1298 lines
56 KiB
Plaintext
1298 lines
56 KiB
Plaintext
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Working directory : /state/partition1/1196751/molpro.8FC4kV97QZ/
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Global scratch directory : /state/partition1/1196751/molpro.8FC4kV97QZ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196751/molpro.8FC4kV97QZ/
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id : irsamc
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Nodes nprocs
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compute-12-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation adding 3 3px
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memory,2000,m
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file,2,pyrim_sa2cas9_avtz_3a1.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,42,1,2
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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= 0.00 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 and triplet 1A1 calculation ad
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64 bit serial version DATE: 27-Jan-22 TIME: 22:46:51
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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_3a1.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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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) = -0.93129838 -0.95131174
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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) = -262.86851723 -262.71326446
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -262.79089085
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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) = 1.43974599 1.43974599
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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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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 0.01
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REAL TIME * 0.19 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: 11.94 SEC, REAL TIME: 16.57 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.77 SEC, REAL TIME: 9.78 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 * 50.55 50.43 0.01
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REAL TIME * 59.98 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=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1692 (2268 determinants, 4536 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: 8450
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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 15 42 0 -262.79089085 -262.79089085 -0.00000000 0.00002370 0.00000001 0.00000002 0.35E-06 8.18
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07)
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Final energy: -262.79089085
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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 0.99910
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2.1 2.00000 0.00000 1 1 s 1.00077
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3.1 2.00000 0.00000 3 1 s 1.00051
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4.1 2.00000 0.00000 2 1 s 0.99998
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5.1 2.00000 0.00000 1 2 s 0.42014 2 4 s -0.30665 3 2 s 0.38936 5 2 s 0.66084
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8 3 s 0.30856 9 3 s -0.31323
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6.1 2.00000 0.00000 1 2 s -0.37688 2 2 s 0.60729 3 2 s 0.51385
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7.1 2.00000 0.00000 1 2 s 0.48788 2 2 s 0.41986 3 2 s -0.25006 3 1 pz -0.33932
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5 1 pz 0.36541 7 1 s 0.28673 8 3 s -0.25988
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8.1 2.00000 0.00000 1 1 pz 0.33521 2 1 pz -0.25140 3 1 py 0.47002 5 1 py 0.26735
