1319 lines
56 KiB
Plaintext
1319 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196554/molpro.KHBweU0Xx4/
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Global scratch directory : /state/partition1/1196554/molpro.KHBweU0Xx4/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196554/molpro.KHBweU0Xx4/
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id : irsamc
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Nodes nprocs
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compute-12-2.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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***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1,1B2 calculation adding 3 3px
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memory,2000,m
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file,2,pyrim_sa2cas9_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,6,7,3
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closed,11,0,7,0
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wf,42,1,0
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wf,42,3,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1,1B2 calculation adding 3 3px
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64 bit serial version DATE: 27-Jan-22 TIME: 09:58:36
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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 pyrim_sa2cas9_avtz_b2.wfu assigned. Implementation=df Size= 20.42 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) = -0.93730291 -0.83519685
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.90358670
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_HOMO = 2.20000000
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_EHOMO = -0.37562401
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_LUMO = 2.40000000
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_ELUMO = 0.10404063
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_ENERGY(1:2) = -262.86770286 -262.67384560
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.25154022
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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 = 22-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 09:39:23
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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) = 1.42743509 1.42743509
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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) = -2.24155828 -2.24155828
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_TRDMX = -0.00000000
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_TRDMY = -0.37489154
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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 20.42 500 610 700 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 0.02
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REAL TIME * 0.18 SEC
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DISK USED * 31.91 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 2.415183500
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2 C 6.00 0.000000000 0.000000000 -2.604108850
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3 C 6.00 0.000000000 2.232725610 -1.228694020
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4 C 6.00 0.000000000 -2.232725610 -1.228694020
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5 N 7.00 0.000000000 2.262141960 1.296197420
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6 N 7.00 0.000000000 -2.262141960 1.296197420
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7 H 1.00 0.000000000 0.000000000 4.457802560
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8 H 1.00 0.000000000 0.000000000 -4.641209420
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9 H 1.00 0.000000000 4.051493410 -2.163517480
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10 H 1.00 0.000000000 -4.051493410 -2.163517480
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Bond lengths in Bohr (Angstrom)
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1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
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( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
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2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
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( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
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Bond angles
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1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
