1251 lines
52 KiB
Plaintext
1251 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1194962/molpro.dVIVty3uoe/
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Global scratch directory : /state/partition1/1194962/molpro.dVIVty3uoe/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194962/molpro.dVIVty3uoe/
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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(4,4)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation
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memory,2000,m
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file,2,cyclop_sa2cas4_avtz_3b2.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,9,3,6,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,3,2
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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,36,3,2}
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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,36,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1B2 calculati
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64 bit serial version DATE: 11-Jan-22 TIME: 11:28:00
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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_sa2cas4_avtz_3b2.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) = -0.10618356 -0.04813093
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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) = -192.90898413 -192.78918419
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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) = 3.63253650 3.63253650
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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 * 0.11 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: 11.57 SEC, REAL TIME: 15.27 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.27 SEC, REAL TIME: 8.25 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 * 43.12 43.00 0.01
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REAL TIME * 51.74 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: 4 ( 0 2 0 2 )
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Number of external orbitals: 348 ( 118 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: 12 (20 determinants, 36 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 8 (8 determinants, 16 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: 2010 ( 2 closed/active, 1756 closed/virtual, 0 active/active, 252 active/virtual )
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Total number of variables: 2038
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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 7 6 0 -192.84908416 -192.84908416 0.00000000 0.00000006 0.00000000 0.00000000 0.43E-07 8.17
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11)
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Final energy: -192.84908416
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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 1 1 s 0.99981
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2.1 2.00000 0.00000 4 1 s 0.98788
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3.1 2.00000 0.00000 2 1 s 0.98650
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4.1 2.00000 0.00000 1 2 s 0.37711 1 4 s -0.28006 2 2 s 0.55287 4 2 s 0.56933
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5.1 2.00000 0.00000 1 2 s -0.60373 1 4 s 0.28961 2 1 pz 0.28054 4 2 s 0.58128
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6 1 s -0.37936
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6.1 2.00000 0.00000 1 2 s 0.32398 2 2 s -0.51967 4 2 s 0.26355 4 1 pz 0.35001
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4 1 py -0.27093 6 1 s 0.36971 8 1 s -0.44022 10 1 s 0.26002
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7.1 2.00000 0.00000 1 1 pz -0.25098 2 1 py 0.44910 4 1 pz 0.38917 4 1 py 0.29519
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8 1 s 0.46740 10 1 s 0.47982
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8.1 2.00000 0.00000 1 1 pz -0.31802 2 1 pz 0.55942 4 1 pz -0.35042 4 1 py 0.58882
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6 1 s 0.34518 8 1 s -0.36706
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9.1 2.00000 0.00000 1 4 s -0.26276 1 1 pz 0.47944 2 1 py -0.33483 4 4 s 0.25993
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4 1 pz 0.26924 4 1 py 0.51328 6 1 s -0.37093 8 1 s -0.27230
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10 1 s 0.50484
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1.2 2.00000 0.00000 1 1 px 0.65273 6 1 s 0.82648 6 3 s -0.38755
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2.2 1.00000 0.00000 2 1 px 0.43799 4 1 px 0.67691
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3.2 1.00000 0.00000 2 1 px -0.81103 4 1 px 0.53493 6 1 s 0.29546
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1.3 2.00000 0.00000 4 1 s 0.98032
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2.3 2.00000 0.00000 2 1 s 0.98082
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3.3 2.00000 0.00000 2 2 s 0.73056 2 4 s -0.25931 4 2 s 0.51369 8 1 s 0.29595
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4.3 2.00000 0.00000 1 1 py -0.27053 2 2 s -0.36963 2 1 pz 0.37349 4 2 s 0.51980
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8 1 s -0.39768 8 3 s 0.27754 10 1 s 0.51617 10 3 s -0.32200
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5.3 2.00000 0.00000 2 4 s 0.32694 2 1 py 0.45297 2 1 pz -0.40893 4 4 s 0.27879
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4 1 pz 0.59688 8 1 s 0.49659 8 3 s -0.27035 10 1 s 0.53317
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10 3 s -0.27458
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6.3 2.00000 0.00000 1 1 py -0.55483 2 1 py 0.52303 2 1 pz 0.39917 4 1 pz -0.25344