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7 1 s 0.35453 9 1 s 0.53381
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9.1 2.00000 0.00000 1 1 pz 0.25527 2 1 pz 0.54632 3 2 s 0.31377 5 2 s -0.30416
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7 1 s 0.35731 8 1 s -0.66195
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10.1 2.00000 0.00000 1 1 pz 0.49666 3 1 pz 0.30291 3 1 py -0.30287 5 1 py 0.45755
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7 1 s 0.43042 7 3 s -0.29529 9 1 s -0.51960 9 3 s 0.33728
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11.1 2.00000 0.00000 2 1 pz 0.29242 3 1 pz -0.37927 5 2 s 0.35660 5 1 pz 0.58979
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5 1 py 0.35415 7 1 s -0.37045 8 1 s -0.29626
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1.2 1.00000 0.00000 1 1 px 0.32934 2 1 px 0.29520 3 1 px 0.44900 5 1 px 0.50322
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2.2 1.00000 0.00000 1 1 px -0.47859 2 1 px 0.52839 3 1 px 0.37117 5 1 px -0.35915
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3.2 1.00000 0.00000 1 1 px 0.66033 2 1 px 0.57196 3 1 px -0.44023 5 1 px -0.41445
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4.2 1.00000 0.00000 1 1 px -0.51767 2 1 px 0.53950 3 1 px -0.73143 5 1 px 0.80371
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5.2 1.00000 0.00000 1 1 px -0.53111 2 1 px -0.44450 2 3 px 0.61212 3 1 px -0.74996
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5 1 px -0.64893 5 3 px 0.84391
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6.2 1.00000 0.00000 1 1 px -0.32548 2 1 px 0.98897 2 3 px -0.99297 5 1 px -0.62912
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5 3 px 0.57733
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1.3 2.00000 0.00000 5 1 s 0.99876
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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 0.25800 3 2 s 0.45823 5 2 s 0.77763
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4.3 2.00000 0.00000 1 1 py -0.33816 2 1 py 0.31722 3 2 s 0.67169 5 2 s -0.33549
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5 1 pz -0.28596 9 1 s 0.39680
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5.3 2.00000 0.00000 1 1 py -0.39785 2 1 py -0.40825 3 1 pz 0.55883 5 1 py 0.30424
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5 1 pz -0.49613
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6.3 2.00000 0.00000 2 1 py -0.34728 3 4 s 0.28485 3 1 py 0.65289 5 1 pz 0.32060
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9 1 s 0.63917 9 3 s -0.31849
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7.3 2.00000 0.00000 1 1 py -0.30090 2 1 py 0.30518 3 1 py -0.26402 5 1 py 0.74986
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5 1 pz 0.27129 9 1 s -0.32751
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1.4 1.00000 0.00000 3 1 px 0.56393 5 1 px 0.66605
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2.4 1.00000 0.00000 3 1 px 0.81053 5 1 px -0.72456
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3.4 1.00000 0.00000 3 1 px -0.43953 3 3 px 0.28092 5 1 px -1.14861 5 3 px 0.91523
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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220000 200 0.93914790
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220000 020 -0.13855492
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202000 200 -0.13772538
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2bb000 aa0 0.09246994
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2aa000 bb0 0.09246994
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2ba000 ba0 -0.07618184
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2ab000 ab0 -0.07618184
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b20b00 aa0 0.06399801
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a20a00 bb0 0.06399801