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2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
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4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
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6- 1- 7 116.31965816 6- 4-10 116.53508949
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 209.25154022
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Eigenvalues of metric
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1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
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2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
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3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
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4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3212.837 MB (compressed) written to integral file ( 58.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.72 SEC, REAL TIME: 15.90 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.35 SEC, REAL TIME: 8.28 SEC
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FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 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 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 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 * 49.00 48.88 0.02
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REAL TIME * 57.68 SEC
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DISK USED * 9.51 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: 9 ( 0 6 0 3 )
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Number of external orbitals: 341 ( 125 65 101 50 )
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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: 1292 (3560 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 1
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Number of CSFs: 1228 (3496 determinants, 7056 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2622 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 540 active/virtual )
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Total number of variables: 9678
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 18 48 0 -262.77077423 -262.77077423 -0.00000000 0.00002131 0.00000001 0.00000003 0.27E-04 7.69
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07)
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Final energy: -262.77077423
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99909
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2.1 2.00000 0.00000 1 1 s 1.00079
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3.1 2.00000 0.00000 3 1 s 1.00048
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4.1 2.00000 0.00000 2 1 s 0.99996
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5.1 2.00000 0.00000 1 2 s 0.42455 2 4 s -0.30584 3 2 s 0.38723 5 2 s 0.65952
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8 3 s 0.30934 9 3 s -0.31360
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6.1 2.00000 0.00000 1 2 s -0.37993 2 2 s 0.60623 3 2 s 0.51600
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7.1 2.00000 0.00000 1 2 s 0.48845 2 2 s 0.42186 3 1 pz -0.34128 5 1 pz 0.36343
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7 1 s 0.29167 8 3 s -0.26269
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8.1 2.00000 0.00000 1 1 pz 0.34585 3 1 py 0.46782 5 1 py 0.27058 7 1 s 0.36316
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9 1 s 0.53222
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9.1 2.00000 0.00000 1 1 pz 0.26207 2 1 pz 0.55035 3 2 s 0.31116 5 2 s -0.30162
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7 1 s 0.36107 8 1 s -0.66286
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10.1 2.00000 0.00000 1 1 pz 0.49230 3 1 pz 0.31241 3 1 py -0.30431 5 1 py 0.45071
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7 1 s 0.42284 7 3 s -0.29429 9 1 s -0.52804 9 3 s 0.33792
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11.1 2.00000 0.00000 2 1 pz 0.29429 3 1 pz -0.37786 5 2 s 0.35746 5 1 pz 0.58806
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5 1 py 0.35870 7 1 s -0.36288 8 1 s -0.29713
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1.2 1.00000 0.00000 1 1 px 0.34417 2 1 px 0.29700 3 1 px 0.43858 5 1 px 0.50349
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2.2 1.00000 0.00000 1 1 px -0.45959 2 1 px 0.54526 3 1 px 0.36183 5 1 px -0.35898
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3.2 1.00000 0.00000 1 1 px 0.67256 2 1 px 0.53403 3 1 px -0.45825 5 1 px -0.43691