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8 1 s 0.43765 10 1 s -0.31735
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1.4 1.00000 0.00000 2 1 px 0.73378 4 1 px 0.49634
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2.4 1.00000 0.00000 2 1 px 0.68175 4 1 px -1.00477 4 3 px -0.25398
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CI Coefficients of symmetry 1
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=============================
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20 20 0.95137465
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22 00 -0.17857440
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ba ab -0.11048523
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ab ba -0.11048523
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20 02 -0.07906875
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02 20 -0.07805845
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00 22 -0.07752903
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bb aa 0.07625238
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aa bb 0.07625238
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Energy: -192.90898413
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CI Coefficients of symmetry 3
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=============================
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2a a0 0.93585551
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a0 2a 0.27880373
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a2 0a -0.12212640
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0a a2 -0.10710679
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2a 0a 0.08604020
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a2 a0 -0.08134965
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0a 2a -0.05782159
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a0 a2 0.05188654
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Energy: -192.78918419
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -192.908984129909
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Nuclear energy 156.89001588
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Kinetic energy 192.79429030
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One electron energy -570.12219370
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Two electron energy 220.32319369
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Virial ratio 2.00059490
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10618347
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Dipole moment /Debye 0.00000000 0.00000000 -0.26987378
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -192.789184191109
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Nuclear energy 156.89001588
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Kinetic energy 193.03335821
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One electron energy -569.82113328
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Two electron energy 220.14193322
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Virial ratio 1.99873507
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|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.04813091
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.12232857
|
|
|
|
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> -0.106183468919 au = -0.269873780935 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.048130913981 au = -0.122328568355 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.22405 1 1 s 0.99981
|
|
2.1 2.00000 -11.21729 4 1 s 0.98788
|
|
3.1 2.00000 -11.21255 2 1 s 0.98650
|
|
4.1 2.00000 -1.14705 1 2 s 0.37711 1 4 s -0.28006 2 2 s 0.55287 4 2 s 0.56933
|
|
5.1 2.00000 -0.94954 1 2 s -0.60373 1 4 s 0.28961 2 1 pz 0.28054 4 2 s 0.58128
|
|
6 1 s -0.37936
|
|
6.1 2.00000 -0.75070 1 2 s 0.32398 2 2 s -0.51967 4 2 s 0.26355 4 1 pz 0.35001
|
|
4 1 py -0.27093 6 1 s 0.36971 8 1 s -0.44022 10 1 s 0.26002
|
|
7.1 2.00000 -0.69226 1 1 pz -0.25098 2 1 py 0.44910 4 1 pz 0.38917 4 1 py 0.29519
|
|
8 1 s 0.46740 10 1 s 0.47982
|
|
8.1 2.00000 -0.52280 1 1 pz -0.31802 2 1 pz 0.55942 4 1 pz -0.35042 4 1 py 0.58882
|
|
6 1 s 0.34518 8 1 s -0.36706
|
|
9.1 2.00000 -0.50272 1 4 s -0.26276 1 1 pz 0.47944 2 1 py -0.33483 4 4 s 0.25993
|
|
4 1 pz 0.26924 4 1 py 0.51328 6 1 s -0.37093 8 1 s -0.27230
|
|
10 1 s 0.50484
|
|
1.2 2.00000 -0.56856 1 1 px 0.65273 6 1 s 0.82648 6 3 s -0.38755
|
|
2.2 1.90022 -0.41308 2 1 px 0.44152 4 1 px 0.67457
|
|
3.2 0.53042 0.07317 2 1 px -0.80911 4 1 px 0.53787 6 1 s 0.29476
|
|
1.3 2.00000 -11.21647 4 1 s 0.98032
|
|
2.3 2.00000 -11.21255 2 1 s 0.98082
|
|
3.3 2.00000 -0.96008 2 2 s 0.73056 2 4 s -0.25931 4 2 s 0.51369 8 1 s 0.29595
|
|
4.3 2.00000 -0.72324 1 1 py -0.27053 2 2 s -0.36963 2 1 pz 0.37349 4 2 s 0.51980
|
|
8 1 s -0.39768 8 3 s 0.27754 10 1 s 0.51617 10 3 s -0.32200
|
|
5.3 2.00000 -0.55777 2 4 s 0.32694 2 1 py 0.45297 2 1 pz -0.40893 4 4 s 0.27879
|
|
4 1 pz 0.59688 8 1 s 0.49659 8 3 s -0.27035 10 1 s 0.53317
|
|
10 3 s -0.27458
|
|
6.3 2.00000 -0.49783 1 1 py -0.55483 2 1 py 0.52303 2 1 pz 0.39917 4 1 pz -0.25344
|
|
8 1 s 0.43765 10 1 s -0.31735
|
|
1.4 1.46909 -0.23641 2 1 px 0.73034 4 1 px 0.50139
|
|
2.4 0.10027 0.28695 2 1 px 0.68543 4 1 px -1.00226 4 3 px -0.25404
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 0.95197180
|
|
22 00 -0.17857440
|
|
ab ba -0.11012987
|
|
ba ab -0.11012987
|
|
20 02 -0.07946280
|
|
02 20 -0.07837801
|
|
00 22 -0.07752903
|
|
aa bb 0.07625238
|
|
bb aa 0.07625238
|
|
|
|
Energy: -192.90898413
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2a a0 0.93504964
|
|
a0 2a 0.27931321
|
|
a2 0a -0.12292889
|
|
0a a2 -0.10659325
|
|
2a 0a 0.09021281
|
|
a2 a0 -0.08481377
|
|
0a 2a -0.05714193
|
|
a0 a2 0.05094845
|
|
|
|
Energy: -192.78918419
