1287 lines
54 KiB
Plaintext
1287 lines
54 KiB
Plaintext
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Working directory : /state/partition4/1196796/molpro.fvxZOcgdJV/
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Global scratch directory : /state/partition4/1196796/molpro.fvxZOcgdJV/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition4/1196796/molpro.fvxZOcgdJV/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyridine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*) calculation
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memory,2000,m
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file,2,pyrid_sa2cas6_avtz_3a1.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,11,0,7,0
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wf,42,1,0
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wf,42,1,2
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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,42,1,2}
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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,42,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.12 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(6,6)/aug-cc-pVTZ 1A1 and triplet 1A1(pi,pi*) calculat
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64 bit serial version DATE: 28-Jan-22 TIME: 14:37:56
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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_sa2cas6_avtz_3a1.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) = -0.87250604 -0.81183619
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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) = -246.85247250 -246.70619075
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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) = 1.43667267 1.43667267
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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 * 0.19 0.02
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REAL TIME * 0.34 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: 15.16 SEC, REAL TIME: 20.03 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.00 SEC, REAL TIME: 10.62 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 * 82.05 81.86 0.02
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REAL TIME * 99.99 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: 6 ( 0 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: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 95 (208 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 93 (113 determinants, 225 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: 2602 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 388 active/virtual )
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Total number of variables: 2923
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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 -246.77933162 -246.77933162 -0.00000000 0.00000019 0.00000000 0.00000000 0.67E-06 8.97
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09)
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Final energy: -246.77933162
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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 1.00044
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3.1 2.00000 0.00000 1 1 s 0.98931
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4.1 2.00000 0.00000 2 1 s 0.98889
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5.1 2.00000 0.00000 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967
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8 3 s 0.37712 10 3 s -0.34321
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6.1 2.00000 0.00000 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575
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7.1 2.00000 0.00000 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565
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4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685
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10 1 s 0.26325
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8.1 2.00000 0.00000 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983
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7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772