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baab00 200 -0.06085562
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abba00 200 -0.06085562
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Energy: -262.86851723
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2aa000 200 0.74079473
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220000 aa0 -0.56125615
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a20a00 200 0.19078083
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2aa000 020 -0.12702728
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202000 aa0 0.11263691
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baab00 aa0 0.07653727
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aaaa00 bb0 0.06977964
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|
a02a00 200 -0.06565663
|
|
20aa00 200 -0.06376039
|
|
a20a00 020 -0.06300032
|
|
aa0000 220 0.06232939
|
|
aa2000 200 -0.06020020
|
|
22aa00 000 0.05869373
|
|
abba00 aa0 0.05554429
|
|
2a0a00 ba0 0.05383756
|
|
|
|
Energy: -262.71326446
|
|
|
|
|
|
Results for state 1.1 Singlet
|
|
=============================
|
|
!MCSCF STATE 1.1 Singlet Energy -262.868517233242
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.54233631
|
|
One electron energy -769.62319030
|
|
Two electron energy 297.50313285
|
|
Virial ratio 2.00124239
|
|
|
|
!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.93129837
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.36696931
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -262.713264459257
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.07362230
|
|
One electron energy -769.63296303
|
|
Two electron energy 297.66815835
|
|
Virial ratio 1.99863020
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.95131176
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.41783495
|
|
|
|
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> -0.931298369058 au = -2.366969308831 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.951311764692 au = -2.417834954907 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57507 5 1 s 0.99910
|
|
2.1 2.00000 -11.28828 1 1 s 1.00077
|
|
3.1 2.00000 -11.27608 3 1 s 1.00051
|
|
4.1 2.00000 -11.24636 2 1 s 0.99998
|
|
5.1 2.00000 -1.31096 1 2 s 0.42014 2 4 s -0.30665 3 2 s 0.38936 5 2 s 0.66084
|
|
8 3 s 0.30856 9 3 s -0.31323
|
|
6.1 2.00000 -1.07097 1 2 s -0.37688 2 2 s 0.60729 3 2 s 0.51385
|
|
7.1 2.00000 -0.88797 1 2 s 0.48788 2 2 s 0.41986 3 2 s -0.25006 3 1 pz -0.33932
|
|
5 1 pz 0.36541 7 1 s 0.28673 8 3 s -0.25988
|
|
8.1 2.00000 -0.73276 1 1 pz 0.33521 2 1 pz -0.25140 3 1 py 0.47002 5 1 py 0.26735
|
|
7 1 s 0.35453 9 1 s 0.53381
|
|
9.1 2.00000 -0.65099 1 1 pz 0.25527 2 1 pz 0.54632 3 2 s 0.31377 5 2 s -0.30416
|
|
7 1 s 0.35731 8 1 s -0.66195
|
|
10.1 2.00000 -0.58045 1 1 pz 0.49666 3 1 pz 0.30291 3 1 py -0.30287 5 1 py 0.45755
|
|
7 1 s 0.43042 7 3 s -0.29529 9 1 s -0.51960 9 3 s 0.33728
|
|
11.1 2.00000 -0.47504 2 1 pz 0.29242 3 1 pz -0.37927 5 2 s 0.35660 5 1 pz 0.58979
|
|
5 1 py 0.35415 7 1 s -0.37045 8 1 s -0.29626
|
|
1.2 1.92899 -0.55438 1 1 px 0.35353 2 1 px 0.25270 3 1 px 0.41531 5 1 px 0.51993
|
|
2.2 1.62175 -0.33231 1 1 px -0.43534 2 1 px 0.53233 3 1 px 0.39070 5 1 px -0.31556
|
|
3.2 0.37071 0.08187 1 1 px 0.68848 2 1 px 0.47287 3 1 px -0.46914 5 1 px -0.34620
|
|
4.2 0.06514 0.36757 1 1 px -0.55953 2 1 px 0.54867 3 1 px -0.75967 5 1 px 0.74862
|
|
5.2 0.00497 0.52020 1 1 px -0.26501 2 1 px -0.99022 2 3 px 1.06502 3 1 px -0.66407
|
|
5 3 px 0.35017
|
|
6.2 0.00558 0.68845 1 1 px -0.50768 2 1 px 0.55477 2 3 px -0.43976 3 1 px -0.30029
|
|
5 1 px -0.97143 5 3 px 0.95944 5 4 px 0.27297
|
|
1.3 2.00000 -15.57510 5 1 s 0.99876
|
|
2.3 2.00000 -11.27606 3 1 s 1.00048
|
|
3.3 2.00000 -1.19421 1 1 py 0.25800 3 2 s 0.45823 5 2 s 0.77763
|
|
4.3 2.00000 -0.89099 1 1 py -0.33816 2 1 py 0.31722 3 2 s 0.67169 5 2 s -0.33549
|
|
