1265 lines
53 KiB
Plaintext
1265 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1194944/molpro.iWo8OkyAbg/
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Global scratch directory : /state/partition1/1194944/molpro.iWo8OkyAbg/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1194944/molpro.iWo8OkyAbg/
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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= 0.01 sec
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***,cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,1B1 calculation
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memory,2000,m
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file,2,cyclop_sa2cas5_avtz_b1.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,9,3,7,2
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closed,9,1,6,0
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wf,36,1,0
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wf,36,2,0
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,2,0}
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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,36,2,0}
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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 1A1,1B1 calculation
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64 bit serial version DATE: 11-Jan-22 TIME: 10:13:45
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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_b1.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) = -0.20643905 0.02722577
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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) = -192.90377747 -192.68043158
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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) = 3.55276967 3.55276967
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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 = -0.38043513
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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: 11.56 SEC, REAL TIME: 15.31 SEC
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SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.26 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 * 43.16 43.04 0.01
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REAL TIME * 51.87 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 ( 0 2 1 2 )
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Number of external orbitals: 347 ( 118 70 103 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=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 10 (24 determinants, 100 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: 2113 ( 8 closed/active, 1750 closed/virtual, 0 active/active, 355 active/virtual )
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Total number of variables: 2165
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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 -192.79210453 -192.79210453 -0.00000000 0.00000002 0.00000001 0.00000000 0.48E-07 6.01
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-08)
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Final energy: -192.79210453
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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 0.90795 4 1 s 0.41903
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2.1 2.00000 0.00000 2 1 s -0.41813 4 1 s 0.90885
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3.1 2.00000 0.00000 1 1 s 0.99986
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4.1 2.00000 0.00000 1 2 s 0.36552 1 4 s -0.27667 2 2 s 0.55542 4 2 s 0.57875
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5.1 2.00000 0.00000 1 2 s -0.60635 1 4 s 0.29379 2 1 pz 0.28478 4 2 s 0.58110
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6 1 s -0.37146
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6.1 2.00000 0.00000 1 2 s 0.33343 2 2 s -0.52507 4 2 s 0.25908 4 1 pz 0.35786
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4 1 py -0.29000 6 1 s 0.36262 8 1 s -0.43223
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7.1 2.00000 0.00000 2 1 py 0.45548 4 1 pz 0.40343 4 1 py 0.29615 8 1 s 0.46030
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10 1 s 0.48283
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8.1 2.00000 0.00000 1 1 pz -0.28907 2 1 pz 0.54941 4 1 pz -0.31847 4 1 py 0.62490
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6 1 s 0.32869 8 1 s -0.39194
