.00000 0.00000 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967
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10 1 s -0.30163
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1.2 1.00000 0.00000 2 1 px 0.28130 4 1 px 0.52439 6 1 px 0.52150
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2.2 1.00000 0.00000 1 1 px -0.56986 2 1 px -0.48904 6 1 px 0.35992
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3.2 1.00000 0.00000 1 1 px 0.48704 2 1 px -0.30599 4 1 px -0.49690 6 1 px 0.58987
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4.2 1.00000 0.00000 1 1 px -0.59460 2 1 px 0.84429 4 1 px -0.60934 6 1 px 0.46879
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5.2 1.00000 0.00000 1 1 px -0.50322 1 4 px 0.25380 2 3 px 0.27816 4 1 px -0.41110
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6 1 px -0.93536 6 3 px 0.78930 6 4 px 0.34839
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6.2 1.00000 0.00000 1 4 px -0.43013 2 1 px -0.66320 2 3 px 0.40849 2 4 px 0.46833
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4 1 px -0.71685 4 3 px 0.36315 6 1 px 0.48497
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7.2 1.00000 0.00000 1 1 px -0.88694 1 3 px 0.71870 1 4 px 0.47002 2 1 px -0.30407
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2 3 px 0.27073 4 1 px 0.66145 4 3 px -0.50905 6 1 px 0.28528
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1.3 2.00000 0.00000 4 1 s 0.99918
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2.3 2.00000 0.00000 2 1 s 0.99889
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3.3 2.00000 0.00000 2 2 s 0.63419 4 2 s 0.65095
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4.3 2.00000 0.00000 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958
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6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288
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5.3 2.00000 0.00000 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256
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6 1 py -0.42136
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6.3 2.00000 0.00000 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051
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4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172
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7.3 2.00000 0.00000 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808
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8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046
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1.4 1.00000 0.00000 2 1 px 0.62638 4 1 px 0.59373
|
|
2.4 1.00000 0.00000 2 1 px -0.67014 4 1 px 0.73678
|
|
3.4 1.00000 0.00000 2 2 d1+ 0.35150 4 1 px -0.42261 4 3 px 0.45801
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200000 200 0.93875079
|
|
2200000 020 -0.14025927
|
|
2020000 200 -0.11581255
|
|
2bb0000 aa0 0.07259429
|
|
2aa0000 bb0 0.07259429
|
|
2ab0000 ab0 -0.07075008
|
|
2ba0000 ba0 -0.07075008
|
|
0220000 200 -0.06102268
|
|
2220000 000 -0.05487280
|
|
|
|
Energy: -246.86262441
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a0000 a00 0.84009555 -0.42119409
|
|
2a00000 2a0 0.37555190 0.82068492
|
|
220a000 a00 -0.06802315 -0.18728897
|
|
2aba000 a00 -0.12342071 -0.06250941
|
|
aba0000 2a0 -0.11605888 -0.03746472
|
|
a200000 2a0 0.11587870 -0.08879141
|
|
22a0000 0a0 0.03013682 0.10544306
|
|
220a000 0a0 -0.09935327 -0.06649772
|
|
a200000 a20 -0.09849278 -0.01626811
|
|
2aaa000 b00 0.09419931 0.01949643
|
|
2a20000 0a0 -0.02109159 -0.09302452
|
|
aaa0000 2b0 0.08974996 0.04536092
|
|
20a0000 2a0 -0.07943796 -0.06649983
|
|
2a00000 a20 0.01116117 0.07879642
|
|
0a20000 2a0 -0.04000908 -0.07024814
|
|
02a0000 2a0 0.07015685 0.02366204
|
|
20a0000 a20 -0.05958224 0.02758225
|
|
2aab000 a00 0.05558791 0.04068085
|
|
02a0000 a20 -0.05292272 0.02361519
|
|
22000a0 a00 -0.00660037 0.05257537
|
|
baa0000 2a0 0.05098854 0.01010684
|
|
20a2000 a00 -0.05042523 0.02227011
|
|
|
|
Energy: -246.68528272 -246.60783336