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4.2 1.00000 0.00000 1 1 px -0.48532 2 1 px 0.54935 3 1 px -0.74229 5 1 px 0.79912
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5.2 1.00000 0.00000 2 1 px -1.05992 2 3 px 0.99440 5 1 px 0.53252 5 3 px -0.39939
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6.2 1.00000 0.00000 1 1 px -0.66795 2 1 px -0.30508 2 3 px 0.52628 3 1 px -0.61125
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5 1 px -0.77606 5 3 px 0.98892
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1.3 2.00000 0.00000 5 1 s 0.99875
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2.3 2.00000 0.00000 3 1 s 1.00048
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3.3 2.00000 0.00000 1 1 py 0.26091 3 2 s 0.45716 5 2 s 0.77688
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4.3 2.00000 0.00000 1 1 py -0.34189 2 1 py 0.31621 3 2 s 0.67253 5 2 s -0.33225
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5 1 pz -0.28719 9 1 s 0.39565
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5.3 2.00000 0.00000 1 1 py -0.39965 2 1 py -0.40904 3 1 pz 0.55982 5 1 py 0.30270
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5 1 pz -0.49374
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6.3 2.00000 0.00000 2 1 py -0.34806 3 4 s 0.28470 3 1 py 0.65422 5 1 pz 0.31841
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9 1 s 0.63952 9 3 s -0.31881
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7.3 2.00000 0.00000 1 1 py -0.30248 2 1 py 0.30509 3 1 py -0.26329 5 1 py 0.74782
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5 1 pz 0.27228 9 1 s -0.32614
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1.4 1.00000 0.00000 3 1 px 0.55089 5 1 px 0.67660
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2.4 1.00000 0.00000 3 1 px 0.78356 5 1 px -0.66320
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3.4 1.00000 0.00000 1 2 d2- 0.26109 5 1 px -1.18540 5 3 px 0.89597 5 4 px 0.33974
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CI Coefficients of symmetry 1
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=============================
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220000 200 0.93962157
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220000 020 -0.13596784
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202000 200 -0.13410891
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2aa000 bb0 0.09265615
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2bb000 aa0 0.09265615
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2ab000 ab0 -0.07712056
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2ba000 ba0 -0.07712056
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a20a00 bb0 0.06340139
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b20b00 aa0 0.06340139
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baab00 200 -0.06034724
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abba00 200 -0.06034724
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Energy: -262.86770284
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CI Coefficients of symmetry 3
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=============================
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2b0000 2a0 -0.49897515
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2a0000 2b0 0.49897515
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22a000 b00 0.38344410
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22b000 a00 -0.38344410
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b20000 a20 0.11280780
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a20000 b20 -0.11280780
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aba000 2b0 -0.11097067
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bab000 2a0 -0.11097067
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200a00 2b0 0.10641237
|
|
200b00 2a0 -0.10641237
|
|
baa000 2b0 0.10327594
|
|
abb000 2a0 0.10327594
|
|
a22000 b00 0.09742012
|
|
b22000 a00 -0.09742012
|
|
2aab00 b00 0.09726459
|
|
2bba00 a00 0.09726459
|
|
220a00 0b0 -0.09404784
|
|
220b00 0a0 0.09404784
|
|
2bab00 a00 -0.08849348
|
|
2aba00 b00 -0.08849348
|
|
0a2000 2b0 -0.05548906
|
|
0b2000 2a0 0.05548906
|
|
2b0200 0a0 0.05140970
|
|
2a0200 0b0 -0.05140970
|
|
02a000 b20 -0.05094960
|
|
02b000 a20 0.05094960
|
|
|
|
Energy: -262.67384562
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.867702836911
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.55749316
|
|
One electron energy -769.67898584
|
|
Two electron energy 297.55974278
|
|
Virial ratio 2.00118149
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93730358