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9.1 2.00000 0.00000 1 4 s -0.26815 1 1 pz 0.50631 2 1 py -0.33867 4 4 s 0.26857
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4 1 pz 0.29998 4 1 py 0.47333 6 1 s -0.40179 10 1 s 0.49430
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10 3 s -0.25434
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1.2 2.00000 0.00000 1 1 px 0.66196 6 1 s 0.82092 6 3 s -0.40688
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2.2 1.00000 0.00000 2 1 px 0.45358 4 1 px 0.66848
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3.2 1.00000 0.00000 2 1 px -0.89072 4 1 px 0.65467 6 1 s 0.26034
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1.3 2.00000 0.00000 2 1 s 0.95225 4 1 s 0.30817
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2.3 2.00000 0.00000 2 1 s -0.30821 4 1 s 0.95168
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3.3 2.00000 0.00000 2 2 s 0.73825 2 4 s -0.26086 4 2 s 0.51928 8 1 s 0.28719
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4.3 2.00000 0.00000 1 1 py -0.27379 2 2 s -0.38071 2 1 pz 0.38686 4 2 s 0.52608
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8 1 s -0.39512 8 3 s 0.28016 10 1 s 0.50586 10 3 s -0.31721
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5.3 2.00000 0.00000 2 4 s 0.33939 2 1 py 0.46116 2 1 pz -0.41432 4 4 s 0.29069
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4 1 pz 0.60815 8 1 s 0.48950 8 3 s -0.27938 10 1 s 0.53871
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10 3 s -0.29301
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6.3 2.00000 0.00000 1 1 py -0.54694 2 1 py 0.54546 2 1 pz 0.39754 4 1 pz -0.25517
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8 1 s 0.44412 10 1 s -0.31646
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7.3 1.00000 0.00000 1 4 py 0.32855 2 5 s 1.73721 2 3 py -0.46259 2 3 pz 0.30126
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2 4 py -1.56805 2 4 pz 1.31935 4 3 py -0.83975 4 4 py -1.46299
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8 3 s 0.53066 8 4 s 2.96245 10 3 s 0.55397 10 4 s 1.70072
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1.4 1.00000 0.00000 2 1 px 0.72020 4 1 px 0.49964
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2.4 1.00000 0.00000 2 1 px 0.72741 4 1 px -1.03442
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CI Coefficients of symmetry 1
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=============================
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20 0 20 0.95608066
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22 0 00 -0.16518369
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ba 0 ab -0.10644220
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ab 0 ba -0.10644220
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02 0 20 -0.08262639
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20 0 02 -0.07840636
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00 0 22 -0.07573233
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bb 0 aa 0.07542127
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aa 0 bb 0.07542127
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Energy: -192.90377747
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CI Coefficients of symmetry 2
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=============================
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20 b a0 -0.69009149
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20 a b0 0.69009149
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02 a b0 -0.07332536
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02 b a0 0.07332536
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bb a a0 0.07236449
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aa b b0 0.07236449
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ab b 0a -0.05827376
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ba a 0b -0.05827376
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00 a b2 -0.05074359
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00 b a2 0.05074359
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Energy: -192.68043158
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -192.903777471435
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Nuclear energy 156.89001588
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Kinetic energy 193.22960327
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One electron energy -571.30980936
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Two electron energy 221.51601601