5 1 pz -0.28596 9 1 s 0.39680
|
|
5.3 2.00000 -0.69834 1 1 py -0.39785 2 1 py -0.40825 3 1 pz 0.55883 5 1 py 0.30424
|
|
5 1 pz -0.49613
|
|
6.3 2.00000 -0.58993 2 1 py -0.34728 3 4 s 0.28485 3 1 py 0.65289 5 1 pz 0.32060
|
|
9 1 s 0.63917 9 3 s -0.31849
|
|
7.3 2.00000 -0.41827 1 1 py -0.30090 2 1 py 0.30518 3 1 py -0.26402 5 1 py 0.74986
|
|
5 1 pz 0.27129 9 1 s -0.32751
|
|
1.4 1.73861 -0.38990 3 1 px 0.53653 5 1 px 0.65775
|
|
2.4 0.25839 0.08860 3 1 px 0.86284 5 1 px -0.59291
|
|
3.4 0.00587 0.81133 3 1 px -0.36849 3 3 px 0.28602 5 1 px -1.22627 5 3 px 0.90814
|
|
|
|
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)
|
|
=======================================
|
|
|
|
220000 200 0.93899959
|
|
220000 020 -0.13538506
|
|
202000 200 -0.13259541
|
|
2bb000 aa0 0.09072512
|
|
2aa000 bb0 0.09072512
|
|
2ba000 ba0 -0.07591526
|
|
2ab000 ab0 -0.07591526
|
|
b20b00 aa0 0.06281999
|
|
a20a00 bb0 0.06281999
|
|
abba00 200 -0.05903814
|
|
baab00 200 -0.05903814
|
|
200000 220 -0.05123907
|
|
|
|
Energy: -262.86851723
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa000 200 0.73506287
|
|
220000 aa0 -0.55835735
|
|
a20a00 200 0.18892998
|
|
2aa000 020 -0.12271402
|
|
202000 aa0 0.10886159
|
|
baab00 aa0 0.07466123
|
|
aaaa00 bb0 0.06827480
|
|
20aa00 200 -0.06567855
|
|
a02a00 200 -0.06358396
|
|
aa0000 220 0.06131016
|
|
a20a00 020 -0.06090206
|
|
22aa00 000 0.05842760
|
|
aa2000 200 -0.05757226
|
|
abba00 aa0 0.05401689
|
|
2a0a00 ba0 0.05297266
|
|
|
|
Energy: -262.71326446
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 64.86 14.31 50.43 0.01
|
|
REAL TIME * 75.61 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: 5.26 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 -262.86851723
|
|
|
|
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: 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= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06151054
|
|
Zeroth-order valence energy: -21.58696899
|
|
Zeroth-order total energy: -134.39693931
|
|
First-order energy: -128.47157792
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.62 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 1.07498788 -0.02249636 -262.89101360 -0.02249636 -0.86147716 0.75D-01 0.15D+00 183.12
|
|
2 1 1 1.23034877 -0.93126448 -263.79978171 -0.90876811 0.00178742 0.14D-03 0.43D-03 372.53
|
|
3 1 1 1.23023282 -0.93294923 -263.80146647 -0.00168475 -0.00140303 0.13D-04 0.24D-05 561.38
|
|
4 1 1 1.23034861 -0.93302265 -263.80153989 -0.00007342 0.00005297 0.10D-06 0.38D-06 749.62
|
|
5 1 1 1.23036724 -0.93302954 -263.80154677 -0.00000688 -0.00003308 0.19D-07 0.40D-08 937.62
|
|
6 1 1 1.23036987 -0.93303038 -263.80154761 -0.00000084 0.00000151 0.25D-09 0.69D-09 1125.22
|
|
7 1 1 1.23037078 -0.93303065 -263.80154788 -0.00000027 -0.00000111 0.41D-10 0.13D-10 1314.17
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23037078 -0.86391942 -263.73243665
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00687386 0.00301275
|
|
Space S -0.19688472 0.07390973
|
|
Space P -0.66016083 0.15344830
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.1%
|
|
S 10.1% 5.9%
|
|
P 0.0% 69.5% 0.1%
|
|
|
|
Initialization: 2.0%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 1314.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00301275 gnorms= 0.07390973 gnormp= 0.15344830 gnorm= 1.23037078
|
|
ecorri= -0.00687386 ecorrs= -0.19688472 ecorrp= -0.66016083 ecorr= -0.93303065
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9389996
|
|
22222222//00022222\\0 0.1571406
|
|
222222222000022222020 -0.1353851
|
|
222222220200022222200 -0.1325952
|
|
2222222/20/0022222\\0 0.1088074
|
|
2222222/\/\0022222200 0.1002262
|
|
22222222/\00022222/\0 -0.0611055
|
|
222222220000022222220 -0.0512389
|
|
|
|
|
|
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 0.00301275 -0.00687386 0.91818317
|
|
Singles 0.07390973 -0.19688472 -0.42526994
|
|
Pairs 0.15344830 -0.66016086 -1.42594388
|
