1265 lines
54 KiB
Plaintext
1265 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1194953/molpro.UsPpywjAA6/
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Global scratch directory : /state/partition1/1194953/molpro.UsPpywjAA6/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194953/molpro.UsPpywjAA6/
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id : irsamc
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Nodes nprocs
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compute-14-3.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= 0.00 sec
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***,cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation
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memory,2000,m
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file,2,cyclop_sa2cas5_avtz_3a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,6,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,4,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,4,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculati
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64 bit serial version DATE: 11-Jan-22 TIME: 11:09:50
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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 cyclop_sa2cas5_avtz_3a2.wfu assigned. Implementation=df Size= 19.13 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 = 36.00000000
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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) = -0.20218624 -0.26867845
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.15300232
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_HOMO = 1.40000000
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_EHOMO = -0.30664540
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_LUMO = 10.10000000
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_ELUMO = 0.03072019
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_ENERGY(1:2) = -192.90496946 -192.70158250
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 156.89001588
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 07-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml
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_PGROUP = C2v
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_TIME = 15:08:02
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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) = 3.55905387 3.55905387
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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) = -1.22214738 -1.22214738
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_TRDMX = -0.00000000
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 30.62 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 H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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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 -2.331130510
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2 C 6.00 0.000000000 2.222090920 -0.568711880
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3 C 6.00 0.000000000 -2.222090920 -0.568711880
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4 C 6.00 0.000000000 1.385144510 1.837729220
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5 C 6.00 0.000000000 -1.385144510 1.837729220
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6 H 1.00 1.661305040 0.000000000 -3.564142990
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7 H 1.00 -1.661305040 0.000000000 -3.564142990
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8 H 1.00 0.000000000 4.165504050 -1.181166240
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9 H 1.00 0.000000000 -4.165504050 -1.181166240
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10 H 1.00 0.000000000 2.545145840 3.513523030
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11 H 1.00 0.000000000 -2.545145840 3.513523030
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Bond lengths in Bohr (Angstrom)
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1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069
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( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610)
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2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922
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( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795)
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5-11 2.038108922
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( 1.078520795)