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.38223204
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -262.673845624947
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.06713944
|
|
One electron energy -769.50413469
|
|
Two electron energy 297.57874885
|
|
Virial ratio 1.99850497
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.83519636
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.12271835
|
|
|
|
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> -0.937303583702 au = -2.382232042266 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.835196355888 au = -2.122718354199 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.374892602103 au = -0.952819539652 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57238 5 1 s 0.99909
|
|
2.1 2.00000 -11.29800 1 1 s 1.00079
|
|
3.1 2.00000 -11.27625 3 1 s 1.00048
|
|
4.1 2.00000 -11.24737 2 1 s 0.99996
|
|
5.1 2.00000 -1.31190 1 2 s 0.42455 2 4 s -0.30584 3 2 s 0.38723 5 2 s 0.65952
|
|
8 3 s 0.30934 9 3 s -0.31360
|
|
6.1 2.00000 -1.07143 1 2 s -0.37993 2 2 s 0.60623 3 2 s 0.51600
|
|
7.1 2.00000 -0.88909 1 2 s 0.48845 2 2 s 0.42186 3 1 pz -0.34128 5 1 pz 0.36343
|
|
7 1 s 0.29167 8 3 s -0.26269
|
|
8.1 2.00000 -0.73390 1 1 pz 0.34585 3 1 py 0.46782 5 1 py 0.27058 7 1 s 0.36316
|
|
9 1 s 0.53222
|
|
9.1 2.00000 -0.65186 1 1 pz 0.26207 2 1 pz 0.55035 3 2 s 0.31116 5 2 s -0.30162
|
|
7 1 s 0.36107 8 1 s -0.66286
|
|
10.1 2.00000 -0.58200 1 1 pz 0.49230 3 1 pz 0.31241 3 1 py -0.30431 5 1 py 0.45071
|
|
7 1 s 0.42284 7 3 s -0.29429 9 1 s -0.52804 9 3 s 0.33792
|
|
11.1 2.00000 -0.47502 2 1 pz 0.29429 3 1 pz -0.37786 5 2 s 0.35746 5 1 pz 0.58806
|
|
5 1 py 0.35870 7 1 s -0.36288 8 1 s -0.29713
|
|
1.2 1.91054 -0.55228 1 1 px 0.35816 2 1 px 0.25129 3 1 px 0.40938 5 1 px 0.52145
|
|
2.2 1.61723 -0.33344 1 1 px -0.42617 2 1 px 0.53915 3 1 px 0.39435 5 1 px -0.31681
|
|
3.2 0.26914 0.09429 1 1 px 0.67496 2 1 px 0.43162 3 1 px -0.48449 5 1 px -0.35270
|
|
4.2 0.07416 0.36169 1 1 px -0.56043 2 1 px 0.53461 3 1 px -0.77872 5 1 px 0.72165
|
|
5.2 0.00499 0.52576 1 1 px -0.42504 2 1 px -1.04466 2 3 px 1.06183 2 4 px 0.25282
|
|
3 1 px -0.48647 5 3 px 0.40401
|
|
6.2 0.00554 0.71995 1 1 px -0.45928 2 1 px 0.52129 2 3 px -0.30685 3 1 px -0.29470
|
|
5 1 px -1.02609 5 3 px 0.98577
|
|
1.3 2.00000 -15.57240 5 1 s 0.99875
|
|
2.3 2.00000 -11.27623 3 1 s 1.00048
|
|
3.3 2.00000 -1.19453 1 1 py 0.26091 3 2 s 0.45716 5 2 s 0.77688
|
|
4.3 2.00000 -0.89146 1 1 py -0.34189 2 1 py 0.31621 3 2 s 0.67253 5 2 s -0.33225
|
|
5 1 pz -0.28719 9 1 s 0.39565
|
|
5.3 2.00000 -0.69878 1 1 py -0.39965 2 1 py -0.40904 3 1 pz 0.55982 5 1 py 0.30270
|
|
5 1 pz -0.49374
|
|
6.3 2.00000 -0.58964 2 1 py -0.34806 3 4 s 0.28470 3 1 py 0.65422 5 1 pz 0.31841
|
|
9 1 s 0.63952 9 3 s -0.31881
|
|
7.3 2.00000 -0.41749 1 1 py -0.30248 2 1 py 0.30509 3 1 py -0.26329 5 1 py 0.74782
|
|
5 1 pz 0.27228 9 1 s -0.32614
|
|
1.4 1.72512 -0.38758 3 1 px 0.53689 5 1 px 0.66754
|
|
2.4 0.38522 0.05829 3 1 px 0.78934 5 1 px -0.53558
|
|
3.4 0.00807 0.80779 1 2 d2- 0.25625 5 1 px -1.25314 5 3 px 0.88604 5 4 px 0.32861
|
|
|
|
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
|
|
=============================
|
|
|
|
220000 200 0.93932676
|
|
220000 020 -0.13095959
|
|
202000 200 -0.12749346
|
|
2aa000 bb0 0.09012956
|
|
2bb000 aa0 0.09012956
|
|
2ab000 ab0 -0.07653048
|
|
2ba000 ba0 -0.07653048
|
|
a20a00 bb0 0.06171988
|
|
b20b00 aa0 0.06171988
|
|
baab00 200 -0.05848237
|
|
abba00 200 -0.05848237
|
|
200000 220 -0.05150115
|
|
|
|
Energy: -262.86770284
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2b0000 2a0 -0.49516851
|
|
2a0000 2b0 0.49516851
|
|
22a000 b00 0.38467598
|
|
22b000 a00 -0.38467598
|
|
200a00 2b0 0.10949428
|
|
200b00 2a0 -0.10949428
|
|
b20000 a20 0.10913739
|
|
a20000 b20 -0.10913739
|
|
aba000 2b0 -0.10580119
|
|
bab000 2a0 -0.10580119
|
|
baa000 2b0 0.10367751
|
|
abb000 2a0 0.10367751
|
|
220a00 0b0 -0.09266147
|
|
220b00 0a0 0.09266147
|
|
2aab00 b00 0.09220385
|
|
2bba00 a00 0.09220385
|
|
a22000 b00 0.09149985
|
|
b22000 a00 -0.09149985
|
|
2bab00 a00 -0.08689821
|
|
2aba00 b00 -0.08689821
|
|
0a2000 2b0 -0.05283662
|
|
0b2000 2a0 0.05283662
|
|
|
|
Energy: -262.67384562
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 62.60 13.60 48.88 0.02
|
|
REAL TIME * 72.37 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 5.22 sec, npass= 1 Memory used: 8.38 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.86770284
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06153176
|
|
Zeroth-order valence energy: -21.55553259
|
|
Zeroth-order total energy: -134.36552413