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Virial ratio 1.99831379
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20643902
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.52468128
|
|
|
|
Results for state 1.2
|
|
=====================
|
|
!MCSCF STATE 1.2 Energy -192.680431579605
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.15492158
|
|
One electron energy -564.25316189
|
|
Two electron energy 214.68271444
|
|
Virial ratio 2.00273482
|
|
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.02722547
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.06919572
|
|
|
|
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> -0.206439018746 au = -0.524681281264 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> 0.027225473320 au = 0.069195718480 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> -0.380435132993 au = -0.966906325313 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.29029 2 1 s 0.90795 4 1 s 0.41903
|
|
2.1 2.00000 -11.28824 2 1 s -0.41813 4 1 s 0.90885
|
|
3.1 2.00000 -11.27757 1 1 s 0.99986
|
|
4.1 2.00000 -1.21306 1 2 s 0.36552 1 4 s -0.27667 2 2 s 0.55542 4 2 s 0.57875
|
|
5.1 2.00000 -1.00973 1 2 s -0.60635 1 4 s 0.29379 2 1 pz 0.28478 4 2 s 0.58110
|
|
6 1 s -0.37146
|
|
6.1 2.00000 -0.81001 1 2 s 0.33343 2 2 s -0.52507 4 2 s 0.25908 4 1 pz 0.35786
|
|
4 1 py -0.29000 6 1 s 0.36262 8 1 s -0.43223
|
|
7.1 2.00000 -0.75241 2 1 py 0.45548 4 1 pz 0.40343 4 1 py 0.29615 8 1 s 0.46030
|
|
10 1 s 0.48283
|
|
8.1 2.00000 -0.58576 1 1 pz -0.28907 2 1 pz 0.54941 4 1 pz -0.31847 4 1 py 0.62490
|
|
6 1 s 0.32869 8 1 s -0.39194
|
|
9.1 2.00000 -0.56187 1 4 s -0.26815 1 1 pz 0.50631 2 1 py -0.33867 4 4 s 0.26857
|
|
4 1 pz 0.29998 4 1 py 0.47333 6 1 s -0.40179 10 1 s 0.49430
|
|
10 3 s -0.25434
|
|
1.2 2.00000 -0.61920 1 1 px 0.66196 6 1 s 0.82092 6 3 s -0.40688
|
|
2.2 1.93613 -0.47362 2 1 px 0.44682 4 1 px 0.67342
|
|
3.2 0.07829 0.11529 2 1 px -0.89413 4 1 px 0.64959 6 1 s 0.26150
|
|
1.3 2.00000 -11.29019 2 1 s 0.95225 4 1 s 0.30817
|
|
2.3 2.00000 -11.28750 2 1 s -0.30821 4 1 s 0.95168
|
|
3.3 2.00000 -1.02419 2 2 s 0.73825 2 4 s -0.26086 4 2 s 0.51928 8 1 s 0.28719
|
|
4.3 2.00000 -0.78253 1 1 py -0.27379 2 2 s -0.38071 2 1 pz 0.38686 4 2 s 0.52608
|
|
8 1 s -0.39512 8 3 s 0.28016 10 1 s 0.50586 10 3 s -0.31721
|
|
5.3 2.00000 -0.61979 2 4 s 0.33939 2 1 py 0.46116 2 1 pz -0.41432 4 4 s 0.29069
|
|
4 1 pz 0.60815 8 1 s 0.48950 8 3 s -0.27938 10 1 s 0.53871
|
|
10 3 s -0.29301
|
|
6.3 2.00000 -0.55795 1 1 py -0.54694 2 1 py 0.54546 2 1 pz 0.39754 4 1 pz -0.25517
|
|
8 1 s 0.44412 10 1 s -0.31646
|
|
7.3 0.50000 0.01582 1 4 py 0.32855 2 5 s 1.73721 2 3 py -0.46259 2 3 pz 0.30126
|
|
2 4 py -1.56805 2 4 pz 1.31935 4 3 py -0.83975 4 4 py -1.46299
|
|
8 3 s 0.53066 8 4 s 2.96245 10 3 s 0.55397 10 4 s 1.70072
|
|
1.4 1.44026 -0.28684 2 1 px 0.71156 4 1 px 0.51183
|
|
2.4 0.04532 0.26472 2 1 px 0.73587 4 1 px -1.02844
|
|
|
|
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 0 20 0.95632729
|
|
22 0 00 -0.16518369
|
|
ab 0 ba -0.10633806
|
|
ba 0 ab -0.10633806
|
|
02 0 20 -0.08244407
|
|
20 0 02 -0.07886765
|
|
00 0 22 -0.07573233
|
|
bb 0 aa 0.07542127
|
|
aa 0 bb 0.07542127
|
|
|
|
Energy: -192.90377747
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
20 a b0 0.68975234
|
|
20 b a0 -0.68975234
|
|
02 b a0 0.07345303
|
|
02 a b0 -0.07345303
|
|
bb a a0 0.07187117
|
|
aa b b0 0.07187117
|
|
ab b 0a -0.05849562
|
|
ba a 0b -0.05849562
|
|
00 a b2 -0.05036769
|
|
00 b a2 0.05036769
|
|
|
|
Energy: -192.68043158
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 * 54.06 10.90 43.04 0.01
|
|
REAL TIME * 63.74 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 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 56 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.50 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 -192.90377747
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
|
|
Number of N-2 electron functions: 253
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1771
|
|
Number of singly external configurations: 749569
|
|
Number of doubly external configurations: 3852383
|
|
Total number of contracted configurations: 4603723
|
|
Total number of uncontracted configurations: 72692920
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410973
|
|
Zeroth-order valence energy: -16.33281953
|
|
Zeroth-order total energy: -96.61691338
|
|
First-order energy: -96.28686409