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.862624410539
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.63354855
|
|
One electron energy -742.06287585
|
|
Two electron energy 288.67827408
|
|
Virial ratio 2.00092881
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90424060
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.29819982
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -246.685282719481
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.91704390
|
|
One electron energy -741.63977505
|
|
Two electron energy 288.43251497
|
|
Virial ratio 1.99906138
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.80849018
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.05484248
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -246.607833360878
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.91394912
|
|
One electron energy -741.57983776
|
|
Two electron energy 288.45002705
|
|
Virial ratio 1.99876023
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.53293447
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.89607558
|
|
|
|
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> -0.904240599699 au = -2.298199823384 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.808490182689 au = -2.054842478519 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -1.532934465772 au = -3.896075579516 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.54721 6 1 s 0.99904
|
|
2.1 2.00000 -11.25686 4 1 s 0.99926
|
|
3.1 2.00000 -11.25358 1 1 s 0.99449
|
|
4.1 2.00000 -11.24577 2 1 s 0.99310
|
|
5.1 2.00000 -1.25088 2 2 s 0.28419 2 4 s -0.29402 4 2 s 0.54284 6 2 s 0.62976
|
|
8 3 s 0.38087 10 3 s -0.34521
|
|
6.1 2.00000 -1.09062 1 2 s 0.58231 2 2 s 0.58079 6 2 s -0.38151
|
|
7.1 2.00000 -0.85870 1 2 s -0.47519 2 2 s 0.27734 2 1 pz 0.35326 4 2 s 0.40304
|
|
4 1 pz -0.27807 4 1 py 0.25622 6 2 s -0.30672 7 1 s -0.30987
|
|
10 1 s 0.25007
|
|
8.1 2.00000 -0.72096 1 1 pz -0.36413 2 1 py 0.36378 4 1 pz 0.28181 4 1 py 0.32079
|
|
7 1 s 0.37116 8 1 s 0.37025 8 3 s -0.33703 10 1 s 0.42246
|
|
9.1 2.00000 -0.65423 2 2 s 0.31395 2 4 s 0.25956 2 5 s 0.25988 2 1 py 0.38887
|
|
4 2 s -0.32912 4 1 py -0.30656 8 1 s 0.63542 10 1 s -0.49128
|
|
10.1 2.00000 -0.57513 1 4 s -0.25848 1 1 pz 0.54786 2 1 pz -0.32926 4 1 pz 0.31358
|
|
6 1 pz 0.33225 7 1 s -0.58417 7 3 s 0.34968 10 1 s 0.27351
|
|
11.1 2.00000 -0.41129 2 1 pz 0.39711 4 1 pz -0.40043 6 2 s 0.29066 6 1 pz 0.70967
|
|
10 1 s -0.30163
|
|
1.2 1.92236 -0.51676 2 1 px 0.36501 4 1 px 0.48776 6 1 px 0.44243
|
|
2.2 1.63870 -0.34360 1 1 px -0.50954 2 1 px -0.42737 6 1 px 0.44643
|
|
3.2 0.38823 0.06679 1 1 px 0.48284 2 1 px -0.33425 4 1 px -0.36266 6 1 px 0.48676
|
|
4.2 0.06383 0.36437 1 1 px -0.50049 2 1 px 0.90139 4 1 px -0.56856 6 1 px 0.45266
|
|
5.2 0.00701 0.48735 1 1 px -0.79906 1 3 px 0.47907 2 1 px -0.54098 2 3 px 0.57776
|
|
4 1 px -0.57253
|
|
6.2 0.00744 0.54327 1 1 px -0.73822 1 3 px 0.56908 1 4 px 0.57259 2 4 px -0.39248
|
|
4 1 px 0.98256 4 3 px -0.60274
|
|
7.2 0.00841 0.78431 1 4 px 0.33500 2 1 px 0.35651 2 4 px -0.29832 4 3 d1+ 0.26336
|
|
6 1 px -1.14819 6 3 px 0.79010 6 4 px 0.36590
|
|
1.3 2.00000 -11.25687 4 1 s 0.99918
|
|
2.3 2.00000 -11.24587 2 1 s 0.99889
|
|
3.3 2.00000 -1.03136 2 2 s 0.63419 4 2 s 0.65095
|
|
4.3 2.00000 -0.85388 1 1 py -0.30032 2 2 s -0.52006 4 2 s 0.50296 4 1 pz 0.28958
|
|
6 1 py 0.36381 8 1 s -0.33332 8 3 s 0.27306 10 1 s 0.31288
|
|
5.3 2.00000 -0.65887 1 1 py -0.41238 2 1 pz 0.53503 4 1 py 0.34853 4 1 pz -0.48256
|
|
6 1 py -0.42136
|
|
6.3 2.00000 -0.59844 2 4 s 0.31114 2 1 py 0.48364 2 1 pz -0.34128 4 4 s 0.26051
|
|
4 1 py 0.37787 4 1 pz 0.37380 8 1 s 0.55172 10 1 s 0.47172
|
|
7.3 2.00000 -0.51807 1 1 py -0.41198 2 1 py 0.48698 4 1 py -0.49810 6 1 py 0.33808
|
|
8 1 s 0.46599 10 1 s -0.55804 10 3 s 0.31046
|
|
1.4 1.58507 -0.30002 2 1 px 0.62278 4 1 px 0.59649
|
|
2.4 0.37446 0.09478 2 1 px -0.67351 4 1 px 0.72925
|
|
3.4 0.00449 0.81604 2 2 d1+ 0.35099 4 1 px -0.43170 4 3 px 0.45679
|
|
|
|
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
