1326 lines
56 KiB
Plaintext
1326 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196452/molpro.WDePorLPZM/
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Global scratch directory : /state/partition1/1196452/molpro.WDePorLPZM/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196452/molpro.WDePorLPZM/
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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= 0.01 sec
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***,pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,pyrid_sa2cas7_avtz_3a2.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,11,4,7,2
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closed,10,0,7,0
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wf,42,1,0
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wf,42,4,2
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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,42,4,2}
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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,42,4,2}
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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 * pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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64 bit serial version DATE: 25-Jan-22 TIME: 22:09:36
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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 pyrid_sa2cas7_avtz_3a2.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) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.96189240 0.30906485
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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(1:2) = -246.84584511 -246.62753245
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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(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 6.62867015 6.62867015
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -2.21266632 -2.21266632
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 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 * 0.12 0.01
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REAL TIME * 0.18 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: 14.90 SEC, REAL TIME: 19.58 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 7.79 SEC, REAL TIME: 10.20 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 * 59.64 59.52 0.01
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REAL TIME * 69.89 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: 17 ( 10 0 7 0 )
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Number of active orbitals: 7 ( 1 4 0 2 )
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Number of external orbitals: 367 ( 130 69 112 56 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 152 (321 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 146 (194 determinants, 735 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2612 ( 10 closed/active, 2084 closed/virtual, 0 active/active, 518 active/virtual )
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Total number of variables: 3127
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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 10 8 0 -246.73668878 -246.73668878 -0.00000000 0.00000010 0.00000000 0.00000000 0.32E-06 9.77
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.34E-10)
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Final energy: -246.73668878
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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 0.99913
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2.1 2.00000 0.00000 4 1 s 1.00071
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3.1 2.00000 0.00000 1 1 s 0.99966
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4.1 2.00000 0.00000 2 1 s 0.99952
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5.1 2.00000 0.00000 2 4 s -0.27356 4 2 s 0.52651 6 2 s 0.68903 8 3 s 0.37521
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10 3 s -0.33980
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6.1 2.00000 0.00000 1 2 s 0.58321 2 2 s 0.60615 6 2 s -0.33412
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7.1 2.00000 0.00000 1 2 s -0.48150 2 2 s 0.25300 2 1 pz 0.35339 4 2 s 0.42945
