1261 lines
52 KiB
Plaintext
1261 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1198766/molpro.bl2JHMRxFE/
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Global scratch directory : /state/partition1/1198766/molpro.bl2JHMRxFE/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198766/molpro.bl2JHMRxFE/
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id : irsamc
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Nodes nprocs
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compute-1-4.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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***,thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As calculation
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memory,2000,m
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file,2,thioprop_sa2cas7_avtz_as.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C -0.00382924 0.00000000 -1.25249909
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C -2.27832423 0.00000000 0.15152736
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C -4.26309583 0.00000000 1.29548793
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S 2.81920288 0.00000000 -0.00828974
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H -0.23056990 0.00000000 -3.28862183
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H -5.97712967 0.00000000 2.33206931}
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BASIS=AVTZ
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INT
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{MULTI
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occ,16,5
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closed,13,1
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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= 0.13 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 * thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap,1As calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 15:09:36
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 thioprop_sa2cas7_avtz_as.wfu assigned. Implementation=df Size= 20.07 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(1:2) = -0.74093469 -0.23101401
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.19715717 -0.17669203
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_DMX_SCF = -0.96095538
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.20345835
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_HOMO = 15.10000000
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_EHOMO = -0.35521203
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_LUMO = 4.20000000
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_ELUMO = 0.02172026
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_ENERGY(1:2) = -512.34872191 -512.27286909
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 115.82702136
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2141.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 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/THIOPROPYNAL/molpro.xml
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_PGROUP = Cs
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_TIME = 12:38:11
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -4.92843117 -4.92843117
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.16947712 1.16947712
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_DMX_NUC(1:2) = -0.37194929 -0.37194929
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.07790884 0.07790884
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_TRDMX = -0.00000000
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_TRDMY = 0.00573932
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.19 0.02
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REAL TIME * 0.60 SEC
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DISK USED * 31.55 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 S S aug-cc-pVTZ selected for orbital group 2
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Library entry S P aug-cc-pVTZ selected for orbital group 2
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Library entry S D aug-cc-pVTZ selected for orbital group 2
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Library entry S F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group Cs
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 -0.003829240 0.000000000 -1.252499090
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2 C 6.00 -2.278324230 0.000000000 0.151527360
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3 C 6.00 -4.263095830 0.000000000 1.295487930
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4 S 16.00 2.819202880 0.000000000 -0.008289740
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5 H 1.00 -0.230569900 0.000000000 -3.288621830
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6 H 1.00 -5.977129670 0.000000000 2.332069310
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Bond lengths in Bohr (Angstrom)
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1-2 2.672941775 1-4 3.085055471 1-5 2.048708652 2-3 2.290843532 3-6 2.003100837
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( 1.414459873) ( 1.632541050) ( 1.084129930) ( 1.212262191) ( 1.059995314)
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Bond angles