|
|
=============================
|
|
|
|
2200000 200 0.93972719
|
|
2200000 020 -0.14032565
|
|
2020000 200 -0.12608311
|
|
2aa0000 bb0 0.07791541
|
|
2bb0000 aa0 0.07791541
|
|
2ba0000 ba0 -0.07481849
|
|
2ab0000 ab0 -0.07481849
|
|
a20a000 bb0 0.05536313
|
|
b20b000 aa0 0.05536313
|
|
2220000 000 -0.05419938
|
|
baab000 200 -0.05387382
|
|
abba000 200 -0.05387382
|
|
|
|
Energy: -246.86262441
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a0000 a00 0.84092873 -0.40584918
|
|
2a00000 2a0 0.38784099 0.78997670
|
|
a200000 2a0 0.05075191 -0.23054266
|
|
220a000 a00 -0.00518506 -0.22467649
|
|
aba0000 2a0 -0.13425593 -0.05556865
|
|
2aba000 a00 -0.12401307 -0.05263280
|
|
22a0000 0a0 0.03500052 0.11291441
|
|
a200000 a20 -0.09802656 -0.03125188
|
|
2aaa000 b00 0.09605877 0.02406624
|
|
220a000 0a0 -0.09518020 -0.05829240
|
|
2a20000 0a0 -0.02123212 -0.09238235
|
|
aaa0000 2b0 0.08805525 0.03987546
|
|
2a00000 a20 -0.00560596 0.07897629
|
|
baa0000 2a0 0.07391677 0.03109353
|
|
20a0000 2a0 -0.05572974 -0.07143414
|
|
20a0000 a20 -0.06001082 0.03044303
|
|
22000a0 a00 -0.05896342 0.01472582
|
|
2a20000 a00 0.00413932 -0.05611682
|
|
2aab000 a00 0.05553659 0.03490556
|
|
0a20000 2a0 -0.03589326 -0.05382418
|
|
02a0000 a20 -0.05210452 0.01642734
|
|
|
|
Energy: -246.68528272 -246.60783336
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 77.30 17.41 59.75 0.01
|
|
REAL TIME * 88.92 SEC
|
|
DISK USED * 12.15 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1492 conf 2528 CSFs
|
|
N elec internal: 587400 conf 2624490 CSFs
|
|
N-1 el internal: 405372 conf 2751540 CSFs
|
|
N-2 el internal: 134415 conf 1266231 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.57 sec, npass= 1 Memory used: 10.26 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.86262441
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2751540
|
|
|
|
Number of internal configurations: 1230006
|
|
Number of singly external configurations: 175098074
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 184315227
|
|
Total number of uncontracted configurations:22951653352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -20.68744171
|
|
Zeroth-order total energy: -122.52176841
|
|
First-order energy: -124.34085600
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.05 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07448827 -0.02234648 -246.88497089 -0.02234648 -0.83434406 0.74D-01 0.15D+00 553.41
|
|
2 1 1 1.22988223 -0.90331047 -247.76593488 -0.88096399 0.00298828 0.19D-03 0.40D-03 1069.04
|
|
3 1 1 1.22862948 -0.90463166 -247.76725607 -0.00132119 -0.00126417 0.10D-04 0.28D-05 1583.60
|
|
4 1 1 1.22880126 -0.90471583 -247.76734024 -0.00008417 0.00005806 0.98D-07 0.27D-06 2096.69
|
|
5 1 1 1.22880572 -0.90471810 -247.76734251 -0.00000227 -0.00002617 0.12D-07 0.33D-08 2609.64
|
|
6 1 1 1.22880905 -0.90471914 -247.76734355 -0.00000104 0.00000132 0.18D-09 0.43D-09 3121.62
|
|
7 1 1 1.22880944 -0.90471925 -247.76734366 -0.00000011 -0.00000076 0.24D-10 0.85D-11 3633.95
|
|
8 1 1 1.22880954 -0.90471928 -247.76734369 -0.00000003 0.00000004 0.60D-12 0.11D-11 4147.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.22880954 -0.83607642 -247.69870083
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00886956 0.00353930
|
|
Space S -0.19224216 0.07249377
|
|
Space P -0.63496470 0.15277648
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.2%
|
|
S 9.7% 6.3%
|
|
P 0.0% 70.3% 0.0%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 4147.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00353930 gnorms= 0.07249377 gnormp= 0.15277648 gnorm= 1.22880954
|
|
ecorri= -0.00886956 ecorrs= -0.19224216 ecorrp= -0.63496470 ecorr= -0.90471928
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220000022222200 0.9397272
|
|
2222222220000022222020 -0.1403257
|
|
22222222//000022222\\0 0.1349537
|
|
2222222202000022222200 -0.1260827
|
|
2222222/20/00022222\\0 0.0958918
|
|
2222222/\/\00022222200 0.0920074
|
|
22222222/\000022222/\0 -0.0717215
|
|
2222222222000022222000 -0.0541996
|
|
|
|
|
|