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04645991 -0.01393797 -192.91771544 -0.01393797 -0.72549839 0.46D-01 0.17D+00 6.64
|
|
2 1 1 1.20985721 -0.76925337 -193.67303085 -0.75531540 0.00365920 0.60D-03 0.52D-03 7.72
|
|
3 1 1 1.19960032 -0.76820268 -193.67198015 0.00105069 -0.00096185 0.11D-04 0.63D-05 8.82
|
|
4 1 1 1.20034816 -0.76845250 -193.67222997 -0.00024982 0.00009375 0.25D-06 0.12D-06 9.91
|
|
5 1 1 1.20028527 -0.76843408 -193.67221155 0.00001842 -0.00001404 0.59D-08 0.28D-08 11.01
|
|
6 1 1 1.20029427 -0.76843680 -193.67221427 -0.00000272 0.00000175 0.16D-09 0.69D-10 12.10
|
|
7 1 1 1.20029311 -0.76843645 -193.67221392 0.00000035 -0.00000026 0.44D-11 0.18D-11 13.19
|
|
8 1 1 1.20029330 -0.76843650 -193.67221397 -0.00000005 0.00000004 0.13D-12 0.52D-13 14.28
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20029330 -0.70834851 -193.61212598
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00329685 0.00172636
|
|
Space S -0.09896397 0.04169966
|
|
Space P -0.60608770 0.15686728
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 0.9%
|
|
S 3.9% 1.8%
|
|
P 0.2% 40.8% 5.3%
|
|
|
|
Initialization: 45.0%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 14.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00172636 gnorms= 0.04169966 gnormp= 0.15686728 gnorm= 1.20029330
|
|
ecorri= -0.00329685 ecorrs= -0.09896397 ecorrp= -0.60608770 ecorr= -0.76843650
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9563273
|
|
2222222222222000 -0.1651837
|
|
2222222/\22220/\ 0.1372549
|
|
2222222//22220\\ 0.1306335
|
|
2222222022222020 -0.0824442
|
|
2222222202222002 -0.0788675
|
|
2222222002222022 -0.0757323
|
|
|
|
|
|
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 0.00172636 -0.00329685 0.76128346
|
|
Singles 0.04169966 -0.09896396 -0.21471781
|
|
Pairs 0.15686728 -0.60608770 -1.31500215
|
|
Total 1.20029330 -0.70834850 -0.76843650
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90377747
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.37052944
|
|
One electron energy -570.14937684
|
|
Two electron energy 219.58714699
|
|
Virial quotient -1.00156014
|
|
Correlation energy -0.76843650
|
|
!RSPT2 STATE 1.1 Energy -193.672213972477
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16319266
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.41476719
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.566124171340
|
|
|
|
Correlation energy -0.79501028
|
|
!RSPT3 STATE 1.1 Energy -193.698787753353
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 * 93.83 39.77 10.90 43.04 0.01
|
|
REAL TIME * 105.50 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: 2 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 8 conf 10 CSFs
|
|
N elec internal: 2850 conf 5594 CSFs
|
|
N-1 el internal: 2230 conf 7388 CSFs
|
|
N-2 el internal: 740 conf 4116 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 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 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 -192.68043158
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D+00
|
|
Number of N-2 electron functions: 247
|
|
Number of N-1 electron functions: 7388
|
|
|
|
Number of internal configurations: 1498
|
|
Number of singly external configurations: 581284
|
|
Number of doubly external configurations: 3750311
|
|
Total number of contracted configurations: 4333093
|
|
Total number of uncontracted configurations: 64880956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410973
|
|
Zeroth-order valence energy: -20.41765448
|
|
Zeroth-order total energy: -100.70174833
|
|
First-order energy: -91.97868325
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1008657 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 374204 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 1.05240539 -0.01572162 -192.69615320 -0.01572162 -0.67595402 0.52D-01 0.14D+00 0.36
|
|
2 1 1 1.19745648 -0.75201673 -193.43244831 -0.73629511 -0.00110640 0.20D-03 0.20D-03 1.23
|
|
3 1 1 1.20411454 -0.75498957 -193.43542115 -0.00297284 -0.00036153 0.20D-05 0.97D-06 2.09
|
|
4 1 1 1.20449944 -0.75511105 -193.43554263 -0.00012147 -0.00001746 0.29D-07 0.19D-07 2.95
|
|
5 1 1 1.20452222 -0.75511797 -193.43554955 -0.00000693 -0.00000310 0.10D-08 0.32D-09 3.81
|
|
6 1 1 1.20452459 -0.75511867 -193.43555025 -0.00000070 -0.00000028 0.22D-10 0.14D-10 4.67
|
|
7 1 1 1.20452487 -0.75511875 -193.43555033 -0.00000008 -0.00000005 0.10D-11 0.35D-12 5.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20452487 -0.69376129 -193.37419287
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00609239 0.00331206
|
|