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4 1 pz -0.26736 4 1 py 0.26164 6 2 s -0.28955 7 1 s -0.31066
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10 1 s 0.27318
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8.1 2.00000 0.00000 1 1 pz -0.35642 2 1 py 0.30480 4 1 pz 0.32915 4 1 py 0.34099
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7 1 s 0.38595 8 1 s 0.29899 8 3 s -0.29699 10 1 s 0.50076
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9.1 2.00000 0.00000 2 2 s 0.30732 2 4 s 0.27046 2 5 s 0.25976 2 1 py 0.44631
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4 2 s -0.29534 4 1 py -0.26434 8 1 s 0.68220 10 1 s -0.43566
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10.1 2.00000 0.00000 1 4 s -0.26374 1 1 pz 0.56325 2 1 pz -0.41304 4 1 pz 0.39286
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7 1 s -0.61470 7 3 s 0.31132 10 1 s 0.29937
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11.1 1.00000 0.00000 2 1 pz 0.27003 4 1 pz -0.29596 6 2 s 0.33517 6 1 pz 0.80694
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1.2 1.00000 0.00000 1 1 px 0.34234 2 1 px 0.44804 4 1 px 0.43231 6 1 px 0.37816
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2.2 1.00000 0.00000 1 1 px -0.43805 2 1 px -0.36878 4 1 px 0.27865 6 1 px 0.59177
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3.2 1.00000 0.00000 1 1 px 0.50034 4 1 px -0.70175 6 1 px 0.69445
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4.2 1.00000 0.00000 1 1 px -0.68392 2 1 px 0.90413 4 1 px -0.56968 6 1 px 0.35251
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1.3 2.00000 0.00000 4 1 s 1.00057
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2.3 2.00000 0.00000 2 1 s 1.00032
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3.3 2.00000 0.00000 2 2 s 0.57781 4 2 s 0.69091 10 1 s 0.25115
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4.3 2.00000 0.00000 1 1 py -0.28741 2 2 s -0.56669 4 2 s 0.41573 4 1 pz 0.33523
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6 1 py 0.40542 8 1 s -0.33668 8 3 s 0.29317 10 1 s 0.26888
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5.3 2.00000 0.00000 1 1 py -0.40482 2 1 pz 0.50457 4 1 py 0.39974 4 1 pz -0.41456
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6 1 py -0.44182
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6.3 2.00000 0.00000 2 4 s 0.27699 2 1 py 0.39613 2 1 pz -0.38549 4 4 s 0.28111
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4 1 py 0.40748 4 1 pz 0.42053 8 1 s 0.49663 10 1 s 0.52590
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10 3 s -0.25987
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7.3 2.00000 0.00000 1 1 py -0.46481 2 1 py 0.56133 4 1 py -0.39810 6 1 py 0.29016
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8 1 s 0.52672 10 1 s -0.48931 10 3 s 0.26475
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1.4 1.00000 0.00000 2 1 px 0.58401 4 1 px 0.63175
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2.4 1.00000 0.00000 2 1 px -0.70410 4 1 px 0.68774
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CI Coefficients of symmetry 1
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=============================
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2 2200 20 0.92411677
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2 2200 02 -0.14057878
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2 2020 20 -0.13459861
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2 2ab0 20 -0.11065661
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2 2ba0 20 0.11065661
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2 2aa0 bb 0.08935937
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2 2bb0 aa 0.08935937
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2 2ab0 ab -0.07032394
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2 2ba0 ba -0.07032394
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2 b20b aa 0.05670371
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2 a20a bb 0.05670371
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2 baab 20 -0.05518920
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2 abba 20 -0.05518920
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2 a2b0 20 -0.05262572