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 53.54 10.42 43.00 0.01
|
|
REAL TIME * 65.52 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: 5
|
|
Maximum number of spin couplings: 14
|
|
|
|
Reference space: 11 conf 12 CSFs
|
|
N elec internal: 855 conf 1230 CSFs
|
|
N-1 el internal: 1281 conf 3045 CSFs
|
|
N-2 el internal: 912 conf 3239 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: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 70 104 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.27 sec, npass= 1 Memory used: 4.57 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -192.90898413
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
|
|
Number of N-2 electron functions: 225
|
|
Number of N-1 electron functions: 3045
|
|
|
|
Number of internal configurations: 448
|
|
Number of singly external configurations: 229818
|
|
Number of doubly external configurations: 3438342
|
|
Total number of contracted configurations: 3668608
|
|
Total number of uncontracted configurations: 50916636
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17368524
|
|
Zeroth-order valence energy: -17.02678971
|
|
Zeroth-order total energy: -97.31045907
|
|
First-order energy: -95.59852506
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03688649 -0.01106595 -192.92005008 -0.01106595 -0.70311433 0.37D-01 0.16D+00 6.22
|
|
2 1 1 1.19907168 -0.76306161 -193.67204574 -0.75199566 0.00071939 0.65D-04 0.10D-03 6.60
|
|
3 1 1 1.19852562 -0.76331713 -193.67230126 -0.00025552 -0.00031199 0.86D-06 0.22D-06 6.97
|
|
4 1 1 1.19858252 -0.76333644 -193.67232057 -0.00001931 0.00000445 0.35D-08 0.44D-08 7.36
|
|
5 1 1 1.19858237 -0.76333641 -193.67232054 0.00000003 -0.00000173 0.69D-10 0.21D-10 7.73
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.19858237 -0.70376170 -193.61274583
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00263595 0.00133058
|
|
Space S -0.08780774 0.03632453
|
|
Space P -0.61331802 0.16092726
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.3%
|
|
S 1.0% 0.5%
|
|
P 0.4% 11.9% 4.5%
|
|
|
|
Initialization: 79.4%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 7.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00133058 gnorms= 0.03632453 gnormp= 0.16092726 gnorm= 1.19858237
|
|
ecorri= -0.00263595 ecorrs= -0.08780774 ecorrp= -0.61331802 ecorr= -0.76333641
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222220222220 0.9519718
|
|
222222222222200 -0.1785744
|
|
2222222/\2222/\ 0.1440073
|
|
2222222//2222\\ 0.1320730
|
|
222222220222202 -0.0794628
|
|
222222202222220 -0.0783781
|
|
222222200222222 -0.0775290
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
62 1.4 1.4 27.1 27.1 1 1 1 0.06292302
|
|
|
|
|
|
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 0.00133058 -0.00263593 0.75761828
|
|
Singles 0.03632453 -0.08780775 -0.19048166
|
|
Pairs 0.16092726 -0.61331804 -1.33047304
|
|
Total 1.19858237 -0.70376172 -0.76333641
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90898413
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.22431074
|
|
One electron energy -569.70055491
|
|
Two electron energy 219.13821849
|
|
Virial quotient -1.00231860
|
|
Correlation energy -0.76333641
|
|
!RSPT2 STATE 1.1 Energy -193.672320543607
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11004019
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.27967594
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.568221027280
|
|
|
|
Correlation energy -0.79014991
|
|
!RSPT3 STATE 1.1 Energy -193.699134043237
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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 * 76.75 23.21 10.42 43.00 0.01
|
|
REAL TIME * 90.26 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: 3 Triplet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 4
|
|
Maximum number of spin couplings: 28
|
|
|
|
Reference space: 8 conf 8 CSFs
|
|
N elec internal: 805 conf 1555 CSFs
|
|
N-1 el internal: 1281 conf 4809 CSFs
|
|
N-2 el internal: 714 conf 5038 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 2
|
|
Maximum number of open shell orbitals in internal spaces: 8
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 11 ( 6 1 4 0 )
|
|
Number of active orbitals: 4 ( 0 2 0 2 )
|
|
Number of external orbitals: 348 ( 118 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 -192.78918419
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01
|
|
Number of N-2 electron functions: 221
|
|
Number of N-1 electron functions: 4809
|
|
|
|
Number of internal configurations: 556
|
|
Number of singly external configurations: 361944
|
|
Number of doubly external configurations: 3372834
|
|
Total number of contracted configurations: 3735334
|
|
Total number of uncontracted configurations: 79026980
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.50D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17368524
|
|
Zeroth-order valence energy: -16.68787591
|
|
Zeroth-order total energy: -96.97154528
|
|
First-order energy: -95.81763892
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 483685 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 323138 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 1.04079150 -0.01223745 -192.80142164 -0.01223745 -0.70624378 0.41D-01 0.16D+00 0.20
|
|
2 1 1 1.20553184 -0.76898454 -193.55816873 -0.75674709 0.00045554 0.71D-04 0.92D-04 0.69
|
|
3 1 1 1.20567432 -0.76939115 -193.55857534 -0.00040661 -0.00026963 0.10D-05 0.24D-06 1.18
|
|
4 1 1 1.20573044 -0.76941012 -193.55859431 -0.00001897 0.00000375 0.50D-08 0.59D-08 1.67
|
|
5 1 1 1.20573131 -0.76941040 -193.55859459 -0.00000028 -0.00000165 0.13D-09 0.36D-10 2.16
|
|
6 1 1 1.20573165 -0.76941050 -193.55859469 -0.00000010 0.00000003 0.15D-11 0.12D-11 2.64
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.20573165 -0.70769100 -193.49687520
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00204636 0.00106643
|
|