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1-2-3 178.27112831 2-1-4 124.52854697 2-1-5 115.33245834 2-3-6 178.79388329
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4-1-5 120.13899470
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 339
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NUMBER OF SYMMETRY AOS: 299
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NUMBER OF CONTRACTIONS: 234 ( 155A' + 79A" )
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NUMBER OF INNER CORE ORBITALS: 1 ( 1A' + 0A" )
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NUMBER OF OUTER CORE ORBITALS: 7 ( 6A' + 1A" )
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NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" )
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NUCLEAR REPULSION ENERGY 115.82702136
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Eigenvalues of metric
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1 0.759E-05 0.109E-04 0.247E-04 0.284E-04 0.878E-04 0.104E-03 0.113E-03 0.195E-03
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2 0.377E-03 0.755E-03 0.193E-02 0.273E-02 0.426E-02 0.467E-02 0.524E-02 0.597E-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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1016.070 MB (compressed) written to integral file ( 57.3%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 192697675. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 221498490. AND WROTE 187482418. INTEGRALS IN 541 RECORDS. CPU TIME: 3.08 SEC, REAL TIME: 4.84 SEC
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SORT2 READ 187482418. AND WROTE 192697675. INTEGRALS IN 3876 RECORDS. CPU TIME: 5.31 SEC, REAL TIME: 6.41 SEC
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FILE SIZES: FILE 1: 1047.6 MBYTE, FILE 4: 2269.2 MBYTE, TOTAL: 3316.8 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 19 897.19 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 27.37 27.17 0.02
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REAL TIME * 33.78 SEC
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DISK USED * 3.11 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: 14 ( 13 1 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 213 ( 139 74 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 254 (617 determinants, 1225 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 236 (608 determinants, 1225 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 2637 ( 43 closed/active, 1881 closed/virtual, 0 active/active, 713 active/virtual )
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Total number of variables: 3862
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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 14 35 0 -512.31079550 -512.31079550 -0.00000000 0.00001877 0.00000000 0.00000000 0.39E-08 6.01
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-08)
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Final energy: -512.31079550
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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 4 1 s 1.00003
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2.1 2.00000 0.00000 1 1 s 1.00013
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3.1 2.00000 0.00000 2 1 s 0.97391
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4.1 2.00000 0.00000 3 1 s 0.97440
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5.1 2.00000 0.00000 4 2 s 0.99841
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6.1 2.00000 0.00000 4 1 px 0.90531 4 1 pz 0.41720
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7.1 2.00000 0.00000 4 1 px -0.41761 4 1 pz 0.90586
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8.1 2.00000 0.00000 1 2 s 0.61154 2 2 s 0.47201 2 4 s -0.28318 3 2 s 0.25423
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4 3 s 0.44898
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9.1 2.00000 0.00000 2 2 s 0.51242 2 4 s -0.31571 2 1 px -0.26270 3 2 s 0.61063
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4 3 s -0.41224
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10.1 2.00000 0.00000 1 2 s -0.38269 1 1 px 0.35295 2 1 px -0.32908 3 2 s 0.36362
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4 3 s 0.60875 5 1 s -0.26766
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11.1 2.00000 0.00000 2 2 s 0.34200 3 2 s -0.30208 3 4 s -0.36517 3 1 px 0.47413
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3 1 pz -0.28998 5 1 s -0.33813 6 1 s -0.66805 6 3 s 0.34866
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12.1 2.00000 0.00000 1 1 pz 0.54783 2 1 px 0.42972 3 1 px -0.33934 5 1 s -0.56426
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6 1 s 0.32030
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13.1 2.00000 0.00000 1 1 px -0.45904 1 1 pz -0.28980 4 3 s 0.35961 4 2 px 0.62578
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4 2 pz 0.25273 5 1 s 0.27408
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14.1 1.00000 0.00000 2 1 px 0.31257 2 1 pz 0.54752 3 1 px 0.32048 3 1 pz 0.54506
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15.1 1.00000 0.00000 4 2 px -0.37722 4 2 pz 0.88265
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16.1 1.00000 0.00000 2 1 px -0.48626 2 1 pz -0.82048 3 1 px 0.48066 3 1 pz 0.81448
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1.2 2.00000 0.00000 4 1 py 0.99870