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Bond angles
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1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024
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2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145
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2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145
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3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746
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5- 4-10 124.69137178 6- 1- 7 106.83475192
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 497
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NUMBER OF SYMMETRY AOS: 440
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NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 156.89001588
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Eigenvalues of metric
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1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03
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2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02
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3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04
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4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3307.733 MB (compressed) written to integral file ( 60.0%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.62 SEC, REAL TIME: 15.35 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.34 SEC, REAL TIME: 8.30 SEC
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FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 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 2831.53 500 700 610 900 950 970 1000 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 7 19.13 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 43.55 43.43 0.01
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REAL TIME * 52.10 SEC
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DISK USED * 9.62 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: 16 ( 9 1 6 0 )
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Number of active orbitals: 5 ( 1 2 0 2 )
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Number of external orbitals: 347 ( 117 70 104 56 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 18 (28 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=4
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Number of states: 1
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Number of CSFs: 12 (14 determinants, 50 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2140.2
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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: 2127 ( 11 closed/active, 1747 closed/virtual, 0 active/active, 369 active/virtual )
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Total number of variables: 2169
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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 4 4 0 -192.80327598 -192.80327598 0.00000000 0.00000001 0.00000000 0.00000000 0.29E-07 8.48
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-08)
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Final energy: -192.80327598
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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 2 1 s 0.96083 4 1 s 0.27737
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2.1 2.00000 0.00000 2 1 s -0.27676 4 1 s 0.96160
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3.1 2.00000 0.00000 1 1 s 1.00015
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4.1 2.00000 0.00000 1 2 s 0.36438 1 4 s -0.27561 2 2 s 0.55674 4 2 s 0.57924
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5.1 2.00000 0.00000 1 2 s -0.60615 1 4 s 0.29539 2 1 pz 0.28575 4 2 s 0.58138
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6 1 s -0.37012
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6.1 2.00000 0.00000 1 2 s 0.33457 2 2 s -0.52457 4 2 s 0.25736 4 1 pz 0.34872
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4 1 py -0.29377 6 1 s 0.35716 8 1 s -0.44468 8 3 s 0.25085
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7.1 2.00000 0.00000 2 1 py 0.44996 4 1 pz 0.41222 4 1 py 0.28662 8 1 s 0.45290
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10 1 s 0.48730
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8.1 2.00000 0.00000 1 1 pz -0.27426 2 1 pz 0.54206 4 1 pz -0.30840 4 1 py 0.64040
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6 1 s 0.31674 8 1 s -0.39748