|
Total 1.23037078 -0.86391944 -0.93303065
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86851723
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.11857184
|
|
One electron energy -769.19723448
|
|
Two electron energy 296.14414637
|
|
Virial quotient -1.00259570
|
|
Correlation energy -0.93303065
|
|
!RSPT2 STATE 1.1 Energy -263.801547884383
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92567093
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.35266672
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.643967636795
|
|
|
|
Correlation energy -0.95409162
|
|
!RSPT3 STATE 1.1 Energy -263.822608850365
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 8950.01 8885.15 14.31 50.43 0.01
|
|
REAL TIME * 8985.17 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.71326446
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 134841096
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 142082775
|
|
Total number of uncontracted configurations:19408378862
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06151054
|
|
Zeroth-order valence energy: -20.86121968
|
|
Zeroth-order total energy: -133.67118999
|
|
First-order energy: -129.04207446
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.49 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5922962 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 1.07637925 -0.02291377 -262.73617823 -0.02291377 -0.86033695 0.76D-01 0.16D+00 335.41
|
|
2 1 1 1.23586373 -0.93042050 -263.64368496 -0.90750672 0.00188482 0.18D-03 0.46D-03 602.94
|
|
3 1 1 1.23536711 -0.93208219 -263.64534665 -0.00166169 -0.00145671 0.17D-04 0.33D-05 869.88
|
|
4 1 1 1.23550908 -0.93216987 -263.64543433 -0.00008768 0.00006727 0.16D-06 0.55D-06 1136.28
|
|
5 1 1 1.23552616 -0.93217669 -263.64544115 -0.00000682 -0.00003900 0.34D-07 0.67D-08 1402.97
|
|
6 1 1 1.23552934 -0.93217772 -263.64544218 -0.00000103 0.00000220 0.49D-09 0.16D-08 1669.11
|
|
7 1 1 1.23553036 -0.93217803 -263.64544249 -0.00000031 -0.00000149 0.13D-09 0.29D-10 1934.57
|
|
8 1 1 1.23553049 -0.93217807 -263.64544253 -0.00000004 0.00000009 0.27D-11 0.81D-11 2201.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.23553049 -0.86151892 -263.57478338
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00645216 0.00297838
|
|
Space S -0.18700809 0.07517261
|
|
Space P -0.66805867 0.15737949
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.1%
|
|
S 10.8% 12.6%
|
|
P 0.0% 60.8% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.2%
|
|
|
|
Total CPU: 2201.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00297838 gnorms= 0.07517261 gnormp= 0.15737949 gnorm= 1.23553049
|
|
ecorri= -0.00645216 ecorrs= -0.18700809 ecorrp= -0.66805867 ecorr= -0.93217807
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 0.7350656
|
|
222222222000022222//0 -0.5583538
|
|
2222222/20/0022222200 0.1889298
|
|
22222222//00022222020 -0.1227144
|
|
222222220200022222//0 0.1088609
|
|
2222222/\/\0022222//0 -0.0911619
|
|
2222222////0022222\\0 0.0881428
|
|
222222220//0022222200 -0.0656792
|
|
2222222/02/0022222200 -0.0635839
|
|
2222222//000022222220 0.0613104
|
|
2222222/20/0022222020 -0.0609020
|
|
222222222//0022222000 0.0584278
|
|
22222222/0/0022222\/0 0.0577327
|
|
2222222//200022222200 -0.0575730
|
|
|
|
|
|
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 0.00297838 -0.00645216 0.91821528
|
|
Singles 0.07517261 -0.18700808 -0.40469184
|
|
Pairs 0.15737949 -0.66805860 -1.44570152
|
|
Total 1.23553049 -0.86151884 -0.93217807
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.71326446
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.57718781
|
|
One electron energy -769.09510187
|
|
Two electron energy 296.19811912
|
|
Virial quotient -1.00025896
|
|
Correlation energy -0.93217807
|
|
!RSPT2 STATE 1.1 Energy -263.645442531152
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.94485058
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.40141335