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2.2 1.00000 0.00000 1 1 py 0.30883 2 1 py 0.59596 3 1 py 0.52139
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3.2 1.00000 0.00000 1 1 py 0.35552 3 1 py -0.29811 4 2 py 0.76493
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4.2 1.00000 0.00000 1 1 py 0.74990 3 1 py -0.35676 4 2 py -0.59301
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5.2 1.00000 0.00000 1 1 py -0.40300 2 1 py 0.97631 3 1 py -0.87862
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CI Coefficients of symmetry 1
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=============================
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220 2200 0.91218743
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220 2020 -0.20259142
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220 2ba0 -0.16606968
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220 2ab0 0.16606968
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022 2200 -0.12453660
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220 0202 -0.08222576
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a2b b20a -0.06194866
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b2a a20b -0.06194866
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220 baab 0.05411766
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220 abba 0.05411766
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Energy: -512.34872191
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CI Coefficients of symmetry 2
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=============================
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2b0 22a0 0.65971681
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2a0 22b0 -0.65971681
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2b0 2a20 0.17021530
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2a0 2b20 -0.17021530
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0b2 22a0 -0.09053975
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0a2 22b0 0.09053975
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2b0 a2ba 0.06365808
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2a0 b2ab 0.06365808
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2b0 02a2 -0.06262753
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2a0 02b2 0.06262753
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Energy: -512.27286909
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -512.348721914489
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Nuclear energy 115.82702136
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Kinetic energy 512.28106659
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One electron energy -933.69460126
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Two electron energy 305.51885798
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Virial ratio 2.00013207
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!MCSCF STATE 1.1 Dipole moment -0.74093472 0.00000000 -0.19715716
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Dipole moment /Debye -1.88314486 0.00000000 -0.50109069
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -512.272869085474
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Nuclear energy 115.82702136
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Kinetic energy 512.34626071
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One electron energy -933.31779232
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Two electron energy 305.21790187
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Virial ratio 1.99985675
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!MCSCF STATE 1.2 Dipole moment -0.23101403 0.00000000 -0.17669202
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Dipole moment /Debye -0.58714063 0.00000000 -0.44907690
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State-averaged charge density matrix saved on record 2141.2 (density set 1)
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Expectation values: (only non-zero values are shown)
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!MCSCF expec <1.1|DMX|1.1> -0.740934718297 au = -1.883144861328 Debye
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!MCSCF expec <1.2|DMX|1.2> -0.231014028365 au = -0.587140634213 Debye
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!MCSCF expec <1.1|DMZ|1.1> -0.197157158397 au = -0.501090690638 Debye
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!MCSCF expec <1.2|DMZ|1.2> -0.176692019588 au = -0.449076903146 Debye
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Transition values: (only non-zero values with the ground state are shown)
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!MCSCF trans <1.1|DMY|1.2> 0.005739323075 au = 0.014586948742 Debye
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -91.97982 4 1 s 1.00003
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2.1 2.00000 -11.29781 1 1 s 1.00013
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3.1 2.00000 -11.23567 2 1 s 0.97391
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4.1 2.00000 -11.22765 3 1 s 0.97440
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5.1 2.00000 -8.98209 4 2 s 0.99841