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9.1 2.00000 0.00000 1 4 s -0.27187 1 1 pz 0.51450 2 1 py -0.33284 4 4 s 0.26660
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4 1 pz 0.30819 4 1 py 0.45527 6 1 s -0.41204 10 1 s 0.48957
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10.1 1.00000 0.00000 1 4 s -0.49090 1 5 s 0.55752 1 4 pz 0.50761 2 4 s -0.76163
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2 5 s -1.94906 2 3 py -0.42006 4 4 s -0.33169 4 5 s -0.65164
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4 3 pz -0.32101 4 4 pz -0.43102 4 4 py -0.38446 6 4 s 0.72661
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8 3 s 1.04421 8 4 s 0.55366 10 3 s 0.71800 10 4 s 0.98938
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1.2 2.00000 0.00000 1 1 px 0.66207 6 1 s 0.82068 6 3 s -0.40445
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2.2 1.00000 0.00000 2 1 px 0.45589 4 1 px 0.66766
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3.2 1.00000 0.00000 2 1 px -0.89035 4 1 px 0.65651 6 1 s 0.25961
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1.3 2.00000 0.00000 2 1 s 0.97658
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2.3 2.00000 0.00000 4 1 s 0.97601
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3.3 2.00000 0.00000 2 2 s 0.73870 2 4 s -0.26256 4 2 s 0.51810 8 1 s 0.29019
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4.3 2.00000 0.00000 1 1 py -0.27100 2 2 s -0.37810 2 1 pz 0.38808 4 2 s 0.52695
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8 1 s -0.39958 8 3 s 0.28246 10 1 s 0.50452 10 3 s -0.31872
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5.3 2.00000 0.00000 2 4 s 0.33259 2 1 py 0.46570 2 1 pz -0.40742 4 4 s 0.29168
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4 1 pz 0.60547 8 1 s 0.49361 8 3 s -0.28118 10 1 s 0.53724
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10 3 s -0.29527
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6.3 2.00000 0.00000 1 1 py -0.54608 2 1 py 0.53803 2 1 pz 0.40517 4 1 pz -0.26179
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8 1 s 0.43682 10 1 s -0.32207
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1.4 1.00000 0.00000 2 1 px 0.72137 4 1 px 0.49746
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2.4 1.00000 0.00000 2 1 px 0.72699 4 1 px -1.03472
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CI Coefficients of symmetry 1
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=============================
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0 20 20 0.95607404
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0 22 00 -0.16512325
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0 ba ab -0.10634894
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0 ab ba -0.10634894
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0 02 20 -0.08263328
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0 20 02 -0.07820777
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0 00 22 -0.07584169
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0 bb aa 0.07536451
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0 aa bb 0.07536451
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Energy: -192.90496946
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CI Coefficients of symmetry 4
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=============================
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a 20 a0 0.97535362
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a 02 a0 -0.10544250
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a aa b0 -0.10439343
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a ab 0a 0.08225253
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a 00 a2 -0.07157710
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a ab a0 0.06688485
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a aa 0b -0.05896890
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a 20 0a 0.05391676
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Energy: -192.70158250
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -192.904969455909
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Nuclear energy 156.89001588
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Kinetic energy 193.20688515
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One electron energy -571.20400458
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Two electron energy 221.40901924
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Virial ratio 1.99843735
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20218626