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9.1 2.00000 0.00000 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824
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4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608
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10.1 2.00000 0.00000 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315
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6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236
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11.1 2.00000 0.00000 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946
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10 1 s -0.30991
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1.2 1.00000 0.00000 1 1 px 0.32001 2 1 px 0.43991 4 1 px 0.45977 6 1 px 0.36187
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2.2 1.00000 0.00000 1 1 px -0.48408 2 1 px -0.37305 4 1 px 0.31913 6 1 px 0.51876
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3.2 1.00000 0.00000 1 1 px 0.62030 2 1 px -0.42229 4 1 px -0.45886 6 1 px 0.60831
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4.2 1.00000 0.00000 1 1 px -0.52934 2 1 px 0.76002 4 1 px -0.74344 6 1 px 0.56967
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1.3 2.00000 0.00000 4 1 s 1.00030
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2.3 2.00000 0.00000 2 1 s 1.00004
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3.3 2.00000 0.00000 2 2 s 0.61368 4 2 s 0.66707
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4.3 2.00000 0.00000 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932
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6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206
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5.3 2.00000 0.00000 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456
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6 1 py -0.42706
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6.3 2.00000 0.00000 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481
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4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030
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7.3 2.00000 0.00000 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839
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8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113
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1.4 1.00000 0.00000 2 1 px 0.61253 4 1 px 0.61821
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2.4 1.00000 0.00000 2 1 px -0.72948 4 1 px 0.76003
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 20 0.93824983
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2020 20 -0.15378893
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2200 02 -0.15047184
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2aa0 bb 0.09600232
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2bb0 aa 0.09600232
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2ab0 ab -0.08059723
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2ba0 ba -0.08059723
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baab 20 -0.06647762
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abba 20 -0.06647762
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a20a bb 0.06251294
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b20b aa 0.06251294
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Energy: -246.85247250
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2200 aa 0.72271188
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2aa0 20 -0.58790822
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a20a 20 -0.19458649
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2020 aa -0.12911064
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2aa0 02 0.11632198
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baab aa -0.07612747
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abba aa -0.07170727
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a20a 02 0.06517506
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a02a 20 0.06483831
|
|
a2b0 aa 0.06241967
|
|
a2a0 ab -0.06119097
|
|
2b0a aa 0.06072263
|
|
aaaa bb -0.06022550
|
|
2a0a ba -0.05724966
|
|
22aa 00 -0.05360601
|
|
|
|
Energy: -246.70619075