Space S -0.11602690 0.05289629
|
|
Space P -0.57164200 0.14831652
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 7.1% 3.8%
|
|
P 0.5% 67.8% 10.9%
|
|
|
|
Initialization: 3.1%
|
|
Other: 4.9%
|
|
|
|
Total CPU: 5.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00331206 gnorms= 0.05289629 gnormp= 0.14831652 gnorm= 1.20452487
|
|
ecorri= -0.00609239 ecorrs= -0.11602690 ecorrp= -0.57164200 ecorr= -0.75511875
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9754571
|
|
2222222//2222\\0 0.1244845
|
|
2222222022222/\0 -0.1038783
|
|
2222222/\2222/0\ 0.0748128
|
|
2222222//2222\0\ 0.0730552
|
|
2222222002222/\2 -0.0712307
|
|
2222222202222/0\ 0.0631061
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00331206 -0.00609239 0.74185629
|
|
Singles 0.05289629 -0.11602689 -0.25257703
|
|
Pairs 0.14831652 -0.57164197 -1.24439801
|
|
Total 1.20452487 -0.69376125 -0.75511875
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68043158
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.89022276
|
|
One electron energy -564.67514019
|
|
Two electron energy 214.34957398
|
|
Virial quotient -1.00282714
|
|
Correlation energy -0.75511875
|
|
!RSPT2 STATE 1.2 Energy -193.435550331821
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.01076857
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.02736917
|
|
|
|
!RSPT expec <1.2|H|1.2> -193.330329795273
|
|
|
|
Correlation energy -0.78281858
|
|
!RSPT3 STATE 1.2 Energy -193.463250160893
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 * 121.92 28.09 39.77 10.90 43.04 0.01
|
|
REAL TIME * 134.81 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 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 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 -192.90377747
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04
|
|
Number of N-2 electron functions: 253
|
|
Number of N-1 electron functions: 9104
|
|
|
|
Number of internal configurations: 1771
|
|
Number of singly external configurations: 749569
|
|
Number of doubly external configurations: 3852383
|
|
Total number of contracted configurations: 4603723
|
|
Total number of uncontracted configurations: 72692920
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410973
|
|
Zeroth-order valence energy: -9.91485841
|
|
Zeroth-order total energy: -90.19895226
|
|
First-order energy: -102.70482521
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04197579 -0.01259274 -192.91637021 -0.01259274 -0.72093103 0.42D-01 0.17D+00 0.40
|
|
2 1 1 1.20572935 -0.76438115 -193.66815862 -0.75178841 0.00317394 0.40D-03 0.47D-03 1.49
|
|
3 1 1 1.19568278 -0.76319116 -193.66696863 0.00118999 -0.00084472 0.61D-05 0.45D-05 2.59
|
|
4 1 1 1.19636350 -0.76341458 -193.66719205 -0.00022342 0.00007499 0.10D-06 0.75D-07 3.69
|
|
5 1 1 1.19631310 -0.76339976 -193.66717723 0.00001482 -0.00001081 0.20D-08 0.14D-08 4.79
|
|
6 1 1 1.19631950 -0.76340167 -193.66717914 -0.00000191 0.00000123 0.42D-10 0.29D-10 5.89
|
|
7 1 1 1.19631880 -0.76340146 -193.66717893 0.00000021 -0.00000017 0.10D-11 0.65D-12 6.98
|
|
8 1 1 1.19631890 -0.76340149 -193.66717896 -0.00000003 0.00000002 0.25D-13 0.17D-13 8.07
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19631890 -0.70450582 -193.60828329
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00317554 0.00157472
|
|
Space S -0.09602756 0.03845704
|
|
Space P -0.60530272 0.15628714
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.6%
|
|
S 7.1% 3.2%
|
|
P 0.4% 72.2% 9.2%
|
|
|
|
Initialization: 2.2%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 8.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00157472 gnorms= 0.03845704 gnormp= 0.15628714 gnorm= 1.19631890
|
|
ecorri= -0.00317554 ecorrs= -0.09602756 ecorrp= -0.60530272 ecorr= -0.76340149
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9563273
|
|
2222222222222000 -0.1651837
|
|
2222222/\22220/\ 0.1372549
|
|
2222222//22220\\ 0.1306335
|
|
2222222022222020 -0.0824442
|
|
2222222202222002 -0.0788675
|
|
2222222002222022 -0.0757323
|
|
|
|
|
|
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 0.00157472 -0.00317554 0.75651947
|
|
Singles 0.03845704 -0.09602756 -0.20811066
|
|
Pairs 0.15628714 -0.60530272 -1.31181030
|
|
Total 1.19631890 -0.70450582 -0.76340149
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.90377747
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 193.41521858
|
|
One electron energy -570.29248111
|
|
Two electron energy 219.73528628
|
|
Virial quotient -1.00130269
|
|
Correlation energy -0.76340149
|
|