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6.1 2.00000 -6.66226 4 1 px 0.90531 4 1 pz 0.41720
|
|
7.1 2.00000 -6.66109 4 1 px -0.41761 4 1 pz 0.90586
|
|
8.1 2.00000 -1.10402 1 2 s 0.61154 2 2 s 0.47201 2 4 s -0.28318 3 2 s 0.25423
|
|
4 3 s 0.44898
|
|
9.1 2.00000 -1.01254 2 2 s 0.51242 2 4 s -0.31571 2 1 px -0.26270 3 2 s 0.61063
|
|
4 3 s -0.41224
|
|
10.1 2.00000 -0.85369 1 2 s -0.38269 1 1 px 0.35295 2 1 px -0.32908 3 2 s 0.36362
|
|
4 3 s 0.60875 5 1 s -0.26766
|
|
11.1 2.00000 -0.72384 2 2 s 0.34200 3 2 s -0.30208 3 4 s -0.36517 3 1 px 0.47413
|
|
3 1 pz -0.28998 5 1 s -0.33813 6 1 s -0.66805 6 3 s 0.34866
|
|
12.1 2.00000 -0.65969 1 1 pz 0.54783 2 1 px 0.42972 3 1 px -0.33934 5 1 s -0.56426
|
|
6 1 s 0.32030
|
|
13.1 2.00000 -0.55718 1 1 px -0.45904 1 1 pz -0.28980 4 3 s 0.35961 4 2 px 0.62578
|
|
4 2 pz 0.25273 5 1 s 0.27408
|
|
14.1 1.93729 -0.40492 2 1 px 0.30593 2 1 pz 0.54788 3 1 px 0.32019 3 1 pz 0.54163
|
|
15.1 1.50048 -0.29244 4 2 px -0.37914 4 2 pz 0.87946
|
|
16.1 0.06179 0.29816 2 1 px -0.48678 2 1 pz -0.82069 3 1 px 0.48049 3 1 pz 0.81401
|
|
1.2 2.00000 -6.66097 4 1 py 0.99870
|
|
2.2 1.93010 -0.47347 1 1 py 0.44472 2 1 py 0.46039 3 1 py 0.34048 4 2 py 0.47086
|
|
3.2 1.88976 -0.36945 2 1 py -0.43448 3 1 py -0.48018 4 2 py 0.63345
|
|
4.2 0.62143 -0.05170 1 1 py 0.72237 3 1 py -0.41913 4 2 py -0.58396
|
|
5.2 0.05916 0.34977 1 1 py -0.44131 2 1 py 0.97402 3 1 py -0.85895
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 2200 0.90931038
|
|
220 2ba0 -0.16118856
|
|
220 2ab0 0.16118856
|
|
220 2020 -0.14019371
|
|
022 2200 -0.12291864
|
|
220 0220 -0.10544193
|
|
220 ab20 0.08514116
|
|
220 ba20 -0.08514116
|
|
220 b2a0 -0.06788784
|
|
220 a2b0 0.06788784
|
|
220 2002 -0.05848490
|
|
a2b 2b0a 0.05745449
|
|
b2a 2a0b 0.05745449
|
|
220 baab 0.05720250
|
|
220 abba 0.05720250
|
|
|
|
Energy: -512.34872191
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
2b0 22a0 0.65798061
|
|
2a0 22b0 -0.65798061
|
|
2b0 2a20 0.13075300
|
|
2a0 2b20 -0.13075300
|
|
2a0 b220 -0.10651736
|
|
2b0 a220 0.10651736
|
|
0b2 22a0 -0.09017450
|
|
0a2 22b0 0.09017450
|
|
2b0 a2ba 0.05979339
|
|
2a0 b2ab 0.05979339
|
|
|
|
Energy: -512.27286909
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 972.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 37.97 10.60 27.17 0.02
|
|
REAL TIME * 45.15 SEC
|
|
DISK USED * 3.11 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: 185 conf 254 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6600 conf 37750 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 7 1 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 3.07 sec, npass= 1 Memory used: 2.93 MW
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -512.34872191
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5420
|
|
Number of singly external configurations: 3002988
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4953039
|
|
Total number of uncontracted configurations: 456820436
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.42D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 115.82702136
|
|
Core energy: -559.20890571
|
|
Zeroth-order valence energy: -12.93068257
|
|
Zeroth-order total energy: -456.31256692
|
|
First-order energy: -56.03615499
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04474712 -0.01342414 -512.36214605 -0.01342414 -0.48996606 0.45D-01 0.11D+00 5.52
|
|
2 1 1 1.15446998 -0.53956335 -512.88828526 -0.52613921 -0.00029596 0.18D-03 0.16D-03 9.81
|
|
3 1 1 1.15460321 -0.54045385 -512.88917576 -0.00089050 -0.00058603 0.27D-05 0.82D-06 14.09
|
|
4 1 1 1.15474778 -0.54050536 -512.88922727 -0.00005151 -0.00000652 0.31D-07 0.18D-07 18.38
|
|
5 1 1 1.15475704 -0.54050823 -512.88923014 -0.00000287 -0.00000549 0.61D-09 0.25D-09 22.66
|
|
6 1 1 1.15475868 -0.54050873 -512.88923064 -0.00000050 -0.00000015 0.13D-10 0.52D-11 26.93
|
|
7 1 1 1.15475884 -0.54050877 -512.88923069 -0.00000005 -0.00000007 0.28D-12 0.14D-12 31.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.15475884 -0.49408112 -512.84280303
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00426223 0.00220168
|
|
Space S -0.10724946 0.04501661
|
|
Space P -0.38256942 0.10754056
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 8.7% 6.2%
|
|
P 0.3% 63.2% 2.9%
|
|
|
|
Initialization: 15.2%
|
|
Other: 2.1%
|
|
|
|
Total CPU: 31.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00220168 gnorms= 0.04501661 gnormp= 0.10754056 gnorm= 1.15475884
|
|
ecorri= -0.00426223 ecorrs= -0.10724946 ecorrp= -0.38256942 ecorr= -0.54050877
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202200 0.9093104
|
|
2222222202/\0 0.2279550
|
|
2222222202020 -0.1401939
|
|
2222220222200 -0.1229192
|
|
222222220/\20 0.1204072
|
|
2222222200220 -0.1054410
|
|
222222/2\2/0\ -0.0966954
|
|
222222220/2\0 0.0960079
|
|
222222220/\/\ -0.0883384
|
|
222222/2\/20\ 0.0648328
|
|
2222222202002 -0.0584851
|
|
222222220/\02 -0.0579526
|
|
|
|
|
|
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 0.00220168 -0.00426223 0.53118327
|
|
Singles 0.04501661 -0.10724946 -0.23465489
|
|
Pairs 0.10754056 -0.38256941 -0.83703715
|
|
Total 1.15475884 -0.49408110 -0.54050877
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -512.34872191
|
|
Nuclear energy 115.82702136
|
|
Kinetic energy 512.52881557
|
|
One electron energy -933.35203275
|
|
Two electron energy 304.63578071
|
|
Virial quotient -1.00070321