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Dipole moment /Debye 0.00000000 0.00000000 -0.51387255
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -192.701582500094
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.17270266
|
|
One electron energy -564.99784412
|
|
Two electron energy 215.40624575
|
|
Virial ratio 2.00275211
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.26867822
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.68286720
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.202186259580 au = -0.513872553624 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.268678224871 au = -0.682867202768 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.28254 2 1 s 0.96083 4 1 s 0.27737
|
|
2.1 2.00000 -11.27962 2 1 s -0.27676 4 1 s 0.96160
|
|
3.1 2.00000 -11.26700 1 1 s 1.00015
|
|
4.1 2.00000 -1.20363 1 2 s 0.36438 1 4 s -0.27561 2 2 s 0.55674 4 2 s 0.57924
|
|
5.1 2.00000 -1.00002 1 2 s -0.60615 1 4 s 0.29539 2 1 pz 0.28575 4 2 s 0.58138
|
|
6 1 s -0.37012
|
|
6.1 2.00000 -0.80159 1 2 s 0.33457 2 2 s -0.52457 4 2 s 0.25736 4 1 pz 0.34872
|
|
4 1 py -0.29377 6 1 s 0.35716 8 1 s -0.44468 8 3 s 0.25085
|
|
7.1 2.00000 -0.74425 2 1 py 0.44996 4 1 pz 0.41222 4 1 py 0.28662 8 1 s 0.45290
|
|
10 1 s 0.48730
|
|
8.1 2.00000 -0.57738 1 1 pz -0.27426 2 1 pz 0.54206 4 1 pz -0.30840 4 1 py 0.64040
|
|
6 1 s 0.31674 8 1 s -0.39748
|
|
9.1 2.00000 -0.55260 1 4 s -0.27187 1 1 pz 0.51450 2 1 py -0.33284 4 4 s 0.26660
|
|
4 1 pz 0.30819 4 1 py 0.45527 6 1 s -0.41204 10 1 s 0.48957
|
|
10.1 0.50001 0.00889 1 4 s -0.49090 1 5 s 0.55752 1 4 pz 0.50761 2 4 s -0.76163
|
|
2 5 s -1.94906 2 3 py -0.42006 4 4 s -0.33169 4 5 s -0.65164
|
|
4 3 pz -0.32101 4 4 pz -0.43102 4 4 py -0.38446 6 4 s 0.72661
|
|
8 3 s 1.04421 8 4 s 0.55366 10 3 s 0.71800 10 4 s 0.98938
|
|
1.2 2.00000 -0.60805 1 1 px 0.66207 6 1 s 0.82068 6 3 s -0.40445
|
|
2.2 1.93568 -0.46347 2 1 px 0.44920 4 1 px 0.67256
|
|
3.2 0.07879 0.12442 2 1 px -0.89375 4 1 px 0.65149 6 1 s 0.26075
|
|
1.3 2.00000 -11.28250 2 1 s 0.97658
|
|
2.3 2.00000 -11.27882 4 1 s 0.97601
|
|
3.3 2.00000 -1.01594 2 2 s 0.73870 2 4 s -0.26256 4 2 s 0.51810 8 1 s 0.29019
|
|
4.3 2.00000 -0.77430 1 1 py -0.27100 2 2 s -0.37810 2 1 pz 0.38808 4 2 s 0.52695
|
|
8 1 s -0.39958 8 3 s 0.28246 10 1 s 0.50452 10 3 s -0.31872
|
|
5.3 2.00000 -0.61164 2 4 s 0.33259 2 1 py 0.46570 2 1 pz -0.40742 4 4 s 0.29168
|
|
4 1 pz 0.60547 8 1 s 0.49361 8 3 s -0.28118 10 1 s 0.53724
|
|
10 3 s -0.29527
|
|
6.3 2.00000 -0.54971 1 1 py -0.54608 2 1 py 0.53803 2 1 pz 0.40517 4 1 pz -0.26179
|
|
8 1 s 0.43682 10 1 s -0.32207
|
|
1.4 1.44001 -0.27775 2 1 px 0.71285 4 1 px 0.50948
|
|
2.4 0.04551 0.27388 2 1 px 0.73534 4 1 px -1.02885
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
0 20 20 0.95641562
|
|
0 22 00 -0.16512325
|
|
0 ba ab -0.10631116
|
|
0 ab ba -0.10631116
|
|
0 02 20 -0.08251242
|
|
0 20 02 -0.07872400
|
|
0 00 22 -0.07584169
|
|
0 bb aa 0.07536451
|
|
0 aa bb 0.07536451
|
|
|
|
Energy: -192.90496946
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
a 20 a0 0.97480312
|
|
a 02 a0 -0.10556461
|
|
a aa b0 -0.10369916
|
|
a ab 0a 0.08251245
|
|
a 00 a2 -0.07106278
|
|
a 20 0a 0.06606823
|
|
a aa 0b -0.06018141
|
|
a ab a0 0.05782486
|
|
|
|
Energy: -192.70158250
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.10 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 54.55 11.00 43.43 0.01
|
|
REAL TIME * 66.44 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 3576 conf 6650 CSFs
|
|
N-1 el internal: 3363 conf 9104 CSFs
|
|
N-2 el internal: 1423 conf 4612 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 1 2 0 2 )
|
|
Number of external orbitals: 347 ( 117 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.48 sec, npass= 1 Memory used: 5.14 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90496946
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1777
|
|
Number of singly external configurations: 751845
|
|
Number of doubly external configurations: 3897935
|
|
Total number of contracted configurations: 4651557
|
|
Total number of uncontracted configurations: 72701834
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410010
|
|
Zeroth-order valence energy: -16.39978000
|
|
Zeroth-order total energy: -96.68386423
|
|
First-order energy: -96.22110523
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1259317 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388992 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 1.04570734 -0.01371220 -192.91868166 -0.01371220 -0.72280723 0.46D-01 0.17D+00 6.61
|
|
2 1 1 1.20842633 -0.76816952 -193.67313897 -0.75445732 0.00340277 0.53D-03 0.45D-03 7.65