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.478940127949
|
|
|
|
Correlation energy -0.94601563
|
|
!RSPT3 STATE 1.1 Energy -263.659280089735
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 22668.24 13718.23 8885.15 14.31 50.43 0.01
|
|
REAL TIME * 22749.91 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 -262.86851723
|
|
|
|
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: 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= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06151054
|
|
Zeroth-order valence energy: -14.20388596
|
|
Zeroth-order total energy: -127.01385628
|
|
First-order energy: -135.85466095
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.51 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4770232 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.07142028 -0.02142608 -262.88994332 -0.02142608 -0.85671666 0.71D-01 0.15D+00 175.55
|
|
2 1 1 1.22608828 -0.92522324 -263.79374047 -0.90379715 0.00177425 0.13D-03 0.40D-03 364.23
|
|
3 1 1 1.22593755 -0.92683418 -263.79535141 -0.00161094 -0.00134699 0.12D-04 0.23D-05 552.48
|
|
4 1 1 1.22605075 -0.92690442 -263.79542165 -0.00007024 0.00005107 0.93D-07 0.33D-06 740.26
|
|
5 1 1 1.22606662 -0.92691035 -263.79542759 -0.00000593 -0.00003089 0.16D-07 0.34D-08 928.03
|
|
6 1 1 1.22606911 -0.92691115 -263.79542838 -0.00000080 0.00000142 0.20D-09 0.56D-09 1115.18
|
|
7 1 1 1.22606987 -0.92691137 -263.79542861 -0.00000023 -0.00000100 0.31D-10 0.98D-11 1302.30
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22606987 -0.85909041 -263.72760765
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00672586 0.00285589
|
|
Space S -0.19314842 0.07037278
|
|
Space P -0.65921613 0.15284120
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.2%
|
|
S 10.1% 6.0%
|
|
P 0.0% 69.9% 0.1%
|
|
|
|
Initialization: 1.4%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 1302.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00285589 gnorms= 0.07037278 gnormp= 0.15284120 gnorm= 1.22606987
|
|
ecorri= -0.00672586 ecorrs= -0.19314842 ecorrp= -0.65921613 ecorr= -0.92691137
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222000022222200 0.9389996
|
|
22222222//00022222\\0 0.1571406
|
|
222222222000022222020 -0.1353851
|
|
222222220200022222200 -0.1325952
|
|
2222222/20/0022222\\0 0.1088074
|
|
2222222/\/\0022222200 0.1002262
|
|
22222222/\00022222/\0 -0.0611055
|
|
222222220000022222220 -0.0512389
|
|
|
|
|
|
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 0.00285589 -0.00672586 0.91239774
|
|
Singles 0.07037278 -0.19314842 -0.41679308
|
|
Pairs 0.15284120 -0.65921616 -1.42251604
|
|
Total 1.22606987 -0.85909044 -0.92691137
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.86851723
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.11178587
|
|
One electron energy -769.19547971
|
|
Two electron energy 296.14851088
|
|
Virial quotient -1.00259830
|
|
Correlation energy -0.92691137
|
|
!RSPT2 STATE 1.1 Energy -263.795428607351
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92590374
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.35325843
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.646758161948
|
|
|
|
Correlation energy -0.95417784
|
|
!RSPT3 STATE 1.1 Energy -263.822695074322
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 31538.82 8870.58 13718.23 8885.15 14.31 50.43 0.01
|
|
REAL TIME * 31645.18 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 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 724 conf 1692 CSFs
|
|
N elec internal: 254352 conf 1737450 CSFs
|
|
N-1 el internal: 194082 conf 2224914 CSFs
|
|
N-2 el internal: 67434 conf 1221294 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: 14
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.71326446
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 2224914
|
|
|
|
Number of internal configurations: 809484
|
|
Number of singly external configurations: 134841096