|
|
Correlation energy -0.54050877
|
|
!RSPT2 STATE 1.1 Energy -512.889230685842
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment -0.70479966 0.00000000 -0.17853821
|
|
Dipole moment /Debye -1.79130472 0.00000000 -0.45376915
|
|
|
|
!RSPT expec <1.1|H|1.1> -512.838815732046
|
|
|
|
Correlation energy -0.56594018
|
|
!RSPT3 STATE 1.1 Energy -512.914662095383
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 972.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 129.11 91.13 10.60 27.17 0.02
|
|
REAL TIME * 138.35 SEC
|
|
DISK USED * 3.11 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: 172 conf 236 CSFs
|
|
N elec internal: 5334 conf 10696 CSFs
|
|
N-1 el internal: 8121 conf 28252 CSFs
|
|
N-2 el internal: 6302 conf 37605 CSFs
|
|
|
|
Number of electrons in valence space: 20
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 8 ( 7 1 )
|
|
Number of closed-shell orbitals: 6 ( 6 0 )
|
|
Number of active orbitals: 7 ( 3 4 )
|
|
Number of external orbitals: 213 ( 139 74 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -512.27286909
|
|
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.49D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 28252
|
|
|
|
Number of internal configurations: 5276
|
|
Number of singly external configurations: 3014688
|
|
Number of doubly external configurations: 1944631
|
|
Total number of contracted configurations: 4964595
|
|
Total number of uncontracted configurations: 454892214
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.42D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 115.82702136
|
|
Core energy: -559.20890571
|
|
Zeroth-order valence energy: -12.54163865
|
|
Zeroth-order total energy: -455.92352300
|
|
First-order energy: -56.34934608
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.04960497 -0.01488149 -512.28775058 -0.01488149 -0.49695957 0.50D-01 0.11D+00 1.10
|
|
2 1 1 1.16033180 -0.54766891 -512.82053800 -0.53278742 -0.00056306 0.21D-03 0.18D-03 5.42
|
|
3 1 1 1.16085613 -0.54875671 -512.82162579 -0.00108780 -0.00061437 0.34D-05 0.11D-05 9.74
|
|
4 1 1 1.16104189 -0.54882211 -512.82169119 -0.00006540 -0.00000681 0.44D-07 0.29D-07 14.06
|
|
5 1 1 1.16105428 -0.54882596 -512.82169504 -0.00000385 -0.00000632 0.13D-08 0.42D-09 18.38
|
|
6 1 1 1.16105653 -0.54882663 -512.82169572 -0.00000068 -0.00000017 0.30D-10 0.16D-10 22.69
|
|
7 1 1 1.16105678 -0.54882671 -512.82169579 -0.00000007 -0.00000009 0.12D-11 0.39D-12 27.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.16105678 -0.50050967 -512.77337876
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00338525 0.00180268
|
|
Space S -0.11277282 0.05014097
|
|
Space P -0.38435160 0.10911314
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.5%
|
|
S 10.4% 7.4%
|
|
P 0.3% 73.2% 3.4%
|
|
|
|
Initialization: 1.3%
|
|
Other: 2.5%
|
|
|
|
Total CPU: 27.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00180268 gnorms= 0.05014097 gnormp= 0.10911314 gnorm= 1.16105678
|
|
ecorri= -0.00338525 ecorrs= -0.11277282 ecorrp= -0.38435160 ecorr= -0.54882671
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/022\0 0.9305250
|
|
2222222/02\20 0.1849125
|
|
2222222/0\220 0.1506389
|
|
2222220/222\0 -0.1275260
|
|
2222222/0\2/\ -0.0931973
|
|
222222//\2/\\ -0.0641029
|
|
2222222/0220\ -0.0583135
|
|
2222222/0/\\2 -0.0536372
|
|
2222222/002\2 -0.0530592
|
|
2222222/020\2 -0.0518883
|
|
222222/2022\0 0.0514276
|
|
222222//\/2\\ 0.0510499
|
|
|
|
|
|
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 0.00180268 -0.00338524 0.54140260
|
|
Singles 0.05014097 -0.11277281 -0.24731883
|
|
Pairs 0.10911314 -0.38435160 -0.84291048
|
|
Total 1.16105678 -0.50050965 -0.54882671
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -512.27286909
|
|
Nuclear energy 115.82702136
|
|
Kinetic energy 512.65123694
|
|
One electron energy -933.10148738
|
|
Two electron energy 304.45277023
|
|
Virial quotient -1.00033250
|
|
Correlation energy -0.54882671
|
|
!RSPT2 STATE 1.2 Energy -512.821695791063
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment -0.26219954 0.00000000 -0.19419421
|
|
Dipole moment /Debye -0.66640111 0.00000000 -0.49356011
|
|
|
|
!RSPT expec <1.2|H|1.2> -512.762409804826
|
|
|
|
Correlation energy -0.56838459
|
|
!RSPT3 STATE 1.2 Energy -512.841253673836
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 972.54 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 216.38 87.27 91.13 10.60 27.17 0.02
|
|
REAL TIME * 227.38 SEC
|
|
DISK USED * 3.11 GB
|
|
**********************************************************************************************************************************
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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: 6
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Maximum number of spin couplings: 42
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Reference space: 185 conf 254 CSFs
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N elec internal: 5334 conf 10696 CSFs
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N-1 el internal: 8121 conf 28252 CSFs
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N-2 el internal: 6600 conf 37750 CSFs
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Number of electrons in valence space: 20
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Maximum number of open shell orbitals in reference space: 6