|
|
3 1 1 1.19918136 -0.76722204 -193.67219149 0.00094748 -0.00088708 0.82D-05 0.49D-05 8.69
|
|
4 1 1 1.19983416 -0.76743854 -193.67240800 -0.00021651 0.00007841 0.17D-06 0.85D-07 9.72
|
|
5 1 1 1.19978408 -0.76742386 -193.67239332 0.00001468 -0.00001162 0.36D-08 0.17D-08 10.75
|
|
6 1 1 1.19979113 -0.76742597 -193.67239543 -0.00000211 0.00000133 0.86D-10 0.39D-10 11.78
|
|
7 1 1 1.19979031 -0.76742572 -193.67239518 0.00000025 -0.00000019 0.22D-11 0.92D-12 12.81
|
|
8 1 1 1.19979044 -0.76742576 -193.67239521 -0.00000004 0.00000002 0.58D-13 0.24D-13 13.84
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19979044 -0.70748863 -193.61245808
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00332850 0.00171791
|
|
Space S -0.09928051 0.04147451
|
|
Space P -0.60487961 0.15659802
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 4.3% 2.0%
|
|
P 0.4% 38.2% 5.8%
|
|
|
|
Initialization: 46.1%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 13.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00171791 gnorms= 0.04147451 gnormp= 0.15659802 gnorm= 1.19979044
|
|
ecorri= -0.00332850 ecorrs= -0.09928051 ecorrp= -0.60487961 ecorr= -0.76742576
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9564156
|
|
2222220222222200 -0.1651233
|
|
22222202/\2222/\ 0.1372579
|
|
22222202//2222\\ 0.1305351
|
|
2222220202222220 -0.0825127
|
|
2222220220222202 -0.0787237
|
|
2222220200222222 -0.0758416
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
75 1.4 1.4 26.1 26.1 1 1 1 0.06100205
|
|
75 1.4 1.4 14.2 14.2 1 1 1 0.05055875
|
|
|
|
|
|
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 0.00171791 -0.00332850 0.76020479
|
|
Singles 0.04147451 -0.09928051 -0.21538274
|
|
Pairs 0.15659802 -0.60487961 -1.31224780
|
|
Total 1.19979044 -0.70748862 -0.76742576
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90496946
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.36445332
|
|
One electron energy -570.10864537
|
|
Two electron energy 219.54623428
|
|
Virial quotient -1.00159255
|
|
Correlation energy -0.76742576
|
|
!RSPT2 STATE 1.1 Energy -193.672395214266
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16102687
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.40926268
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.566767409177
|
|
|
|
Correlation energy -0.79401885
|
|
!RSPT3 STATE 1.1 Energy -193.698988301079
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.10 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 94.67 40.12 11.00 43.43 0.01
|
|
REAL TIME * 108.54 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 2785 conf 8273 CSFs
|
|
N-1 el internal: 2230 conf 12601 CSFs
|
|
N-2 el internal: 740 conf 7602 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 1 2 0 2 )
|
|
Number of external orbitals: 347 ( 117 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.70158250
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-06
|
|
Number of N-2 electron functions: 249
|
|
Number of N-1 electron functions: 12601
|
|
|
|
Number of internal configurations: 2276
|
|
Number of singly external configurations: 988334
|
|
Number of doubly external configurations: 3783539
|
|
Total number of contracted configurations: 4774149
|
|
Total number of uncontracted configurations: 119744840
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410010
|
|
Zeroth-order valence energy: -19.92043441
|
|
Zeroth-order total energy: -100.20451864
|
|
First-order energy: -92.49706386
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1177457 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 463949 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 1.05226013 -0.01567804 -192.71726054 -0.01567804 -0.68080179 0.52D-01 0.14D+00 0.45
|
|
2 1 1 1.20013101 -0.75693535 -193.45851785 -0.74125731 -0.00106002 0.20D-03 0.19D-03 1.66
|
|
3 1 1 1.20647633 -0.75976390 -193.46134640 -0.00282856 -0.00036509 0.21D-05 0.92D-06 2.87
|
|
4 1 1 1.20683476 -0.75987728 -193.46145978 -0.00011338 -0.00001817 0.34D-07 0.18D-07 4.08
|
|
5 1 1 1.20685660 -0.75988392 -193.46146642 -0.00000664 -0.00000314 0.10D-08 0.32D-09 5.29
|
|
6 1 1 1.20685896 -0.75988462 -193.46146712 -0.00000070 -0.00000030 0.25D-10 0.12D-10 6.50
|
|
7 1 1 1.20685925 -0.75988470 -193.46146720 -0.00000009 -0.00000005 0.94D-12 0.30D-12 7.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20685925 -0.69782693 -193.39940943
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00607976 0.00326647
|
|
Space S -0.11628288 0.05288248
|
|
Space P -0.57546429 0.15071030
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.2%
|
|
S 7.1% 6.1%
|
|