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 0.00353930 -0.00886956 0.88552373
|
|
Singles 0.07249377 -0.19224215 -0.41605093
|
|
Pairs 0.15277648 -0.63496467 -1.37419208
|
|
Total 1.22880954 -0.83607638 -0.90471928
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.86262441
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.15720455
|
|
One electron energy -741.56429077
|
|
Two electron energy 287.27496973
|
|
Virial quotient -1.00246863
|
|
Correlation energy -0.90471928
|
|
!RSPT2 STATE 1.1 Energy -247.767343694615
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91581256
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.32761087
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.619218339027
|
|
|
|
Correlation energy -0.92970984
|
|
!RSPT3 STATE 1.1 Energy -247.792334247420
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 31596.24 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 31669.52 SEC
|
|
DISK USED * 12.15 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: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1358 conf 3486 CSFs
|
|
N elec internal: 557334 conf 4610898 CSFs
|
|
N-1 el internal: 374718 conf 4990140 CSFs
|
|
N-2 el internal: 123963 conf 2491287 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.68528272
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 4990140
|
|
|
|
Number of internal configurations: 2167282
|
|
Number of singly external configurations: 317236578
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 327391007
|
|
Total number of uncontracted configurations:45148729066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -20.29131809
|
|
Zeroth-order total energy: -122.12564479
|
|
First-order energy: -124.55963793
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.72 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.08216517 -0.02464955 -246.70993227 -0.02464955 -0.84179172 0.82D-01 0.16D+00 1042.79
|
|
2 1 1 1.23908177 -0.91346046 -247.59874318 -0.88881091 0.00300228 0.25D-03 0.54D-03 1763.09
|
|
3 1 1 1.23843562 -0.91536095 -247.60064367 -0.00190049 -0.00157361 0.18D-04 0.44D-05 2479.24
|
|
4 1 1 1.23865825 -0.91547695 -247.60075967 -0.00011600 0.00008092 0.20D-06 0.64D-06 3193.07
|
|
5 1 1 1.23867326 -0.91548325 -247.60076597 -0.00000630 -0.00004087 0.40D-07 0.89D-08 3906.68
|
|
6 1 1 1.23867798 -0.91548476 -247.60076748 -0.00000151 0.00000248 0.68D-09 0.21D-08 4618.54
|
|
7 1 1 1.23867914 -0.91548511 -247.60076783 -0.00000035 -0.00000154 0.19D-09 0.47D-10 5330.78
|
|
8 1 1 1.23867932 -0.91548516 -247.60076788 -0.00000006 0.00000010 0.49D-11 0.13D-10 6043.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23867932 -0.84388137 -247.52916409
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00886385 0.00367356
|
|
Space S -0.19691179 0.08011617
|
|
Space P -0.63810573 0.15488959
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.1%
|
|
S 10.6% 13.2%
|
|
P 0.0% 58.5% 0.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 6043.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00367356 gnorms= 0.08011617 gnormp= 0.15488959 gnorm= 1.23867932
|
|
ecorri= -0.00886385 ecorrs= -0.19691179 ecorrp= -0.63810573 ecorr= -0.91548516
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/000022222/00 0.8409286
|
|
22222222/00000222222/0 0.3878413
|
|
2222222/\/0000222222/0 -0.1472004
|
|
22222222///00022222\00 0.1109190
|
|
22222222//\00022222/00 0.1072338
|
|
2222222///0000222222\0 0.1016773
|
|
2222222/20000022222/20 -0.0980266
|
|
2222222220/000222220/0 -0.0951803
|
|
22222222/\/00022222/00 -0.0681869
|
|
222222220/000022222/20 -0.0600108
|
|
222222222000/022222/00 -0.0589634
|
|
222222220/0000222222/0 -0.0557298
|
|
2222222/2//000222220\0 0.0546147
|
|
222222202/000022222/20 -0.0521046
|
|
2222222/200000222222/0 0.0507517
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00367356 -0.00886385 0.89625316
|
|
Singles 0.08011617 -0.19691177 -0.42723970
|
|
Pairs 0.15488959 -0.63810565 -1.38449862
|
|
Total 1.23867932 -0.84388127 -0.91548516
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.68528272