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -246.852472502750
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.63514209
|
|
One electron energy -742.04439538
|
|
Two electron energy 288.66994552
|
|
Virial ratio 2.00088118
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.87250608
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.21754401
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -246.706190745660
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.06067200
|
|
One electron energy -741.88562535
|
|
Two electron energy 288.65745725
|
|
Virial ratio 1.99856521
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.81183612
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.06334645
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -0.872506083199 au = -2.217544010938 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.811836119734 au = -2.063346445192 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.56210 6 1 s 0.99904
|
|
2.1 2.00000 -11.25376 4 1 s 1.00044
|
|
3.1 2.00000 -11.23695 1 1 s 0.98931
|
|
4.1 2.00000 -11.23113 2 1 s 0.98889
|
|
5.1 2.00000 -1.25490 2 2 s 0.26007 2 4 s -0.28569 4 2 s 0.53992 6 2 s 0.64967
|
|
8 3 s 0.37712 10 3 s -0.34321
|
|
6.1 2.00000 -1.08314 1 2 s 0.57800 2 2 s 0.59330 6 2 s -0.36575
|
|
7.1 2.00000 -0.85231 1 2 s -0.47820 2 2 s 0.25948 2 1 pz 0.35275 4 2 s 0.41565
|
|
4 1 pz -0.26983 4 1 py 0.25827 6 2 s -0.30340 7 1 s -0.30685
|
|
10 1 s 0.26325
|
|
8.1 2.00000 -0.71573 1 1 pz -0.34363 2 1 py 0.33491 4 1 pz 0.29503 4 1 py 0.33983
|
|
7 1 s 0.36143 8 1 s 0.34336 8 3 s -0.33552 10 1 s 0.44772
|
|
9.1 2.00000 -0.64871 2 2 s 0.31487 2 4 s 0.25921 2 5 s 0.26131 2 1 py 0.40824
|
|
4 2 s -0.31868 4 1 py -0.28799 8 1 s 0.65096 10 1 s -0.47608
|
|
10.1 2.00000 -0.56938 1 4 s -0.26130 1 1 pz 0.55293 2 1 pz -0.30438 4 1 pz 0.28315
|
|
6 1 pz 0.35717 7 1 s -0.59404 7 3 s 0.34236
|
|
11.1 2.00000 -0.41749 2 1 pz 0.41160 4 1 pz -0.41896 6 2 s 0.27821 6 1 pz 0.69946
|
|
10 1 s -0.30991
|
|
1.2 1.93004 -0.51863 1 1 px 0.26244 2 1 px 0.39087 4 1 px 0.49166 6 1 px 0.42471
|
|
2.2 1.72691 -0.34960 1 1 px -0.51013 2 1 px -0.42851 4 1 px 0.25466 6 1 px 0.48104
|
|
3.2 0.27918 0.10742 1 1 px 0.63290 2 1 px -0.42717 4 1 px -0.45598 6 1 px 0.59237
|
|
4.2 0.06504 0.38345 1 1 px -0.52158 2 1 px 0.75484 4 1 px -0.74967 6 1 px 0.57617
|
|
1.3 2.00000 -11.25377 4 1 s 1.00030
|
|
2.3 2.00000 -11.23127 2 1 s 1.00004
|
|
3.3 2.00000 -1.02709 2 2 s 0.61368 4 2 s 0.66707
|
|
4.3 2.00000 -0.85137 1 1 py -0.29148 2 2 s -0.53812 4 2 s 0.47493 4 1 pz 0.30932
|
|
6 1 py 0.37510 8 1 s -0.33748 8 3 s 0.27982 10 1 s 0.30206
|
|
5.3 2.00000 -0.65472 1 1 py -0.40523 2 1 pz 0.52941 4 1 py 0.36753 4 1 pz -0.46456
|
|
6 1 py -0.42706
|
|
6.3 2.00000 -0.59280 2 4 s 0.29886 2 1 py 0.44931 2 1 pz -0.35139 4 4 s 0.26481
|
|
4 1 py 0.39878 4 1 pz 0.38524 8 1 s 0.52699 10 1 s 0.50030
|
|
7.3 2.00000 -0.51355 1 1 py -0.43501 2 1 py 0.52069 4 1 py -0.45753 6 1 py 0.31839
|
|
8 1 s 0.49225 10 1 s -0.52866 10 3 s 0.29113
|
|
1.4 1.63640 -0.30428 2 1 px 0.61608 4 1 px 0.61449
|
|
2.4 0.36243 0.10517 2 1 px -0.72648 4 1 px 0.76304
|
|
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
2200 20 0.93818006
|
|
2020 20 -0.15127473
|
|
2200 02 -0.15040673
|
|
2bb0 aa 0.09483280
|
|
2aa0 bb 0.09483280
|
|
2ba0 ba -0.07996071
|
|
2ab0 ab -0.07996071
|
|
baab 20 -0.06516247
|
|
abba 20 -0.06516247
|
|
b20b aa 0.06168400
|
|
a20a bb 0.06168400
|
|
|
|
Energy: -246.85247250
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2200 aa 0.72237893
|
|
2aa0 20 -0.58510935
|
|
a20a 20 -0.19231430
|
|
2020 aa -0.12695554
|
|
2aa0 02 0.11572338
|
|
baab aa -0.07457764
|
|
abba aa -0.06961001
|
|
a20a 02 0.06440405
|
|
a02a 20 0.06374408
|
|
a2a0 ab -0.06201058
|
|
2b0a aa 0.06107660
|
|
aaaa bb -0.06022550
|
|
a2a0 20 -0.05792966
|
|
a2b0 aa 0.05749821
|
|
2a0a ba -0.05704575
|
|
22aa 00 -0.05355306
|
|
|
|
Energy: -246.70619075
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 98.18 16.13 81.86 0.02
|
|
REAL TIME * 121.87 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: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 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: 6.15 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 -246.85247250
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35617986