P 0.4% 70.4% 8.1%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.4%
|
|
|
|
Total CPU: 7.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00326647 gnorms= 0.05288248 gnormp= 0.15071030 gnorm= 1.20685925
|
|
ecorri= -0.00607976 ecorrs= -0.11628288 ecorrp= -0.57546429 ecorr= -0.75988470
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9748031
|
|
222222/2//2222\0 -0.1197415
|
|
222222/2022222/0 -0.1055646
|
|
222222/2/\22220/ 0.0764878
|
|
222222/2002222/2 -0.0710628
|
|
222222/2//22220\ -0.0694915
|
|
222222/22022220/ 0.0660682
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00326647 -0.00607976 0.74664379
|
|
Singles 0.05288248 -0.11628287 -0.25324783
|
|
Pairs 0.15071030 -0.57546426 -1.25328067
|
|
Total 1.20685925 -0.69782689 -0.75988470
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.70158250
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.89248977
|
|
One electron energy -565.35197797
|
|
Two electron energy 215.00049489
|
|
Virial quotient -1.00294971
|
|
Correlation energy -0.75988470
|
|
!RSPT2 STATE 1.4 Energy -193.461467202748
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.29877557
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.75936202
|
|
|
|
!RSPT expec <1.4|H|1.4> -193.353033965765
|
|
|
|
Correlation energy -0.78621025
|
|
!RSPT3 STATE 1.4 Energy -193.487792747533
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.10 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 131.65 36.98 40.12 11.00 43.43 0.01
|
|
REAL TIME * 146.85 SEC
|
|
DISK USED * 9.62 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 17 conf 18 CSFs
|
|
N elec internal: 3576 conf 6650 CSFs
|
|
N-1 el internal: 3363 conf 9104 CSFs
|
|
N-2 el internal: 1423 conf 4612 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 1 2 0 2 )
|
|
Number of external orbitals: 347 ( 117 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 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 -192.90496946
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1777
|
|
Number of singly external configurations: 751845
|
|
Number of doubly external configurations: 3897935
|
|
Total number of contracted configurations: 4651557
|
|
Total number of uncontracted configurations: 72701834
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.55D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410010
|
|
Zeroth-order valence energy: -9.98172305
|
|
Zeroth-order total energy: -90.26580728
|
|
First-order energy: -102.63916218
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1259317 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388992 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 1.04170441 -0.01251132 -192.91748078 -0.01251132 -0.71850759 0.42D-01 0.17D+00 0.43
|
|
2 1 1 1.20457275 -0.76350939 -193.66847884 -0.75099807 0.00298519 0.35D-03 0.42D-03 1.45
|
|
3 1 1 1.19552978 -0.76245010 -193.66741956 0.00105928 -0.00079088 0.50D-05 0.35D-05 2.47
|
|
4 1 1 1.19612029 -0.76264329 -193.66761274 -0.00019318 0.00006423 0.74D-07 0.56D-07 3.50
|
|
5 1 1 1.19608048 -0.76263158 -193.66760103 0.00001171 -0.00000929 0.14D-08 0.90D-09 4.53
|
|
6 1 1 1.19608548 -0.76263306 -193.66760252 -0.00000149 0.00000098 0.26D-10 0.19D-10 5.55
|
|
7 1 1 1.19608498 -0.76263291 -193.66760237 0.00000015 -0.00000014 0.61D-12 0.38D-12 6.58
|
|
8 1 1 1.19608505 -0.76263293 -193.66760239 -0.00000002 0.00000002 0.14D-13 0.96D-14 7.61
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19608505 -0.70380742 -193.60877687
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00321211 0.00157593
|
|
Space S -0.09653037 0.03851812
|
|
Space P -0.60406493 0.15599100
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 7.8% 3.5%
|
|
P 0.7% 69.1% 10.5%
|
|
|
|
Initialization: 2.5%
|
|
Other: 4.2%
|
|
|
|
Total CPU: 7.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00157593 gnorms= 0.03851812 gnormp= 0.15599100 gnorm= 1.19608505
|
|
ecorri= -0.00321211 ecorrs= -0.09653037 ecorrp= -0.60406493 ecorr= -0.76263293
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222220220222220 0.9564156
|
|
2222220222222200 -0.1651233
|
|
22222202/\2222/\ 0.1372579
|
|
22222202//2222\\ 0.1305351
|
|
2222220202222220 -0.0825127
|
|
2222220220222202 -0.0787237
|
|
2222220200222222 -0.0758416
|
|
|
|
|
|
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 0.00157593 -0.00321211 0.75567176
|
|
Singles 0.03851812 -0.09653037 -0.20919712
|
|
Pairs 0.15599100 -0.60406493 -1.30910758
|
|
Total 1.19608505 -0.70380741 -0.76263293
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90496946
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.40536518
|
|
One electron energy -570.23773662