|
|
First-order energy: -128.50217871
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07435025 -0.02230508 -262.89000791 -0.02230508 -0.86293983 0.74D-01 0.16D+00 179.71
|
|
2 1 1 1.23103487 -0.93274910 -263.80045194 -0.91044403 0.00185896 0.13D-03 0.39D-03 370.22
|
|
3 1 1 1.23070947 -0.93425916 -263.80196199 -0.00151005 -0.00130411 0.12D-04 0.24D-05 559.78
|
|
4 1 1 1.23082131 -0.93432944 -263.80203228 -0.00007029 0.00005438 0.98D-07 0.35D-06 750.03
|
|
5 1 1 1.23083652 -0.93433521 -263.80203805 -0.00000577 -0.00003135 0.17D-07 0.36D-08 941.40
|
|
6 1 1 1.23083901 -0.93433601 -263.80203884 -0.00000080 0.00000154 0.22D-09 0.62D-09 1175.43
|
|
7 1 1 1.23083976 -0.93433623 -263.80203907 -0.00000023 -0.00000104 0.36D-10 0.11D-10 1399.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23083976 -0.86508430 -263.73278714
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00679914 0.00297393
|
|
Space S -0.19510433 0.07322152
|
|
Space P -0.66318083 0.15464432
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.2%
|
|
S 9.2% 5.8%
|
|
P 0.0% 71.8% 0.1%
|
|
|
|
Initialization: 1.9%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 1399.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00297393 gnorms= 0.07322152 gnormp= 0.15464432 gnorm= 1.23083976
|
|
ecorri= -0.00679914 ecorrs= -0.19510433 ecorrp= -0.66318083 ecorr= -0.93433623
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9393268
|
|
22222222//00022222\\0 0.1561090
|
|
222222222000022222020 -0.1309596
|
|
222222220200022222200 -0.1274932
|
|
2222222/20/0022222\\0 0.1069020
|
|
2222222/\/\0022222200 0.0988634
|
|
22222222/\00022222/\0 -0.0629315
|
|
222222220000022222220 -0.0515010
|
|
|
|
|
|
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 0.00297393 -0.00679914 0.91964942
|
|
Singles 0.07322152 -0.19510433 -0.42144574
|
|
Pairs 0.15464432 -0.66318087 -1.43253992
|
|
Total 1.23083976 -0.86508434 -0.93433623
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86770284
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.12575426
|
|
One electron energy -769.22176451
|
|
Two electron energy 296.16818522
|
|
Virial quotient -1.00257020
|
|
Correlation energy -0.93433623
|
|
!RSPT2 STATE 1.1 Energy -263.802039070229
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92570613
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.35275618
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.643529507803
|
|
|
|
Correlation energy -0.95491841
|
|
!RSPT3 STATE 1.1 Energy -263.822621245328
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 9600.61 9538.01 13.60 48.88 0.02
|
|
REAL TIME * 9635.89 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 746 conf 1228 CSFs
|
|
N elec internal: 248928 conf 971712 CSFs
|
|
N-1 el internal: 189414 conf 1157562 CSFs
|
|
N-2 el internal: 69186 conf 628878 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67384562
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1157562
|
|
|
|
Number of internal configurations: 449314
|
|
Number of singly external configurations: 70504248
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 77385757
|
|
Total number of uncontracted configurations: 9991123284
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06153176
|
|
Zeroth-order valence energy: -20.87675943
|
|
Zeroth-order total energy: -133.68675096
|
|
First-order energy: -128.98709466
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4652598 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 1.08300317 -0.02490095 -262.69874657 -0.02490095 -0.86995944 0.83D-01 0.16D+00 202.35
|
|
2 1 1 1.24459201 -0.94330733 -263.61715295 -0.91840638 0.00190182 0.18D-03 0.47D-03 443.81
|
|
3 1 1 1.24422702 -0.94500181 -263.61884743 -0.00169448 -0.00146143 0.18D-04 0.35D-05 691.40
|
|
4 1 1 1.24436490 -0.94509100 -263.61893662 -0.00008919 0.00007057 0.18D-06 0.65D-06 942.89
|
|
5 1 1 1.24438377 -0.94509855 -263.61894418 -0.00000756 -0.00004150 0.43D-07 0.88D-08 1211.57
|
|
6 1 1 1.24438717 -0.94509967 -263.61894530 -0.00000112 0.00000238 0.77D-09 0.23D-08 1466.18
|
|
7 1 1 1.24438843 -0.94510005 -263.61894568 -0.00000038 -0.00000167 0.21D-09 0.61D-10 1699.66
|
|
8 1 1 1.24438858 -0.94510010 -263.61894573 -0.00000005 0.00000010 0.74D-11 0.15D-10 1943.04
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.24438858 -0.87178353 -263.54562915
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00688317 0.00334617
|
|
Space S -0.19261993 0.08174725
|
|
Space P -0.67228043 0.15929516
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 7.7% 5.1%
|
|
P 0.0% 76.4% 0.1%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1943.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00334617 gnorms= 0.08174725 gnormp= 0.15929516 gnorm= 1.24438858