|
|
Zeroth-order valence energy: -20.69788092
|
|
Zeroth-order total energy: -122.53208342
|
|
First-order energy: -124.32038908
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.06166191 -0.01849857 -246.87097108 -0.01849857 -0.84439212 0.62D-01 0.17D+00 9.82
|
|
2 1 1 1.23344200 -0.91567420 -247.76814670 -0.89717562 0.00110956 0.53D-04 0.14D-03 14.34
|
|
3 1 1 1.23290369 -0.91604748 -247.76851999 -0.00037329 -0.00041953 0.81D-06 0.15D-06 18.77
|
|
4 1 1 1.23295264 -0.91606427 -247.76853677 -0.00001678 0.00000515 0.12D-08 0.32D-08 23.15
|
|
5 1 1 1.23295187 -0.91606402 -247.76853652 0.00000025 -0.00000165 0.28D-10 0.61D-11 27.54
|
|
6 1 1 1.23295206 -0.91606407 -247.76853657 -0.00000005 0.00000002 0.73D-13 0.16D-12 32.14
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23295206 -0.84617845 -247.69865096
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00440081 0.00205188
|
|
Space S -0.15018979 0.06074092
|
|
Space P -0.69158786 0.17015926
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.3%
|
|
S 6.4% 3.6%
|
|
P 0.2% 56.0% 2.6%
|
|
|
|
Initialization: 27.3%
|
|
Other: 1.5%
|
|
|
|
Total CPU: 32.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205188 gnorms= 0.06074092 gnormp= 0.17015926 gnorm= 1.23295206
|
|
ecorri= -0.00440081 ecorrs= -0.15018979 ecorrp= -0.69158786 ecorr= -0.91606407
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9381800
|
|
22222222//022222\\ 0.1642553
|
|
222222220202222220 -0.1512745
|
|
222222222002222202 -0.1504071
|
|
2222222/\/\2222220 0.1126476
|
|
2222222/20/22222\\ 0.1068400
|
|
22222222/\022222/\ -0.0650881
|
|
|
|
|
|
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 0.00205188 -0.00440081 0.90653551
|
|
Singles 0.06074092 -0.15018979 -0.32518783
|
|
Pairs 0.17015926 -0.69158784 -1.49741175
|
|
Total 1.23295206 -0.84617843 -0.91606407
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85247250
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.16428556
|
|
One electron energy -741.57113475
|
|
Two electron energy 287.28062082
|
|
Virial quotient -1.00244473
|
|
Correlation energy -0.91606407
|
|
!RSPT2 STATE 1.1 Energy -247.768536574357
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86485871
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.19810761
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.613572935721
|
|
|
|
Correlation energy -0.93840034
|
|
!RSPT3 STATE 1.1 Energy -247.790872839231
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 230.13 131.95 16.13 81.86 0.02
|
|
REAL TIME * 257.00 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 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: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.70619075
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
|
|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35617986
|
|
Zeroth-order valence energy: -20.09066141
|
|
Zeroth-order total energy: -121.92486392
|
|
First-order energy: -124.78132683
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.06166480 -0.01849944 -246.72469019 -0.01849944 -0.83913023 0.62D-01 0.18D+00 1.96
|
|
2 1 1 1.23827929 -0.91260879 -247.61879954 -0.89410935 0.00059611 0.72D-04 0.12D-03 9.30
|
|
3 1 1 1.23808231 -0.91301598 -247.61920672 -0.00040719 -0.00033304 0.90D-06 0.25D-06 16.68
|
|
4 1 1 1.23815429 -0.91303968 -247.61923042 -0.00002370 0.00000303 0.32D-08 0.45D-08 24.20
|
|
5 1 1 1.23815483 -0.91303983 -247.61923057 -0.00000015 -0.00000151 0.72D-10 0.20D-10 31.27
|
|
6 1 1 1.23815525 -0.91303995 -247.61923070 -0.00000012 0.00000002 0.42D-12 0.58D-12 38.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23815525 -0.84159338 -247.54778412
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00395190 0.00197836
|
|
Space S -0.13813204 0.06126782
|
|
Space P -0.69950944 0.17490907
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 7.3% 7.5%
|
|
P 0.3% 77.1% 2.2%
|
|
|
|
Initialization: 1.1%
|
|
Other: 1.6%
|
|
|
|
Total CPU: 38.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00197836 gnorms= 0.06126782 gnormp= 0.17490907 gnorm= 1.23815525
|
|
ecorri= -0.00395190 ecorrs= -0.13813204 ecorrp= -0.69950944 ecorr= -0.91303995
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222// 0.7223793
|
|
22222222//02222220 -0.5851089
|
|
2222222/20/2222220 -0.1923141
|
|
2222222202022222// -0.1269557