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.45290705
|
|
One electron energy -741.25468872
|
|
Two electron energy 287.13194348
|
|
Virial quotient -1.00059753
|
|
Correlation energy -0.91548516
|
|
!RSPT2 STATE 1.3 Energy -247.600767882914
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81511817
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.07168804
|
|
|
|
!RSPT expec <1.3|H|1.3> -247.438263364541
|
|
|
|
Correlation energy -0.93270156
|
|
!RSPT3 STATE 1.3 Energy -247.617984275969
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 75887.72 44291.48 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 76062.83 SEC
|
|
DISK USED * 16.20 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: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1358 conf 3486 CSFs
|
|
N elec internal: 557334 conf 4610898 CSFs
|
|
N-1 el internal: 374718 conf 4990140 CSFs
|
|
N-2 el internal: 123963 conf 2491287 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60783336
|
|
1 -246.68528272
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 4990140
|
|
|
|
Number of internal configurations: 2167282
|
|
Number of singly external configurations: 317236578
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 327391007
|
|
Total number of uncontracted configurations:45148729066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -20.26327029
|
|
Zeroth-order total energy: -122.09759699
|
|
First-order energy: -124.51023638
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.70 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.09114215 -0.02734264 -246.63517601 -0.02734264 -0.86116027 0.91D-01 0.16D+00 3469.36
|
|
2 1 2 1.25111131 -0.93736088 -247.54519424 -0.91001824 0.00284529 0.28D-03 0.49D-03 4190.27
|
|
3 1 2 1.25031143 -0.93911030 -247.54694366 -0.00174942 -0.00144465 0.15D-04 0.41D-05 4907.12
|
|
4 1 2 1.25055982 -0.93922620 -247.54705956 -0.00011590 0.00006721 0.18D-06 0.47D-06 5621.92
|
|
5 1 2 1.25056766 -0.93922995 -247.54706331 -0.00000375 -0.00003352 0.27D-07 0.79D-08 6336.73
|
|
6 1 2 1.25057256 -0.93923149 -247.54706485 -0.00000154 0.00000187 0.58D-09 0.13D-08 7048.95
|
|
7 1 2 1.25057323 -0.93923169 -247.54706505 -0.00000020 -0.00000115 0.11D-09 0.41D-10 7761.69
|
|
8 1 2 1.25057342 -0.93923174 -247.54706511 -0.00000006 0.00000007 0.43D-11 0.76D-11 8474.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.25057342 -0.86405972 -247.47189308
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00949958 0.00401485
|
|
Space S -0.21044073 0.08913808
|
|
Space P -0.64411941 0.15742049
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 39.4%
|
|
S 7.6% 9.4%
|
|
P 0.0% 41.7% 0.0%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 8474.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00401485 gnorms= 0.08913808 gnormp= 0.15742049 gnorm= 1.25057342
|
|
ecorri= -0.00949958 ecorrs= -0.21044073 ecorrp= -0.64411941 ecorr= -0.93923174
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/00000222222/0 0.7899849
|
|
222222222/000022222/00 -0.4058549
|
|
2222222/200000222222/0 -0.2305262
|
|
2222222220/00022222/00 -0.2246652
|
|
222222222/0000222220/0 0.1129073
|
|
22222222/20000222220/0 -0.0923837
|
|
22222222/0000022222/20 0.0789703
|
|
222222220/0000222222/0 -0.0714274
|
|
2222222/\/0000222222/0 -0.0612826
|
|
2222222220/000222220/0 -0.0582927
|
|
22222222/2000022222/00 -0.0561101
|
|
22222220/20000222222/0 -0.0538244
|
|
22222222//\00022222/00 0.0525768
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00401485 -0.00949958 0.91857961
|
|
Singles 0.08913808 -0.21044071 -0.45749755
|
|
Pairs 0.15742049 -0.64411936 -1.40031380
|
|
Total 1.25057342 -0.86405964 -0.93923174
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60783336
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.43231543
|
|
One electron energy -741.09018947
|
|
Two electron energy 287.02114701
|
|
Virial quotient -1.00046376
|
|
Correlation energy -0.93923174
|
|
!RSPT2 STATE 2.3 Energy -247.547065105789
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.48840455