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Maximum number of open shell orbitals in internal spaces: 10
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Number of core orbitals: 8 ( 7 1 )
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Number of closed-shell orbitals: 6 ( 6 0 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 213 ( 139 74 )
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Molecular orbitals read from record 2141.2 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: 12
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -512.34872191
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Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.19D-02
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Number of N-2 electron functions: 169
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Number of N-1 electron functions: 28252
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Number of internal configurations: 5420
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Number of singly external configurations: 3002988
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Number of doubly external configurations: 1944631
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Total number of contracted configurations: 4953039
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Total number of uncontracted configurations: 456820436
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.42D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 115.82702136
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Core energy: -559.20890571
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Zeroth-order valence energy: -8.06968294
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Zeroth-order total energy: -451.45156729
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First-order energy: -60.89715463
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Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.11 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04122730 -0.01236819 -512.36109010 -0.01236819 -0.48531016 0.41D-01 0.11D+00 1.13
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2 1 1 1.14982652 -0.53356012 -512.88228203 -0.52119193 -0.00042726 0.14D-03 0.15D-03 5.42
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3 1 1 1.14991925 -0.53438392 -512.88310583 -0.00082380 -0.00054433 0.22D-05 0.74D-06 9.70
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4 1 1 1.15005741 -0.53443267 -512.88315459 -0.00004875 -0.00000821 0.22D-07 0.15D-07 13.98
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5 1 1 1.15006565 -0.53443523 -512.88315714 -0.00000255 -0.00000487 0.43D-09 0.21D-09 18.26
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6 1 1 1.15006715 -0.53443568 -512.88315760 -0.00000045 -0.00000016 0.82D-11 0.42D-11 22.54
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7 1 1 1.15006729 -0.53443572 -512.88315763 -0.00000004 -0.00000006 0.18D-12 0.10D-12 26.83
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Energies without level shift correction:
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7 1 1 1.15006729 -0.48941553 -512.83813745
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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 -0.00410512 0.00200754
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Space S -0.10432059 0.04175968
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Space P -0.38098983 0.10630008
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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 1.6%
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S 10.1% 7.3%
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P 0.3% 73.5% 3.4%
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Initialization: 1.3%
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Other: 2.4%
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Total CPU: 26.8 seconds
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=====================================
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gnormi= 1.00200754 gnorms= 0.04175968 gnormp= 0.10630008 gnorm= 1.15006729
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ecorri= -0.00410512 ecorrs= -0.10432059 ecorrp= -0.38098983 ecorr= -0.53443572
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Reference coefficients greater than 0.0500000
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=============================================
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2222222202200 0.9093104
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2222222202/\0 0.2279550
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2222222202020 -0.1401939
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2222220222200 -0.1229192
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222222220/\20 0.1204072
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2222222200220 -0.1054410
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222222/2\2/0\ -0.0966954
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222222220/2\0 0.0960079
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222222220/\/\ -0.0883384
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222222/2\/20\ 0.0648328