|
|
22222222//02222202 0.1157232
|
|
2222222/\/\22222// 0.1107537
|
|
2222222////22222\\ -0.0777505
|
|
22222222/0/22222\/ -0.0748738
|
|
2222222/2/022222/\ -0.0716039
|
|
2222222/20/2222202 0.0644039
|
|
2222222/02/2222220 0.0637439
|
|
2222222/2/02222220 -0.0579293
|
|
222222222//2222200 -0.0535532
|
|
|
|
|
|
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 0.00197836 -0.00395190 0.90446515
|
|
Singles 0.06126782 -0.13813203 -0.29971735
|
|
Pairs 0.17490907 -0.69950942 -1.51778775
|
|
Total 1.23815525 -0.84159335 -0.91303995
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.70619075
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.56763167
|
|
One electron energy -741.42015477
|
|
Two electron energy 287.27894672
|
|
Virial quotient -1.00020842
|
|
Correlation energy -0.91303995
|
|
!RSPT2 STATE 1.1 Energy -247.619230698232
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80637455
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.04946542
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.457075635021
|
|
|
|
Correlation energy -0.92971206
|
|
!RSPT3 STATE 1.1 Energy -247.635902809082
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 414.38 184.25 131.95 16.13 81.86 0.02
|
|
REAL TIME * 444.32 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: 77 conf 95 CSFs
|
|
N elec internal: 8673 conf 17815 CSFs
|
|
N-1 el internal: 11646 conf 40362 CSFs
|
|
N-2 el internal: 7608 conf 40722 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: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 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 -246.85247250
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 40362
|
|
|
|
Number of internal configurations: 7705
|
|
Number of singly external configurations: 2778668
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 8308103
|
|
Total number of uncontracted configurations: 736778066
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35617986
|
|
Zeroth-order valence energy: -13.31613127
|
|
Zeroth-order total energy: -115.15033377
|
|
First-order energy: -131.70213873
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4067578 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 531330 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 1.05823645 -0.01747093 -246.86994344 -0.01747093 -0.83954511 0.58D-01 0.17D+00 1.47
|
|
2 1 1 1.22901695 -0.90952783 -247.76200033 -0.89205690 0.00106694 0.47D-04 0.13D-03 5.90
|
|
3 1 1 1.22849605 -0.90987510 -247.76234760 -0.00034727 -0.00039378 0.69D-06 0.14D-06 10.36
|
|
4 1 1 1.22854240 -0.90989091 -247.76236341 -0.00001581 0.00000468 0.10D-08 0.26D-08 14.81
|
|
5 1 1 1.22854165 -0.90989067 -247.76236317 0.00000024 -0.00000148 0.22D-10 0.53D-11 19.01
|
|
6 1 1 1.22854182 -0.90989071 -247.76236322 -0.00000005 0.00000002 0.59D-13 0.12D-12 23.50
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22854182 -0.84132817 -247.69380067
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00428813 0.00193319
|
|
Space S -0.14679719 0.05739330
|
|
Space P -0.69024285 0.16921534
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.3%
|
|
S 8.6% 4.9%
|
|
P 0.3% 75.4% 3.5%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 23.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00193319 gnorms= 0.05739330 gnormp= 0.16921534 gnorm= 1.22854182
|
|
ecorri= -0.00428813 ecorrs= -0.14679719 ecorrp= -0.69024285 ecorr= -0.90989071
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9381800
|
|
22222222//022222\\ 0.1642553
|
|
222222220202222220 -0.1512745
|
|
222222222002222202 -0.1504071
|
|
2222222/\/\2222220 0.1126476
|
|
2222222/20/22222\\ 0.1068400
|
|
22222222/\022222/\ -0.0650881
|
|
|
|
|
|
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 0.00193319 -0.00428813 0.90061552
|
|
Singles 0.05739330 -0.14679718 -0.31752032
|
|
Pairs 0.16921534 -0.69024283 -1.49298591
|
|
Total 1.22854182 -0.84132815 -0.90989071
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85247250
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.16426835
|
|
One electron energy -741.58690325
|
|
Two electron energy 287.30256268
|
|
Virial quotient -1.00241983
|
|
Correlation energy -0.90989071
|
|
!RSPT2 STATE 1.1 Energy -247.762363217530
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86618195
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.20147072