|
|
ecorri= -0.00688317 ecorrs= -0.19261993 ecorrp= -0.67228043 ecorr= -0.94510010
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0000222222\0 0.7002739
|
|
222222222/00022222\00 0.5440142
|
|
2222222/\/000222222\0 -0.2094787
|
|
22222222//\0022222\00 0.1597018
|
|
2222222200/00222222\0 0.1548483
|
|
2222222/2000022222\20 -0.1543434
|
|
2222222220/00222220\0 -0.1310432
|
|
2222222/2200022222\00 0.1294004
|
|
22222222/\/0022222\00 -0.0815926
|
|
22222220/2000222222\0 -0.0747222
|
|
22222222/0200222220\0 -0.0697878
|
|
222222202/00022222\20 -0.0696467
|
|
222222220/20022222\00 -0.0624219
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00334617 -0.00688317 0.93017590
|
|
Singles 0.08174725 -0.19261991 -0.41763832
|
|
Pairs 0.15929516 -0.67228034 -1.45763768
|
|
Total 1.24438858 -0.87178342 -0.94510010
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67384562
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.58250255
|
|
One electron energy -768.98598903
|
|
Two electron energy 296.11550308
|
|
Virial quotient -1.00013826
|
|
Correlation energy -0.94510010
|
|
!RSPT2 STATE 1.3 Energy -263.618945725112
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.82742022
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.10295469
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.438656744321
|
|
|
|
Correlation energy -0.95172222
|
|
!RSPT3 STATE 1.3 Energy -263.625567847654
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 19663.24 10062.63 9538.01 13.60 48.88 0.02
|
|
REAL TIME * 19726.91 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 808 conf 1292 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 199242 conf 1193346 CSFs
|
|
N-2 el internal: 74022 conf 634974 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
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 -262.86770284
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1193346
|
|
|
|
Number of internal configurations: 457592
|
|
Number of singly external configurations: 72564846
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 79454633
|
|
Total number of uncontracted configurations:10091458398
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06153176
|
|
Zeroth-order valence energy: -14.17174425
|
|
Zeroth-order total energy: -126.98173579
|
|
First-order energy: -135.88596705
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 18.30 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07083873 -0.02125162 -262.88895445 -0.02125162 -0.85821865 0.71D-01 0.16D+00 190.58
|
|
2 1 1 1.22679969 -0.92674706 -263.79444989 -0.90549544 0.00184156 0.13D-03 0.37D-03 428.99
|
|
3 1 1 1.22644721 -0.92819288 -263.79589572 -0.00144582 -0.00125452 0.11D-04 0.22D-05 677.99
|
|
4 1 1 1.22655662 -0.92826021 -263.79596304 -0.00006732 0.00005245 0.88D-07 0.31D-06 904.81
|
|
5 1 1 1.22656935 -0.92826512 -263.79596796 -0.00000491 -0.00002931 0.14D-07 0.31D-08 1123.41
|
|
6 1 1 1.22657172 -0.92826587 -263.79596871 -0.00000075 0.00000144 0.17D-09 0.50D-09 1357.90
|
|
7 1 1 1.22657234 -0.92826606 -263.79596890 -0.00000019 -0.00000093 0.27D-10 0.82D-11 1579.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22657234 -0.86029436 -263.72799719
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00665423 0.00282037
|
|
Space S -0.19144040 0.06974512
|
|
Space P -0.66219973 0.15400685
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.0%
|
|
S 8.4% 5.3%
|
|
P 0.0% 73.9% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1579.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282037 gnorms= 0.06974512 gnormp= 0.15400685 gnorm= 1.22657234
|
|
ecorri= -0.00665423 ecorrs= -0.19144040 ecorrp= -0.66219973 ecorr= -0.92826606
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9393268
|
|
22222222//00022222\\0 0.1561090
|
|
222222222000022222020 -0.1309596
|
|
222222220200022222200 -0.1274932
|
|
2222222/20/0022222\\0 0.1069020
|
|
2222222/\/\0022222200 0.0988634
|
|
22222222/\00022222/\0 -0.0629315
|
|
222222220000022222220 -0.0515010
|
|
|
|
|
|
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 0.00282037 -0.00665423 0.91390614
|
|
Singles 0.06974512 -0.19144041 -0.41313215
|
|
Pairs 0.15400685 -0.66219976 -1.42904005
|
|
Total 1.22657234 -0.86029439 -0.92826606
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86770284
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.12043622
|
|
One electron energy -769.22530664
|
|
Two electron energy 296.17779753
|
|
Virial quotient -1.00256739
|
|
Correlation energy -0.92826606
|
|
!RSPT2 STATE 1.1 Energy -263.795968896805