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2 b2a0 20 0.05262572
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2 2200 ba 0.05233284
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2 2200 ab -0.05233284
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Energy: -246.84584511
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CI Coefficients of symmetry 4
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=============================
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a 2200 2a 0.91631267
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a 2220 a0 0.17480940
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a 2ba0 2a -0.13465866
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a 2220 0a -0.09998888
|
|
a 2200 a2 -0.09930236
|
|
a 2020 2a -0.09402672
|
|
a 22ba a0 -0.09039170
|
|
a 2a0a 2b -0.07903126
|
|
a a2b0 2a 0.07774071
|
|
a a2a0 2b -0.07394461
|
|
a 2ab0 2a 0.07136866
|
|
b 2aa0 2a 0.06038343
|
|
a 22aa b0 0.06000436
|
|
a 2ab0 a2 0.05088501
|
|
|
|
Energy: -246.62753244
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.845845112279
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.73780969
|
|
One electron energy -742.05852344
|
|
Two electron energy 288.69070098
|
|
Virial ratio 2.00043786
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.96189235
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.44472636
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -246.627532439741
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.58601433
|
|
One electron energy -741.50497234
|
|
Two electron energy 288.35546255
|
|
Virial ratio 2.00016837
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.30906447
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.78551209
|
|
|
|
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> -0.961892349328 au = -2.444726357205 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> 0.309064474368 au = 0.785512086764 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62038 6 1 s 0.99913
|
|
2.1 2.00000 -11.25674 4 1 s 1.00071
|
|
3.1 2.00000 -11.23888 1 1 s 0.99966
|
|
4.1 2.00000 -11.22004 2 1 s 0.99952
|
|
5.1 2.00000 -1.27216 2 4 s -0.27356 4 2 s 0.52651 6 2 s 0.68903 8 3 s 0.37521
|
|
10 3 s -0.33980
|
|
6.1 2.00000 -1.08076 1 2 s 0.58321 2 2 s 0.60615 6 2 s -0.33412
|
|
7.1 2.00000 -0.84800 1 2 s -0.48150 2 2 s 0.25300 2 1 pz 0.35339 4 2 s 0.42945
|
|
4 1 pz -0.26736 4 1 py 0.26164 6 2 s -0.28955 7 1 s -0.31066
|
|
10 1 s 0.27318
|
|
8.1 2.00000 -0.70993 1 1 pz -0.35642 2 1 py 0.30480 4 1 pz 0.32915 4 1 py 0.34099
|
|
7 1 s 0.38595 8 1 s 0.29899 8 3 s -0.29699 10 1 s 0.50076
|
|
9.1 2.00000 -0.64219 2 2 s 0.30732 2 4 s 0.27046 2 5 s 0.25976 2 1 py 0.44631
|
|
4 2 s -0.29534 4 1 py -0.26434 8 1 s 0.68220 10 1 s -0.43566
|
|
10.1 2.00000 -0.55471 1 4 s -0.26374 1 1 pz 0.56325 2 1 pz -0.41304 4 1 pz 0.39286
|
|
7 1 s -0.61470 7 3 s 0.31132 10 1 s 0.29937
|
|
11.1 1.49874 -0.36164 2 1 pz 0.27003 4 1 pz -0.29596 6 2 s 0.33517 6 1 pz 0.80694
|
|
1.2 1.95238 -0.54853 2 1 px 0.32056 4 1 px 0.49530 6 1 px 0.53465
|
|
2.2 1.90601 -0.38500 1 1 px -0.50949 2 1 px -0.49217 6 1 px 0.45934
|
|
3.2 0.15206 0.11735 1 1 px 0.60870 2 1 px -0.35058 4 1 px -0.60310 6 1 px 0.62471
|
|
4.2 0.05322 0.37886 1 1 px -0.59804 2 1 px 0.85577 4 1 px -0.67363 6 1 px 0.46110
|
|
1.3 2.00000 -11.25677 4 1 s 1.00057
|
|
2.3 2.00000 -11.22010 2 1 s 1.00032
|
|
3.3 2.00000 -1.02725 2 2 s 0.57781 4 2 s 0.69091 10 1 s 0.25115
|
|
4.3 2.00000 -0.85687 1 1 py -0.28741 2 2 s -0.56669 4 2 s 0.41573 4 1 pz 0.33523
|
|
6 1 py 0.40542 8 1 s -0.33668 8 3 s 0.29317 10 1 s 0.26888
|
|
5.3 2.00000 -0.65740 1 1 py -0.40482 2 1 pz 0.50457 4 1 py 0.39974 4 1 pz -0.41456
|
|
6 1 py -0.44182
|
|
6.3 2.00000 -0.58800 2 4 s 0.27699 2 1 py 0.39613 2 1 pz -0.38549 4 4 s 0.28111
|
|
4 1 py 0.40748 4 1 pz 0.42053 8 1 s 0.49663 10 1 s 0.52590
|
|
10 3 s -0.25987
|
|
7.3 2.00000 -0.51233 1 1 py -0.46481 2 1 py 0.56133 4 1 py -0.39810 6 1 py 0.29016
|
|
8 1 s 0.52672 10 1 s -0.48931 10 3 s 0.26475
|
|
1.4 1.89991 -0.33601 2 1 px 0.59170 4 1 px 0.62417
|
|
2.4 0.53769 0.07000 2 1 px -0.69765 4 1 px 0.69463
|
|
|
|
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
|
|
=============================
|
|
|
|
2 2200 20 0.92346874
|
|
2 2200 02 -0.14125486
|
|
2 2020 20 -0.12229954
|
|