Space S -0.08773755 0.04045441
|
|
Space P -0.61790710 0.16421082
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.8%
|
|
S 4.2% 4.5%
|
|
P 1.1% 61.4% 16.3%
|
|
|
|
Initialization: 4.9%
|
|
Other: 6.8%
|
|
|
|
Total CPU: 2.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00106643 gnorms= 0.04045441 gnormp= 0.16421082 gnorm= 1.20573165
|
|
ecorri= -0.00204636 ecorrs= -0.08773755 ecorrp= -0.61790710 ecorr= -0.76941050
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222222/2222/0 0.9350496
|
|
2222222/022222/ 0.2793132
|
|
2222222/222220/ -0.1229289
|
|
22222220/2222/2 -0.1065932
|
|
22222222/22220/ 0.0902128
|
|
2222222/22222/0 -0.0848138
|
|
22222220/22222/ -0.0571419
|
|
2222222/02222/2 0.0509484
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00106643 -0.00204636 0.76496082
|
|
Singles 0.04045441 -0.08773754 -0.19077871
|
|
Pairs 0.16421082 -0.61790708 -1.34359262
|
|
Total 1.20573165 -0.70769098 -0.76941050
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.78918419
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.47822050
|
|
One electron energy -569.46868819
|
|
Two electron energy 219.02007762
|
|
Virial quotient -1.00041542
|
|
Correlation energy -0.76941050
|
|
!RSPT2 STATE 1.3 Energy -193.558594692076
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.05712975
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.14519984
|
|
|
|
!RSPT expec <1.3|H|1.3> -193.444459971890
|
|
|
|
Correlation energy -0.79008674
|
|
!RSPT3 STATE 1.3 Energy -193.579270936061
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2915.58 500 700 610 900 950 970 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
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PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
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CPU TIMES * 95.78 19.02 23.21 10.42 43.00 0.01
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REAL TIME * 110.31 SEC
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DISK USED * 9.62 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 1 Singlet
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Number of electrons: 36
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Maximum number of shells: 5
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Maximum number of spin couplings: 14
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Reference space: 11 conf 12 CSFs
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N elec internal: 855 conf 1230 CSFs
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N-1 el internal: 1281 conf 3045 CSFs
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N-2 el internal: 912 conf 3239 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 4
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Maximum number of open shell orbitals in internal spaces: 8
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Number of core orbitals: 5 ( 3 0 2 0 )
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Number of closed-shell orbitals: 11 ( 6 1 4 0 )
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Number of active orbitals: 4 ( 0 2 0 2 )
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Number of external orbitals: 348 ( 118 70 104 56 )
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 4
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -192.90898413
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04
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Number of N-2 electron functions: 225
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Number of N-1 electron functions: 3045
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Number of internal configurations: 448
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Number of singly external configurations: 229818
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Number of doubly external configurations: 3438342
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Total number of contracted configurations: 3668608
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Total number of uncontracted configurations: 50916636
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.54D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 156.89001588
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Core energy: -237.17368524
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Zeroth-order valence energy: -10.61568947
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Zeroth-order total energy: -90.89935884
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First-order energy: -102.00962529
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Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 318255 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.03497876 -0.01049363 -192.91947776 -0.01049363 -0.70000745 0.35D-01 0.16D+00 0.20
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2 1 1 1.19624693 -0.75914171 -193.66812584 -0.74864808 0.00068399 0.58D-04 0.96D-04 0.58
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3 1 1 1.19572553 -0.75938165 -193.66836578 -0.00023994 -0.00029448 0.74D-06 0.20D-06 0.96
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4 1 1 1.19577898 -0.75939972 -193.66838385 -0.00001807 0.00000404 0.29D-08 0.37D-08 1.35
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5 1 1 1.19577886 -0.75939970 -193.66838383 0.00000002 -0.00000157 0.53D-10 0.17D-10 1.72
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Energies without level shift correction:
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5 1 1 1.19577886 -0.70066604 -193.60965017
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Energy contributions for state 1.1:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00255971 0.00124145
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Space S -0.08594360 0.03448000