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.78289923
|
|
|
|
!RSPT expec <2.3|H|2.3> -247.368503281491
|
|
|
|
Correlation energy -0.95127358
|
|
!RSPT3 STATE 2.3 Energy -247.559106940881
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 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 * 122598.67 46710.95 44291.48 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 122876.42 SEC
|
|
DISK USED * 16.25 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1492 conf 2528 CSFs
|
|
N elec internal: 587400 conf 2624490 CSFs
|
|
N-1 el internal: 405372 conf 2751540 CSFs
|
|
N-2 el internal: 134415 conf 1266231 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.86262441
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2751540
|
|
|
|
Number of internal configurations: 1230006
|
|
Number of singly external configurations: 175098074
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 184315227
|
|
Total number of uncontracted configurations:22951653352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.90D-02 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -13.30233594
|
|
Zeroth-order total energy: -115.13666264
|
|
First-order energy: -131.72596178
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 45.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07100375 -0.02130112 -246.88392553 -0.02130112 -0.82975645 0.71D-01 0.15D+00 543.74
|
|
2 1 1 1.22572455 -0.89754313 -247.76016754 -0.87624201 0.00291819 0.18D-03 0.38D-03 1059.04
|
|
3 1 1 1.22447488 -0.89880517 -247.76142959 -0.00126204 -0.00121632 0.95D-05 0.26D-05 1572.85
|
|
4 1 1 1.22464050 -0.89888550 -247.76150991 -0.00008033 0.00005571 0.88D-07 0.24D-06 2085.46
|
|
5 1 1 1.22464344 -0.89888722 -247.76151163 -0.00000172 -0.00002445 0.98D-08 0.28D-08 2598.21
|
|
6 1 1 1.22464656 -0.89888820 -247.76151261 -0.00000098 0.00000124 0.14D-09 0.33D-09 3110.18
|
|
7 1 1 1.22464686 -0.89888828 -247.76151269 -0.00000008 -0.00000068 0.18D-10 0.63D-11 3622.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22464686 -0.83149422 -247.69411863
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00871969 0.00338969
|
|
Space S -0.18876317 0.06913696
|
|
Space P -0.63401136 0.15212022
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.8%
|
|
S 9.6% 6.1%
|
|
P 0.0% 69.0% 0.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 3622.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00338969 gnorms= 0.06913696 gnormp= 0.15212022 gnorm= 1.22464686
|
|
ecorri= -0.00871969 ecorrs= -0.18876317 ecorrp= -0.63401136 ecorr= -0.89888828
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220000022222200 0.9397272
|
|
2222222220000022222020 -0.1403257
|
|
22222222//000022222\\0 0.1349537
|
|
2222222202000022222200 -0.1260827
|
|
2222222/20/00022222\\0 0.0958918
|
|
2222222/\/\00022222200 0.0920074
|
|
22222222/\000022222/\0 -0.0717215
|
|
2222222222000022222000 -0.0541996
|
|
|
|
|
|
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 0.00338969 -0.00871969 0.88003544
|
|
Singles 0.06913696 -0.18876318 -0.40812552
|
|
Pairs 0.15212022 -0.63401138 -1.37079820
|
|
Total 1.22464686 -0.83149425 -0.89888828
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.86262441
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.15514503
|
|
One electron energy -741.57982094
|
|
Two electron energy 287.29633090
|
|
Virial quotient -1.00245339
|
|
Correlation energy -0.89888828
|
|
!RSPT2 STATE 1.1 Energy -247.761512689678
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91336378
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.32138713
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.621878029015
|
|
|
|
Correlation energy -0.92981765
|
|
!RSPT3 STATE 1.1 Energy -247.792442059472
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 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 * 153608.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 153940.19 SEC
|
|
DISK USED * 16.25 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: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1358 conf 3486 CSFs
|
|