2 2ba0 20 0.09827775
|
|
2 2ab0 20 -0.09827775
|
|
2 2aa0 bb 0.08547814
|
|
2 2bb0 aa 0.08547814
|
|
2 a2b0 20 -0.07961541
|
|
2 b2a0 20 0.07961541
|
|
2 2ab0 ab -0.07016598
|
|
2 2ba0 ba -0.07016598
|
|
2 0220 20 -0.05807661
|
|
2 b20b aa 0.05240274
|
|
2 a20a bb 0.05240274
|
|
2 baab 20 -0.05032978
|
|
2 abba 20 -0.05032978
|
|
|
|
Energy: -246.84584511
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a 2200 2a 0.91639749
|
|
a 2220 a0 0.15217997
|
|
a 22ba a0 -0.12127599
|
|
a 2ba0 2a -0.11472473
|
|
a 2020 2a -0.10888605
|
|
a 2200 a2 -0.10868312
|
|
a a2b0 2a 0.09598877
|
|
a 2220 0a -0.08851922
|
|
a 2a0a 2b -0.08168323
|
|
a a2a0 2b -0.07142910
|
|
a 2a0b 2a 0.06596240
|
|
a 22aa b0 0.06023806
|
|
a 2ab0 a2 0.05971545
|
|
a 22ab a0 0.05718451
|
|
a 2202 0a -0.05295947
|
|
a b2a0 2a -0.05229537
|
|
b 2aa0 2a 0.05158684
|
|
|
|
Energy: -246.62753244
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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 * 76.98 17.34 59.52 0.01
|
|
REAL TIME * 88.46 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: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 13909 conf 30366 CSFs
|
|
N-1 el internal: 19236 conf 68148 CSFs
|
|
N-2 el internal: 12358 conf 62348 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.09 sec, npass= 1 Memory used: 7.17 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.84584511
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68148
|
|
|
|
Number of internal configurations: 8828
|
|
Number of singly external configurations: 5579524
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 11110082
|
|
Total number of uncontracted configurations: 1121426966
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35598688
|
|
Zeroth-order valence energy: -20.69724736
|
|
Zeroth-order total energy: -122.53125689
|
|
First-order energy: -124.31458822
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 615898 words, CPU-time: 0.01 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 1.06505344 -0.01951603 -246.86536114 -0.01951603 -0.85074405 0.65D-01 0.17D+00 10.28
|
|
2 1 1 1.23570211 -0.91947412 -247.76531923 -0.89995809 0.00174782 0.38D-03 0.21D-03 19.44
|
|
3 1 1 1.23467673 -0.92039677 -247.76624189 -0.00092266 -0.00085579 0.65D-05 0.13D-05 28.64
|
|
4 1 1 1.23487430 -0.92046917 -247.76631428 -0.00007240 0.00003670 0.15D-06 0.33D-07 37.85
|
|
5 1 1 1.23486715 -0.92046727 -247.76631238 0.00000190 -0.00000998 0.44D-08 0.65D-09 47.02
|
|
6 1 1 1.23486886 -0.92046778 -247.76631289 -0.00000051 0.00000084 0.15D-09 0.23D-10 56.22
|
|
7 1 1 1.23486877 -0.92046775 -247.76631287 0.00000003 -0.00000019 0.57D-11 0.73D-12 65.37
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23486877 -0.85000712 -247.69585223
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00405992 0.00183067
|
|
Space S -0.15519059 0.06322714
|
|
Space P -0.69075661 0.16981097
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.4% 4.0%
|
|
P 0.2% 71.6% 1.6%
|
|
|
|
Initialization: 13.5%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 65.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00183067 gnorms= 0.06322714 gnormp= 0.16981097 gnorm= 1.23486877
|
|
ecorri= -0.00405992 ecorrs= -0.15519059 ecorrp= -0.69075661 ecorr= -0.92046775
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9234687
|
|
22222222//022222\\ 0.1480521
|
|
222222222002222202 -0.1412547
|
|
22222222/\02222220 -0.1389855
|
|
222222220202222220 -0.1223002
|
|
2222222/2\02222220 -0.1125935
|
|
2222222/20/22222\\ 0.0907641
|
|
2222222/\/\2222220 0.0826625
|
|
2222222/2/022222\\ 0.0652091
|
|
2222222220022222/\ -0.0583213
|
|
222222202202222220 -0.0580768
|
|
22222222/\022222/\ -0.0548539
|
|
2222222/\202222220 0.0533779
|
|
22222222/0/22222\\ -0.0527513
|
|
222222220/\2222220 0.0526271
|
|
|
|
|
|
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 0.00183067 -0.00405992 0.91167485
|
|
Singles 0.06322714 -0.15519061 -0.33610999
|
|
Pairs 0.16981097 -0.69075662 -1.49603262
|
|
Total 1.23486877 -0.85000714 -0.92046775
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84584511
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.19296284
|
|
One electron energy -741.56602742
|
|
Two electron energy 287.27773721
|
|
Virial quotient -1.00231944
|
|
Correlation energy -0.92046775