!RSPT2 STATE 1.1 Energy -193.667178961742
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.17103796
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.43470667
|
|
|
|
!RSPT expec <1.1|H|1.1> -193.567908368118
|
|
|
|
Correlation energy -0.79451233
|
|
!RSPT3 STATE 1.1 Energy -193.698289804176
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 * 155.49 33.56 28.09 39.77 10.90 43.04 0.01
|
|
REAL TIME * 169.76 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: 2 Singlet
|
|
Number of electrons: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 8 conf 10 CSFs
|
|
N elec internal: 2850 conf 5594 CSFs
|
|
N-1 el internal: 2230 conf 7388 CSFs
|
|
N-2 el internal: 740 conf 4116 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 ( 0 2 1 2 )
|
|
Number of external orbitals: 347 ( 118 70 103 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 -192.68043158
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D+00
|
|
Number of N-2 electron functions: 247
|
|
Number of N-1 electron functions: 7388
|
|
|
|
Number of internal configurations: 1498
|
|
Number of singly external configurations: 581284
|
|
Number of doubly external configurations: 3750311
|
|
Total number of contracted configurations: 4333093
|
|
Total number of uncontracted configurations: 64880956
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 156.89001588
|
|
Core energy: -237.17410973
|
|
Zeroth-order valence energy: -14.20119540
|
|
Zeroth-order total energy: -94.48528925
|
|
First-order energy: -98.19514233
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1008657 words, CPU-Time: 0.01 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 374204 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 1.04547575 -0.01364272 -192.69407430 -0.01364272 -0.66823318 0.45D-01 0.14D+00 0.36
|
|
2 1 1 1.18855387 -0.74143442 -193.42186600 -0.72779169 -0.00110702 0.14D-03 0.18D-03 1.22
|
|
3 1 1 1.19510141 -0.74429629 -193.42472787 -0.00286187 -0.00031683 0.11D-05 0.76D-06 2.08
|
|
4 1 1 1.19545696 -0.74440769 -193.42483927 -0.00011140 -0.00001579 0.13D-07 0.85D-08 2.95
|
|
5 1 1 1.19547576 -0.74441339 -193.42484497 -0.00000570 -0.00000238 0.23D-09 0.11D-09 3.81
|
|
6 1 1 1.19547745 -0.74441388 -193.42484546 -0.00000049 -0.00000021 0.39D-11 0.23D-11 4.67
|
|
7 1 1 1.19547761 -0.74441393 -193.42484551 -0.00000004 -0.00000003 0.93D-13 0.43D-13 5.53
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19547761 -0.68577065 -193.36620223
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00575647 0.00285786
|
|
Space S -0.11047156 0.04610712
|
|
Space P -0.56954261 0.14651263
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.0%
|
|
S 6.9% 3.4%
|
|
P 0.7% 68.2% 10.7%
|
|
|
|
Initialization: 2.9%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 5.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00285786 gnorms= 0.04610712 gnormp= 0.14651263 gnorm= 1.19547761
|
|
ecorri= -0.00575647 ecorrs= -0.11047156 ecorrp= -0.56954261 ecorr= -0.74441393
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9754571
|
|
2222222//2222\\0 0.1244845
|
|
2222222022222/\0 -0.1038783
|
|
2222222/\2222/0\ 0.0748128
|
|
2222222//2222\0\ 0.0730552
|
|
2222222002222/\2 -0.0712307
|
|
2222222202222/0\ 0.0631061
|
|
|
|
|
|
RESULTS FOR STATE 1.2
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00285786 -0.00575647 0.73191643
|
|
Singles 0.04610712 -0.11047156 -0.23983694
|
|
Pairs 0.14651263 -0.56954259 -1.23649342
|
|
Total 1.19547761 -0.68577061 -0.74441393
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -192.68043158
|
|
Nuclear energy 156.89001588
|
|
Kinetic energy 192.84274131
|
|
One electron energy -564.55258055
|
|
Two electron energy 214.23771917
|
|
Virial quotient -1.00301854
|
|
Correlation energy -0.74441393
|
|
!RSPT2 STATE 1.2 Energy -193.424845508206
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.01273493
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.03236685
|
|
|
|
!RSPT expec <1.2|H|1.2> -193.332951714941
|
|
|
|
Correlation energy -0.78007322
|
|
!RSPT3 STATE 1.2 Energy -193.460504797719
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2924.07 500 700 610 900 950 970 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 * 183.55 28.07 33.56 28.09 39.77 10.90 43.04 0.01
|
|
REAL TIME * 199.04 SEC
|
|
DISK USED * 9.62 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -193.460504797719
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-193.46050480 -193.69828980 -193.46325016 -193.69878775 -192.68043158
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|