N elec internal: 557334 conf 4610898 CSFs
|
|
N-1 el internal: 374718 conf 4990140 CSFs
|
|
N-2 el internal: 123963 conf 2491287 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.68528272
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 4990140
|
|
|
|
Number of internal configurations: 2167282
|
|
Number of singly external configurations: 317236578
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 327391007
|
|
Total number of uncontracted configurations:45148729066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.15D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -13.19034795
|
|
Zeroth-order total energy: -115.02467465
|
|
First-order energy: -131.66060807
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.84 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.07153526 -0.02146058 -246.70674330 -0.02146058 -0.82798308 0.72D-01 0.15D+00 1041.55
|
|
2 1 1 1.22609215 -0.89596922 -247.58125194 -0.87450864 0.00286231 0.21D-03 0.46D-03 1760.09
|
|
3 1 1 1.22540513 -0.89765605 -247.58293877 -0.00168683 -0.00140464 0.13D-04 0.34D-05 2477.69
|
|
4 1 1 1.22560663 -0.89775645 -247.58303917 -0.00010040 0.00007026 0.13D-06 0.39D-06 3192.54
|
|
5 1 1 1.22561347 -0.89775975 -247.58304247 -0.00000330 -0.00003263 0.19D-07 0.46D-08 3907.17
|
|
6 1 1 1.22561724 -0.89776094 -247.58304366 -0.00000119 0.00000190 0.26D-09 0.76D-09 4619.96
|
|
7 1 1 1.22561778 -0.89776110 -247.58304382 -0.00000016 -0.00000104 0.49D-10 0.13D-10 5332.41
|
|
8 1 1 1.22561790 -0.89776113 -247.58304385 -0.00000004 0.00000006 0.99D-12 0.25D-11 6045.08
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.22561790 -0.83007576 -247.51535848
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00848503 0.00330389
|
|
Space S -0.18685693 0.06971703
|
|
Space P -0.63473381 0.15259698
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.1%
|
|
S 10.6% 13.2%
|
|
P 0.0% 58.5% 0.0%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 6045.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00330389 gnorms= 0.06971703 gnormp= 0.15259698 gnorm= 1.22561790
|
|
ecorri= -0.00848503 ecorrs= -0.18685693 ecorrp= -0.63473381 ecorr= -0.89776113
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/000022222/00 0.8409286
|
|
22222222/00000222222/0 0.3878413
|
|
2222222/\/0000222222/0 -0.1472004
|
|
22222222///00022222\00 0.1109190
|
|
22222222//\00022222/00 0.1072338
|
|
2222222///0000222222\0 0.1016773
|
|
2222222/20000022222/20 -0.0980266
|
|
2222222220/000222220/0 -0.0951803
|
|
22222222/\/00022222/00 -0.0681869
|
|
222222220/000022222/20 -0.0600108
|
|
222222222000/022222/00 -0.0589634
|
|
222222220/0000222222/0 -0.0557298
|
|
2222222/2//000222220\0 0.0546147
|
|
222222202/000022222/20 -0.0521046
|
|
2222222/200000222222/0 0.0507517
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00330389 -0.00848503 0.87940727
|
|
Singles 0.06971703 -0.18685692 -0.40418692
|
|
Pairs 0.15259698 -0.63473377 -1.37298148
|
|
Total 1.22561790 -0.83007571 -0.89776113
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.68528272
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.44175043
|
|
One electron energy -741.25262154
|
|
Two electron energy 287.14760033
|
|
Virial quotient -1.00057102
|
|
Correlation energy -0.89776113
|
|
!RSPT2 STATE 1.3 Energy -247.583043853408
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.81631983
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.07474216
|
|
|
|
!RSPT expec <1.3|H|1.3> -247.444330470710
|
|
|
|
Correlation energy -0.93030250
|
|
!RSPT3 STATE 1.3 Energy -247.615585223876
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 197938.91 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 198373.60 SEC
|
|
DISK USED * 16.25 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 1358 conf 3486 CSFs
|
|
N elec internal: 557334 conf 4610898 CSFs
|
|
N-1 el internal: 374718 conf 4990140 CSFs
|
|
N-2 el internal: 123963 conf 2491287 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.60783336
|
|
1 -246.68528272
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 4990140
|
|
|
|