|
|
!RSPT2 STATE 1.1 Energy -247.766312865490
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.84566860
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.14933439
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.610142477373
|
|
|
|
Correlation energy -0.94380699
|
|
!RSPT3 STATE 1.1 Energy -247.789652103743
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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 * 300.96 223.97 17.34 59.52 0.01
|
|
REAL TIME * 316.37 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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 58 conf 146 CSFs
|
|
N elec internal: 12268 conf 43532 CSFs
|
|
N-1 el internal: 13897 conf 105320 CSFs
|
|
N-2 el internal: 6160 conf 105436 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.62753244
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-02
|
|
Number of N-2 electron functions: 323
|
|
Number of N-1 electron functions: 105320
|
|
|
|
Number of internal configurations: 10174
|
|
Number of singly external configurations: 8692143
|
|
Number of doubly external configurations: 5502876
|
|
Total number of contracted configurations: 14205193
|
|
Total number of uncontracted configurations: 1894122069
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35598688
|
|
Zeroth-order valence energy: -20.27692873
|
|
Zeroth-order total energy: -122.11093826
|
|
First-order energy: -124.51659418
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5562568 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 659311 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 1.08252675 -0.02475802 -246.65229046 -0.02475802 -0.87269034 0.83D-01 0.17D+00 2.36
|
|
2 1 1 1.25963974 -0.95505106 -247.58258350 -0.93029303 0.00181013 0.52D-03 0.18D-03 16.31
|
|
3 1 1 1.25957322 -0.95634250 -247.58387494 -0.00129144 -0.00095067 0.10D-04 0.87D-06 30.26
|
|
4 1 1 1.25971337 -0.95639852 -247.58393096 -0.00005603 0.00002810 0.34D-06 0.26D-07 44.21
|
|
5 1 1 1.25972754 -0.95640309 -247.58393553 -0.00000456 -0.00001185 0.24D-07 0.80D-09 58.16
|
|
6 1 1 1.25972753 -0.95640311 -247.58393555 -0.00000002 0.00000081 0.16D-08 0.54D-10 72.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.25972753 -0.87848485 -247.50601728
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00873080 0.00675879
|
|
Space S -0.18148811 0.08062941
|
|
Space P -0.68826594 0.17233933
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 6.0% 7.1%
|
|
P 0.1% 82.0% 1.1%
|
|
|
|
Initialization: 0.7%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 72.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00675879 gnorms= 0.08062941 gnormp= 0.17233933 gnorm= 1.25972753
|
|
ecorri= -0.00873080 ecorrs= -0.18148811 ecorrp= -0.68826594 ecorr= -0.95640311
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2200222222/ 0.9163975
|
|
222222/222022222/0 0.1521801
|
|
222222/2\/0222222/ -0.1176001
|
|
222222/2020222222/ -0.1088861
|
|
222222/220022222/2 -0.1086828
|
|
222222/22/\22222/0 0.0946289
|
|
222222/2/0/222222\ -0.0943194
|
|
222222/2220222220/ -0.0885190
|
|
222222/22\/22222/0 -0.0884797
|
|
222222//2\0222222/ 0.0884009
|
|
222222//2/0222222\ -0.0824796
|
|
222222/22//22222\0 0.0695571
|
|
222222/\2/0222222/ -0.0565903
|
|
222222/2//022222\2 -0.0543428
|
|
222222/2/\022222/2 0.0539232
|
|
222222/2202222220/ -0.0529596
|
|
222222//\/\222222/ 0.0521591
|
|
|
|
|
|
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 0.00675879 -0.00873078 0.93739236
|
|
Singles 0.08062941 -0.18148783 -0.39517052
|
|
Pairs 0.17233933 -0.68826587 -1.49862494
|
|
Total 1.25972753 -0.87848449 -0.95640311
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.62753244
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.21285056
|
|
One electron energy -741.10025211
|
|
Two electron energy 286.99433921
|
|
Virial quotient -1.00150107
|
|
Correlation energy -0.95640311
|
|
!RSPT2 STATE 1.4 Energy -247.583935545099
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.19841004
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.50427499
|
|
|
|
!RSPT expec <1.4|H|1.4> -247.389385088860
|
|
|
|
Correlation energy -0.95972664
|
|
!RSPT3 STATE 1.4 Energy -247.587259075536
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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 * 591.78 290.83 223.97 17.34 59.52 0.01