|
|
Two electron energy 219.68011836
|
|
Virial quotient -1.00135589
|
|
Correlation energy -0.76263293
|
|
!RSPT2 STATE 1.1 Energy -193.667602386758
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16849776
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.42825054
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.568465086252
|
|
|
|
Correlation energy -0.79359720
|
|
!RSPT3 STATE 1.1 Energy -193.698566655202
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.10 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 165.48 33.83 36.98 40.12 11.00 43.43 0.01
|
|
REAL TIME * 182.06 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 5
|
|
Maximum number of spin couplings: 90
|
|
|
|
Reference space: 8 conf 12 CSFs
|
|
N elec internal: 2785 conf 8273 CSFs
|
|
N-1 el internal: 2230 conf 12601 CSFs
|
|
N-2 el internal: 740 conf 7602 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 5 ( 1 2 0 2 )
|
|
Number of external orbitals: 347 ( 117 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 5
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.70158250
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-06
|
|
Number of N-2 electron functions: 249
|
|
Number of N-1 electron functions: 12601
|
|
|
|
Number of internal configurations: 2276
|
|
Number of singly external configurations: 988334
|
|
Number of doubly external configurations: 3783539
|
|
Total number of contracted configurations: 4774149
|
|
Total number of uncontracted configurations: 119744840
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410010
|
|
Zeroth-order valence energy: -13.70462733
|
|
Zeroth-order total energy: -93.98871156
|
|
First-order energy: -98.71287094
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1177457 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 463949 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 1.04564132 -0.01369240 -192.71527490 -0.01369240 -0.67287813 0.46D-01 0.14D+00 0.44
|
|
2 1 1 1.19116321 -0.74607869 -193.44766119 -0.73238629 -0.00104448 0.14D-03 0.17D-03 1.65
|
|
3 1 1 1.19734467 -0.74877743 -193.45035993 -0.00269874 -0.00032186 0.12D-05 0.69D-06 2.86
|
|
4 1 1 1.19766674 -0.74887853 -193.45046103 -0.00010110 -0.00001587 0.13D-07 0.83D-08 4.07
|
|
5 1 1 1.19768373 -0.74888368 -193.45046618 -0.00000515 -0.00000242 0.23D-09 0.11D-09 5.29
|
|
6 1 1 1.19768526 -0.74888413 -193.45046663 -0.00000045 -0.00000021 0.40D-11 0.22D-11 6.50
|
|
7 1 1 1.19768541 -0.74888417 -193.45046667 -0.00000004 -0.00000003 0.93D-13 0.41D-13 7.70
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19768541 -0.68957855 -193.39116105
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00575528 0.00283951
|
|
Space S -0.11080964 0.04632369
|
|
Space P -0.57301362 0.14852221
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.1%
|
|
S 7.1% 6.2%
|
|
P 0.5% 70.3% 7.9%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.5%
|
|
|
|
Total CPU: 7.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00283951 gnorms= 0.04632369 gnormp= 0.14852221 gnorm= 1.19768541
|
|
ecorri= -0.00575528 ecorrs= -0.11080964 ecorrp= -0.57301362 ecorr= -0.74888417
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2202222/0 0.9748031
|
|
222222/2//2222\0 -0.1197415
|
|
222222/2022222/0 -0.1055646
|
|
222222/2/\22220/ 0.0764878
|
|
222222/2002222/2 -0.0710628
|
|
222222/2//22220\ -0.0694915
|
|
222222/22022220/ 0.0660682
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00283951 -0.00575528 0.73638363
|
|
Singles 0.04632369 -0.11080964 -0.24067914
|
|
Pairs 0.14852221 -0.57301360 -1.24458866
|
|
Total 1.19768541 -0.68957851 -0.74888417
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.70158250
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.84801535
|
|
One electron energy -565.24438344
|
|
Two electron energy 214.90390089
|
|
Virial quotient -1.00312397
|
|
Correlation energy -0.74888417
|
|
!RSPT2 STATE 1.4 Energy -193.450466667609
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.30430909
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.77342589
|
|
|
|
!RSPT expec <1.4|H|1.4> -193.355803874071
|
|
|
|
Correlation energy -0.78355140
|
|
!RSPT3 STATE 1.4 Energy -193.485133899724
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.10 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 202.52 37.04 33.83 36.98 40.12 11.00 43.43 0.01
|
|
REAL TIME * 220.39 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.485133899724
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-193.48513390 -193.69856666 -193.48779275 -193.69898830 -192.70158250
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|