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Space P -0.61216274 0.16005740
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 1.2%
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S 4.7% 2.9%
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P 1.7% 54.1% 20.3%
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Initialization: 7.6%
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Other: 7.6%
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Total CPU: 1.7 seconds
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=====================================
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gnormi= 1.00124145 gnorms= 0.03448000 gnormp= 0.16005740 gnorm= 1.19577886
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ecorri= -0.00255971 ecorrs= -0.08594360 ecorrp= -0.61216274 ecorr= -0.75939970
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Reference coefficients greater than 0.0500000
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=============================================
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222222220222220 0.9519718
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222222222222200 -0.1785744
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2222222/\2222/\ 0.1440073
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2222222//2222\\ 0.1320730
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222222220222202 -0.0794628
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222222202222220 -0.0783781
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222222200222222 -0.0775290
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RESULTS FOR STATE 1.1
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00124145 -0.00255970 0.75385118
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Singles 0.03448000 -0.08594360 -0.18629573
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Pairs 0.16005740 -0.61216276 -1.32695515
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Total 1.19577886 -0.70066606 -0.75939970
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -192.90898413
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Nuclear energy 156.89001588
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Kinetic energy 193.22690144
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One electron energy -569.71771178
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Two electron energy 219.15931207
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Virial quotient -1.00228479
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Correlation energy -0.75939970
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!RSPT2 STATE 1.1 Energy -193.668383831366
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Properties without orbital relaxation:
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!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10917487
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Dipole moment /Debye 0.00000000 0.00000000 -0.27747667
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!RSPT expec <1.1|H|1.1> -193.569458458650
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Correlation energy -0.78978141
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!RSPT3 STATE 1.1 Energy -193.698765543796
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2915.58 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 7 19.14 500 610 700 1000 520 2100 2140
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 112.96 17.17 19.02 23.21 10.42 43.00 0.01
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REAL TIME * 128.41 SEC
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DISK USED * 9.62 GB
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**********************************************************************************************************************************
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PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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IPEA shift= 0.25
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Level shift= 0.30
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 1
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Number of reference states: 1 Roots: 1
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Reference symmetry: 3 Triplet
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Number of electrons: 36
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Maximum number of shells: 4
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Maximum number of spin couplings: 28
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Reference space: 8 conf 8 CSFs
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N elec internal: 805 conf 1555 CSFs
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N-1 el internal: 1281 conf 4809 CSFs
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N-2 el internal: 714 conf 5038 CSFs
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Number of electrons in valence space: 26
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Maximum number of open shell orbitals in reference space: 2
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Maximum number of open shell orbitals in internal spaces: 8
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Number of core orbitals: 5 ( 3 0 2 0 )
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Number of closed-shell orbitals: 11 ( 6 1 4 0 )
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Number of active orbitals: 4 ( 0 2 0 2 )
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Number of external orbitals: 348 ( 118 70 104 56 )
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Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
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Coulomb and exchange operators available. No transformation done.