|
|
Number of doubly external configurations: 6432195
|
|
Total number of contracted configurations: 142082775
|
|
Total number of uncontracted configurations:19408378862
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06151054
|
|
Zeroth-order valence energy: -13.79667966
|
|
Zeroth-order total energy: -126.60664998
|
|
First-order energy: -136.10661448
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.53 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5922962 words, CPU-time: 0.01 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.06571586 -0.01971476 -262.73297922 -0.01971476 -0.84649156 0.66D-01 0.16D+00 337.42
|
|
2 1 1 1.22260508 -0.91268303 -263.62594749 -0.89296827 0.00181823 0.15D-03 0.40D-03 606.11
|
|
3 1 1 1.22204448 -0.91414774 -263.62741220 -0.00146472 -0.00130420 0.13D-04 0.26D-05 873.79
|
|
4 1 1 1.22217165 -0.91422336 -263.62748782 -0.00007561 0.00005845 0.11D-06 0.37D-06 1140.42
|
|
5 1 1 1.22218257 -0.91422789 -263.62749235 -0.00000453 -0.00003202 0.19D-07 0.39D-08 1406.94
|
|
6 1 1 1.22218522 -0.91422873 -263.62749319 -0.00000085 0.00000172 0.23D-09 0.72D-09 1675.20
|
|
7 1 1 1.22218581 -0.91422891 -263.62749337 -0.00000018 -0.00000108 0.44D-10 0.11D-10 1942.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.22218581 -0.84757317 -263.56083763
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00609194 0.00260507
|
|
Space S -0.17720673 0.06461880
|
|
Space P -0.66427450 0.15496194
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.9%
|
|
S 10.7% 12.2%
|
|
P 0.0% 59.3% 0.1%
|
|
|
|
Initialization: 1.5%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 1942.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00260507 gnorms= 0.06461880 gnormp= 0.15496194 gnorm= 1.22218581
|
|
ecorri= -0.00609194 ecorrs= -0.17720673 ecorrp= -0.66427450 ecorr= -0.91422891
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222//00022222200 0.7350656
|
|
222222222000022222//0 -0.5583538
|
|
2222222/20/0022222200 0.1889298
|
|
22222222//00022222020 -0.1227144
|
|
222222220200022222//0 0.1088609
|
|
2222222/\/\0022222//0 -0.0911619
|
|
2222222////0022222\\0 0.0881428
|
|
222222220//0022222200 -0.0656792
|
|
2222222/02/0022222200 -0.0635839
|
|
2222222//000022222220 0.0613104
|
|
2222222/20/0022222020 -0.0609020
|
|
222222222//0022222000 0.0584278
|
|
22222222/0/0022222\/0 0.0577327
|
|
2222222//200022222200 -0.0575730
|
|
|
|
|
|
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 0.00260507 -0.00609194 0.90108692
|
|
Singles 0.06461880 -0.17720674 -0.38228563
|
|
Pairs 0.15496194 -0.66427454 -1.43303020
|
|
Total 1.22218581 -0.84757322 -0.91422891
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.71326446
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.58389049
|
|
One electron energy -769.14198998
|
|
Two electron energy 296.26295639
|
|
Virial quotient -1.00016542
|
|
Correlation energy -0.91422891
|
|
!RSPT2 STATE 1.1 Energy -263.627493370770
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.94606665
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.40450407
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.485528303689
|
|
|
|
Correlation energy -0.94385002
|
|
!RSPT3 STATE 1.1 Energy -263.657114474660
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 RS3 MULTI INT RESTART
|
|
CPU TIMES * 44973.15 13434.33 8870.58 13718.23 8885.15 14.31 50.43 0.01
|
|
REAL TIME * 45121.59 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.657114474660
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-263.65711447 -263.82269507 -263.65928009 -263.82260885 -262.71326446
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|
**********************************************************************************************************************************
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Molpro calculation terminated
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