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2222222202002 -0.0584851
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222222220/\02 -0.0579526
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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 0.00200754 -0.00410512 0.52547023
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Singles 0.04175968 -0.10432058 -0.22783358
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Pairs 0.10630008 -0.38098982 -0.83207237
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Total 1.15006729 -0.48941552 -0.53443572
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -512.34872191
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Nuclear energy 115.82702136
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Kinetic energy 512.53181519
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One electron energy -933.36973792
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Two electron energy 304.65955893
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Virial quotient -1.00068550
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Correlation energy -0.53443572
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!RSPT2 STATE 1.1 Energy -512.883157634159
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Properties without orbital relaxation:
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!RSPT2 STATE 1.1 Dipole moment -0.71357302 0.00000000 -0.18351121
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Dipole moment /Debye -1.81360292 0.00000000 -0.46640842
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!RSPT expec <1.1|H|1.1> -512.840154977674
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Correlation energy -0.56518110
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!RSPT3 STATE 1.1 Energy -512.913903016445
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 972.54 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 303.14 86.75 87.27 91.13 10.60 27.17 0.02
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REAL TIME * 315.89 SEC
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DISK USED * 3.11 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: 2 Singlet
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Number of electrons: 36
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Maximum number of shells: 6
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Maximum number of spin couplings: 42
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Reference space: 172 conf 236 CSFs
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N elec internal: 5334 conf 10696 CSFs
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N-1 el internal: 8121 conf 28252 CSFs
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N-2 el internal: 6302 conf 37605 CSFs
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Number of electrons in valence space: 20
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Maximum number of open shell orbitals in reference space: 6
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Maximum number of open shell orbitals in internal spaces: 10
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Number of core orbitals: 8 ( 7 1 )
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Number of closed-shell orbitals: 6 ( 6 0 )
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Number of active orbitals: 7 ( 3 4 )
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Number of external orbitals: 213 ( 139 74 )
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Molecular orbitals read from record 2141.2 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: 12
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Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
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1 -512.27286909
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Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.49D-02
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Number of N-2 electron functions: 169
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Number of N-1 electron functions: 28252
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Number of internal configurations: 5276
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Number of singly external configurations: 3014688
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Number of doubly external configurations: 1944631
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Total number of contracted configurations: 4964595
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Total number of uncontracted configurations: 454892214
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Weight factors for SA-density in H0: 1.000000
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FIMAX= 0.42D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 115.82702136
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Core energy: -559.20890571
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Zeroth-order valence energy: -7.86788597
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Zeroth-order total energy: -451.24977032
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First-order energy: -61.02309877
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Diagonal Coupling coefficients finished. Storage: 2163475 words, CPU-Time: 0.11 seconds.