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Number of p-space configurations: 4
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -192.78918419
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01
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Number of N-2 electron functions: 221
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Number of N-1 electron functions: 4809
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Number of internal configurations: 556
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Number of singly external configurations: 361944
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Number of doubly external configurations: 3372834
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Total number of contracted configurations: 3735334
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Total number of uncontracted configurations: 79026980
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.50D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 156.89001588
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Core energy: -237.17368524
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Zeroth-order valence energy: -10.49880803
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Zeroth-order total energy: -90.78247740
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First-order energy: -102.00670679
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Diagonal Coupling coefficients finished. Storage: 483685 words, CPU-Time: 0.00 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 323138 words, CPU-time: 0.00 seconds.
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A level shift of 0.30 is applied.
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ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.03427239 -0.01028172 -192.79946591 -0.01028172 -0.69638806 0.34D-01 0.16D+00 0.21
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2 1 1 1.19596713 -0.75625283 -193.54543702 -0.74597111 0.00041329 0.51D-04 0.73D-04 0.69
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3 1 1 1.19606135 -0.75658630 -193.54577049 -0.00033347 -0.00022386 0.59D-06 0.16D-06 1.18
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4 1 1 1.19610659 -0.75660142 -193.54578562 -0.00001512 0.00000277 0.23D-08 0.30D-08 1.67
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5 1 1 1.19610688 -0.75660150 -193.54578569 -0.00000008 -0.00000117 0.43D-10 0.13D-10 2.16
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Energies without level shift correction:
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5 1 1 1.19610688 -0.69776944 -193.48695363
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Energy contributions for state 1.3:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00190762 0.00091293
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Space S -0.08198868 0.03397485
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Space P -0.61387314 0.16121910
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=====================================
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Analysis of CPU times by interactions
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=====================================
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I S P
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I 0.9%
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S 4.2% 3.7%
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P 1.4% 60.6% 16.2%
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Initialization: 6.0%
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Other: 6.9%
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Total CPU: 2.2 seconds
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=====================================
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gnormi= 1.00091293 gnorms= 0.03397485 gnormp= 0.16121910 gnorm= 1.19610688
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ecorri= -0.00190762 ecorrs= -0.08198868 ecorrp= -0.61387314 ecorr= -0.75660150
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Reference coefficients greater than 0.0500000
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=============================================
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22222222/2222/0 0.9350496
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2222222/022222/ 0.2793132
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2222222/222220/ -0.1229289
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22222220/2222/2 -0.1065932
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22222222/22220/ 0.0902128
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2222222/22222/0 -0.0848138
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22222220/22222/ -0.0571419
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2222222/02222/2 0.0509484
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RESULTS FOR STATE 1.3
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=====================
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|
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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|
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Energy contributions of configuration classes
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|
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CLASS SQ.NORM ECORR1 ECORR2
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00091293 -0.00190761 0.75246460
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Singles 0.03397485 -0.08198869 -0.17780303
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Pairs 0.16121910 -0.61387315 -1.33126307
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Total 1.19610688 -0.69776945 -0.75660150
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -192.78918419
|
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Nuclear energy 156.89001588
|
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Kinetic energy 193.47604433
|
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One electron energy -569.48380940
|
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Two electron energy 219.04800783
|
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Virial quotient -1.00036047
|
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Correlation energy -0.75660150
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!RSPT2 STATE 1.3 Energy -193.545785693030
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Properties without orbital relaxation:
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!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.05293919
|
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Dipole moment /Debye 0.00000000 0.00000000 -0.13454918
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!RSPT expec <1.3|H|1.3> -193.447811322183
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Correlation energy -0.78778860
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!RSPT3 STATE 1.3 Energy -193.576972791725
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2915.58 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 7 19.14 500 610 700 1000 520 2100 2140
|
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF
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|
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
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CPU TIMES * 131.57 18.60 17.17 19.02 23.21 10.42 43.00 0.01
|
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REAL TIME * 147.95 SEC
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DISK USED * 9.62 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -193.576972791725
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RS3 RS3 RS3 RS3 MULTI
|
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-193.57697279 -193.69876554 -193.57927094 -193.69913404 -192.78918419
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**********************************************************************************************************************************
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Molpro calculation terminated
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