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.616237391865
|
|
|
|
Correlation energy -0.93831710
|
|
!RSPT3 STATE 1.1 Energy -247.790789606905
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 536.77 122.38 184.25 131.95 16.13 81.86 0.02
|
|
REAL TIME * 568.84 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 57 conf 93 CSFs
|
|
N elec internal: 8473 conf 26757 CSFs
|
|
N-1 el internal: 11022 conf 67806 CSFs
|
|
N-2 el internal: 5952 conf 70818 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: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 6 ( 0 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: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.70619075
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-03
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 67806
|
|
|
|
Number of internal configurations: 11583
|
|
Number of singly external configurations: 4650828
|
|
Number of doubly external configurations: 5521730
|
|
Total number of contracted configurations: 10184141
|
|
Total number of uncontracted configurations: 1280731280
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.21D-02 FXMAX= 0.28D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35617986
|
|
Zeroth-order valence energy: -13.02371208
|
|
Zeroth-order total energy: -114.85791458
|
|
First-order energy: -131.84827616
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 4483431 words, CPU-Time: 0.13 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 614749 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 1.05119087 -0.01535726 -246.72154801 -0.01535726 -0.82513230 0.51D-01 0.17D+00 1.92
|
|
2 1 1 1.22403062 -0.89421069 -247.60040144 -0.87885343 0.00058136 0.52D-04 0.94D-04 9.05
|
|
3 1 1 1.22378440 -0.89453084 -247.60072158 -0.00032014 -0.00028084 0.52D-06 0.16D-06 16.22
|
|
4 1 1 1.22384070 -0.89454925 -247.60073999 -0.00001841 0.00000245 0.13D-08 0.23D-08 23.39
|
|
5 1 1 1.22384072 -0.89454924 -247.60073999 0.00000001 -0.00000109 0.23D-10 0.74D-11 30.51
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.22384072 -0.82739703 -247.53358777
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00367977 0.00169252
|
|
Space S -0.12935401 0.05080775
|
|
Space P -0.69436324 0.17134046
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.6%
|
|
S 7.5% 7.5%
|
|
P 0.3% 75.8% 2.2%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 30.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00169252 gnorms= 0.05080775 gnormp= 0.17134046 gnorm= 1.22384072
|
|
ecorri= -0.00367977 ecorrs= -0.12935401 ecorrp= -0.69436324 ecorr= -0.89454924
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220022222// 0.7223793
|
|
22222222//02222220 -0.5851089
|
|
2222222/20/2222220 -0.1923141
|
|
2222222202022222// -0.1269557
|
|
22222222//02222202 0.1157232
|
|
2222222/\/\22222// 0.1107537
|
|
2222222////22222\\ -0.0777505
|
|
22222222/0/22222\/ -0.0748738
|
|
2222222/2/022222/\ -0.0716039
|
|
2222222/20/2222202 0.0644039
|
|
2222222/02/2222220 0.0637439
|
|
2222222/2/02222220 -0.0579293
|
|
222222222//2222200 -0.0535532
|
|
|
|
|
|
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 0.00169252 -0.00367976 0.88659240
|
|
Singles 0.05080775 -0.12935401 -0.27970498
|
|
Pairs 0.17134046 -0.69436324 -1.50143666
|
|
Total 1.22384072 -0.82739702 -0.89454924
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.70619075
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.57480742
|
|
One electron energy -741.46656210
|
|
Two electron energy 287.34384476
|
|
Virial quotient -1.00010475
|
|
Correlation energy -0.89454924
|
|
!RSPT2 STATE 1.1 Energy -247.600739987614
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.80964151
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.05776867
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.463582789277
|
|
|
|
Correlation energy -0.92692743
|
|
!RSPT3 STATE 1.1 Energy -247.633118171992
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 713.17 176.39 122.38 184.25 131.95 16.13 81.86 0.02
|
|
REAL TIME * 747.59 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -247.633118171992
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-247.63311817 -247.79078961 -247.63590281 -247.79087284 -246.70619075
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|