Number of internal configurations: 2167282
|
|
Number of singly external configurations: 317236578
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 327391007
|
|
Total number of uncontracted configurations:45148729066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.20D-01 FXMAX= 0.30D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35630405
|
|
Zeroth-order valence energy: -13.17472725
|
|
Zeroth-order total energy: -115.00905394
|
|
First-order energy: -131.59877942
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 75.71 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10890631 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 1.07768516 -0.02330555 -246.63113891 -0.02330555 -0.84516422 0.78D-01 0.16D+00 3467.75
|
|
2 1 2 1.23492563 -0.91673718 -247.52457054 -0.89343163 0.00266148 0.22D-03 0.42D-03 4187.75
|
|
3 1 2 1.23408783 -0.91827104 -247.52610440 -0.00153386 -0.00127912 0.11D-04 0.32D-05 4905.33
|
|
4 1 2 1.23430775 -0.91837095 -247.52620431 -0.00009991 0.00005784 0.11D-06 0.30D-06 5620.86
|
|
5 1 2 1.23431059 -0.91837280 -247.52620616 -0.00000185 -0.00002714 0.14D-07 0.40D-08 6335.92
|
|
6 1 2 1.23431439 -0.91837399 -247.52620735 -0.00000119 0.00000145 0.22D-09 0.54D-09 7048.08
|
|
7 1 2 1.23431470 -0.91837408 -247.52620744 -0.00000009 -0.00000081 0.34D-10 0.11D-10 7760.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.23431470 -0.84807966 -247.45591302
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00906716 0.00358413
|
|
Space S -0.19867268 0.07596044
|
|
Space P -0.64033982 0.15477014
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 43.0%
|
|
S 7.2% 8.8%
|
|
P 0.0% 39.1% 0.0%
|
|
|
|
Initialization: 1.1%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 7760.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00358413 gnorms= 0.07596044 gnormp= 0.15477014 gnorm= 1.23431470
|
|
ecorri= -0.00906716 ecorrs= -0.19867268 ecorrp= -0.64033982 ecorr= -0.91837408
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/00000222222/0 0.7899849
|
|
222222222/000022222/00 -0.4058549
|
|
2222222/200000222222/0 -0.2305262
|
|
2222222220/00022222/00 -0.2246652
|
|
222222222/0000222220/0 0.1129073
|
|
22222222/20000222220/0 -0.0923837
|
|
22222222/0000022222/20 0.0789703
|
|
222222220/0000222222/0 -0.0714274
|
|
2222222/\/0000222222/0 -0.0612826
|
|
2222222220/000222220/0 -0.0582927
|
|
22222222/2000022222/00 -0.0561101
|
|
22222220/20000222222/0 -0.0538244
|
|
22222222//\00022222/00 0.0525768
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00358413 -0.00906717 0.89873669
|
|
Singles 0.07596044 -0.19867269 -0.43027995
|
|
Pairs 0.15477014 -0.64033985 -1.38683081
|
|
Total 1.23431470 -0.84807970 -0.91837408
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.60783336
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.43514050
|
|
One electron energy -741.13777306
|
|
Two electron energy 287.08958827
|
|
Virial quotient -1.00036804
|
|
Correlation energy -0.91837408
|
|
!RSPT2 STATE 2.3 Energy -247.526207436096
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -1.49288561
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.79428821
|
|
|
|
!RSPT expec <2.3|H|2.3> -247.376089384883
|
|
|
|
Correlation energy -0.94826982
|
|
!RSPT3 STATE 2.3 Energy -247.556103182001
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 243997.00 46058.09 44330.46 31009.78 46710.95 44291.48 31518.94 17.41 59.75 0.01
|
|
REAL TIME * 244523.88 SEC
|
|
DISK USED * 16.25 GB
|
|
**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -247.556103182001
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
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|
-247.55610318 -247.61558522 -247.79244206 -247.55910694 -247.61798428 -247.79233425 -246.60783336
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**********************************************************************************************************************************
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Molpro calculation terminated
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