|
|
REAL TIME * 610.85 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)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 127 conf 152 CSFs
|
|
N elec internal: 13909 conf 30366 CSFs
|
|
N-1 el internal: 19236 conf 68148 CSFs
|
|
N-2 el internal: 12358 conf 62348 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
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 -246.84584511
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 68148
|
|
|
|
Number of internal configurations: 8828
|
|
Number of singly external configurations: 5579524
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 11110082
|
|
Total number of uncontracted configurations: 1121426966
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35598688
|
|
Zeroth-order valence energy: -13.32418424
|
|
Zeroth-order total energy: -115.15819377
|
|
First-order energy: -131.68765134
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.05991702 -0.01797511 -246.86382022 -0.01797511 -0.84446631 0.60D-01 0.17D+00 1.96
|
|
2 1 1 1.23032191 -0.91219310 -247.75803822 -0.89421800 0.00129636 0.26D-03 0.19D-03 11.15
|
|
3 1 1 1.22928775 -0.91297815 -247.75882327 -0.00078505 -0.00074935 0.38D-05 0.92D-06 20.33
|
|
4 1 1 1.22947532 -0.91304402 -247.75888913 -0.00006587 0.00002241 0.55D-07 0.20D-07 29.48
|
|
5 1 1 1.22946888 -0.91304222 -247.75888734 0.00000180 -0.00000725 0.13D-08 0.26D-09 38.67
|
|
6 1 1 1.22947026 -0.91304264 -247.75888775 -0.00000041 0.00000041 0.30D-10 0.73D-11 47.82
|
|
7 1 1 1.22947020 -0.91304262 -247.75888773 0.00000002 -0.00000010 0.86D-12 0.16D-12 56.98
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22947020 -0.84420156 -247.69004667
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00395549 0.00172675
|
|
Space S -0.15084710 0.05889576
|
|
Space P -0.68939897 0.16884769
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 7.3% 4.6%
|
|
P 0.2% 82.0% 1.8%
|
|
|
|
Initialization: 0.9%
|
|
Other: 1.4%
|
|
|
|
Total CPU: 57.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00172675 gnorms= 0.05889576 gnormp= 0.16884769 gnorm= 1.22947020
|
|
ecorri= -0.00395549 ecorrs= -0.15084710 ecorrp= -0.68939897 ecorr= -0.91304262
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9234687
|
|
22222222//022222\\ 0.1480521
|
|
222222222002222202 -0.1412547
|
|
22222222/\02222220 -0.1389855
|
|
222222220202222220 -0.1223002
|
|
2222222/2\02222220 -0.1125935
|
|
2222222/20/22222\\ 0.0907641
|
|
2222222/\/\2222220 0.0826625
|
|
2222222/2/022222\\ 0.0652091
|
|
2222222220022222/\ -0.0583213
|
|
222222202202222220 -0.0580768
|
|
22222222/\022222/\ -0.0548539
|
|
2222222/\202222220 0.0533779
|
|
22222222/0/22222\\ -0.0527513
|
|
222222220/\2222220 0.0526271
|
|
|
|
|
|
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 0.00172675 -0.00395549 0.90448654
|
|
Singles 0.05889576 -0.15084710 -0.32629609
|
|
Pairs 0.16884769 -0.68939897 -1.49123308
|
|
Total 1.22947020 -0.84420156 -0.91304262
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.84584511
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.20237702
|
|
One electron energy -741.58529804
|
|
Two electron energy 287.30443296
|
|
Virial quotient -1.00225124
|
|
Correlation energy -0.91304262
|
|
!RSPT2 STATE 1.1 Energy -247.758887733455
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86354626
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.19477192
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.612911927128
|
|
|
|
Correlation energy -0.94308581
|
|
!RSPT3 STATE 1.1 Energy -247.788930923499
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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 * 807.80 216.02 290.83 223.97 17.34 59.52 0.01
|
|
REAL TIME * 829.77 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)
|
|
|
|
|
|
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: 4 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 58 conf 146 CSFs
|
|
N elec internal: 12268 conf 43532 CSFs
|
|
N-1 el internal: 13897 conf 105320 CSFs
|
|
N-2 el internal: 6160 conf 105436 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 0 5 0 )
|
|
Number of active orbitals: 7 ( 1 4 0 2 )
|
|
Number of external orbitals: 367 ( 130 69 112 56 )
|
|
|
|
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: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.62753244