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92713988
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.35640016
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.646320118018
|
|
|
|
Correlation energy -0.95503050
|
|
!RSPT3 STATE 1.1 Energy -263.822733341416
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 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 * 29376.85 9713.61 10062.63 9538.01 13.60 48.88 0.02
|
|
REAL TIME * 29465.34 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 746 conf 1228 CSFs
|
|
N elec internal: 248928 conf 971712 CSFs
|
|
N-1 el internal: 189414 conf 1157562 CSFs
|
|
N-2 el internal: 69186 conf 628878 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 9 ( 0 6 0 3 )
|
|
Number of external orbitals: 341 ( 125 65 101 50 )
|
|
|
|
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: 11
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.67384562
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1157562
|
|
|
|
Number of internal configurations: 449314
|
|
Number of singly external configurations: 70504248
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 77385757
|
|
Total number of uncontracted configurations: 9991123284
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06153176
|
|
Zeroth-order valence energy: -13.83604014
|
|
Zeroth-order total energy: -126.64603168
|
|
First-order energy: -136.02781395
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 20.47 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4652598 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 1.06847586 -0.02054276 -262.69438838 -0.02054276 -0.85341829 0.68D-01 0.16D+00 203.77
|
|
2 1 1 1.22694614 -0.92148271 -263.59532833 -0.90093995 0.00182918 0.15D-03 0.39D-03 459.56
|
|
3 1 1 1.22649744 -0.92295671 -263.59680233 -0.00147400 -0.00129079 0.13D-04 0.27D-05 717.60
|
|
4 1 1 1.22662124 -0.92303244 -263.59687806 -0.00007573 0.00006090 0.12D-06 0.40D-06 971.29
|
|
5 1 1 1.22663144 -0.92303681 -263.59688243 -0.00000437 -0.00003301 0.20D-07 0.43D-08 1210.47
|
|
6 1 1 1.22663418 -0.92303769 -263.59688331 -0.00000088 0.00000183 0.27D-09 0.81D-09 1445.56
|
|
7 1 1 1.22663478 -0.92303787 -263.59688349 -0.00000018 -0.00000114 0.52D-10 0.13D-10 1700.26
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22663478 -0.85504743 -263.52889306
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00639819 0.00280059
|
|
Space S -0.18063418 0.06737196
|
|
Space P -0.66801507 0.15646223
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.9%
|
|
S 7.7% 5.0%
|
|
P 0.0% 75.0% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 1700.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00280059 gnorms= 0.06737196 gnormp= 0.15646223 gnorm= 1.22663478
|
|
ecorri= -0.00639819 ecorrs= -0.18063418 ecorrp= -0.66801507 ecorr= -0.92303787
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/0000222222\0 0.7002739
|
|
222222222/00022222\00 0.5440142
|
|
2222222/\/000222222\0 -0.2094787
|
|
22222222//\0022222\00 0.1597018
|
|
2222222200/00222222\0 0.1548483
|
|
2222222/2000022222\20 -0.1543434
|
|
2222222220/00222220\0 -0.1310432
|
|
2222222/2200022222\00 0.1294004
|
|
22222222/\/0022222\00 -0.0815926
|
|
22222220/2000222222\0 -0.0747222
|
|
22222222/0200222220\0 -0.0697878
|
|
222222202/00022222\20 -0.0696467
|
|
222222220/20022222\00 -0.0624219
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00280059 -0.00639819 0.90922404
|
|
Singles 0.06737196 -0.18063419 -0.38999518
|
|
Pairs 0.15646223 -0.66801512 -1.44226672
|
|
Total 1.22663478 -0.85504749 -0.92303787
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.67384562
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.58901808
|
|
One electron energy -769.04020255
|
|
Two electron energy 296.19177883
|
|
Virial quotient -1.00002984
|
|
Correlation energy -0.92303787
|
|
!RSPT2 STATE 1.3 Energy -263.596883491421
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.83475836
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.12160514
|
|
|
|
!RSPT expec <1.3|H|1.3> -263.448373622032
|
|
|
|
Correlation energy -0.95006308
|
|
!RSPT3 STATE 1.3 Energy -263.623908708742
|
|
|
|
|
|
**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2926.08 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 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 * 39196.07 9819.22 9713.61 10062.63 9538.01 13.60 48.88 0.02
|
|
REAL TIME * 39310.54 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.623908708742
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.62390871 -263.82273334 -263.62556785 -263.82262125 -262.67384562
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|