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-02
|
|
Number of N-2 electron functions: 323
|
|
Number of N-1 electron functions: 105320
|
|
|
|
Number of internal configurations: 10174
|
|
Number of singly external configurations: 8692143
|
|
Number of doubly external configurations: 5502876
|
|
Total number of contracted configurations: 14205193
|
|
Total number of uncontracted configurations: 1894122069
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.45D-01 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35598688
|
|
Zeroth-order valence energy: -13.13543334
|
|
Zeroth-order total energy: -114.96944287
|
|
First-order energy: -131.65808957
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5562568 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 659311 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 1.07004810 -0.02101443 -246.64854687 -0.02101443 -0.85729944 0.70D-01 0.17D+00 2.37
|
|
2 1 1 1.24349135 -0.93465493 -247.56218737 -0.91364050 0.00117209 0.31D-03 0.15D-03 16.34
|
|
3 1 1 1.24310917 -0.93559395 -247.56312639 -0.00093902 -0.00075140 0.37D-05 0.47D-06 30.30
|
|
4 1 1 1.24324976 -0.93564420 -247.56317664 -0.00005026 0.00001029 0.49D-07 0.98D-08 44.32
|
|
5 1 1 1.24325325 -0.93564534 -247.56317778 -0.00000114 -0.00000651 0.11D-08 0.91D-10 58.29
|
|
6 1 1 1.24325414 -0.93564562 -247.56317806 -0.00000027 0.00000016 0.26D-10 0.27D-11 72.25
|
|
7 1 1 1.24325422 -0.93564564 -247.56317808 -0.00000002 -0.00000008 0.78D-12 0.48D-13 86.19
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24325422 -0.86266937 -247.49020181
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00761245 0.00485691
|
|
Space S -0.17128636 0.06919885
|
|
Space P -0.68377056 0.16919845
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 6.0% 7.1%
|
|
P 0.1% 82.4% 1.1%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 86.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00485691 gnorms= 0.06919885 gnormp= 0.16919845 gnorm= 1.24325422
|
|
ecorri= -0.00761245 ecorrs= -0.17128636 ecorrp= -0.68377056 ecorr= -0.93564564
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2200222222/ 0.9163975
|
|
222222/222022222/0 0.1521801
|
|
222222/2\/0222222/ -0.1176001
|
|
222222/2020222222/ -0.1088861
|
|
222222/220022222/2 -0.1086828
|
|
222222/22/\22222/0 0.0946289
|
|
222222/2/0/222222\ -0.0943194
|
|
222222/2220222220/ -0.0885190
|
|
222222/22\/22222/0 -0.0884797
|
|
222222//2\0222222/ 0.0884009
|
|
222222//2/0222222\ -0.0824796
|
|
222222/22//22222\0 0.0695571
|
|
222222/\2/0222222/ -0.0565903
|
|
222222/2//022222\2 -0.0543428
|
|
222222/2/\022222/2 0.0539232
|
|
222222/2202222220/ -0.0529596
|
|
222222//\/\222222/ 0.0521591
|
|
|
|
|
|
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 0.00485691 -0.00761245 0.91913279
|
|
Singles 0.06919885 -0.17128636 -0.37155217
|
|
Pairs 0.16919845 -0.68377055 -1.48322626
|
|
Total 1.24325422 -0.86266936 -0.93564564
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.62753244
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.19576899
|
|
One electron energy -741.11671640
|
|
Two electron energy 287.03156097
|
|
Virial quotient -1.00148631
|
|
Correlation energy -0.93564564
|
|
!RSPT2 STATE 1.4 Energy -247.563178075395
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.21843054
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.55515870
|
|
|
|
!RSPT expec <1.4|H|1.4> -247.398186033579
|
|
|
|
Correlation energy -0.95811834
|
|
!RSPT3 STATE 1.4 Energy -247.585650781296
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3698.34 500 700 610 900 950 970 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
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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
|
|
CPU TIMES * 1113.19 305.39 216.02 290.83 223.97 17.34 59.52 0.01
|
|
REAL TIME * 1138.90 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.585650781296
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-247.58565078 -247.78893092 -247.58725908 -247.78965210 -246.62753244
|
|
**********************************************************************************************************************************
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|
Molpro calculation terminated
|