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Energy denominators for pairs finished in 0 passes. Storage: 344059 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 1.04227976 -0.01268393 -512.28555301 -0.01268393 -0.48641832 0.42D-01 0.11D+00 1.10
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2 1 1 1.14949577 -0.53380897 -512.80667806 -0.52112504 -0.00062240 0.15D-03 0.16D-03 5.43
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3 1 1 1.14986744 -0.53475179 -512.80762087 -0.00094281 -0.00054637 0.24D-05 0.84D-06 9.76
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4 1 1 1.15002953 -0.53480839 -512.80767747 -0.00005660 -0.00000748 0.23D-07 0.21D-07 14.08
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5 1 1 1.15003868 -0.53481123 -512.80768031 -0.00000284 -0.00000516 0.57D-09 0.26D-09 18.40
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6 1 1 1.15004045 -0.53481176 -512.80768085 -0.00000053 -0.00000016 0.11D-10 0.70D-11 22.71
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7 1 1 1.15004061 -0.53481181 -512.80768089 -0.00000004 -0.00000006 0.32D-12 0.16D-12 27.03
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Energies without level shift correction:
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7 1 1 1.15004061 -0.48979962 -512.76266871
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Energy contributions for state 1.2:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00318814 0.00154058
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Space S -0.10659425 0.04294158
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Space P -0.38001724 0.10555845
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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 1.5%
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S 10.6% 7.4%
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P 0.4% 73.2% 3.3%
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Initialization: 1.3%
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Other: 2.4%
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Total CPU: 27.0 seconds
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=====================================
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gnormi= 1.00154058 gnorms= 0.04294158 gnormp= 0.10555845 gnorm= 1.15004061
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ecorri= -0.00318814 ecorrs= -0.10659425 ecorrp= -0.38001724 ecorr= -0.53481181
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Reference coefficients greater than 0.0500000
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=============================================
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2222222/022\0 0.9305250
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2222222/02\20 0.1849125
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2222222/0\220 0.1506389
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2222220/222\0 -0.1275260
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2222222/0\2/\ -0.0931973
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222222//\2/\\ -0.0641029
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2222222/0220\ -0.0583135
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2222222/0/\\2 -0.0536372
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2222222/002\2 -0.0530592
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2222222/020\2 -0.0518883
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222222/2022\0 0.0514276
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222222//\/2\\ 0.0510499
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RESULTS FOR STATE 1.2
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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 0.00154058 -0.00318814 0.52784953
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Singles 0.04294158 -0.10659424 -0.23278033
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Pairs 0.10555845 -0.38001723 -0.82988101
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Total 1.15004061 -0.48979961 -0.53481181
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -512.27286909
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Nuclear energy 115.82702136
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Kinetic energy 512.64141417
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One electron energy -933.09932680
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Two electron energy 304.46462455
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Virial quotient -1.00032433
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Correlation energy -0.53481181
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!RSPT2 STATE 1.2 Energy -512.807680890882
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Properties without orbital relaxation:
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!RSPT2 STATE 1.2 Dipole moment -0.25282575 0.00000000 -0.18957548
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Dipole moment /Debye -0.64257686 0.00000000 -0.48182125
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!RSPT expec <1.2|H|1.2> -512.764626326803
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Correlation energy -0.56554081
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!RSPT3 STATE 1.2 Energy -512.838409892222
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 972.54 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 390.39 87.25 86.75 87.27 91.13 10.60 27.17 0.02
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REAL TIME * 404.91 SEC
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DISK USED * 3.11 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -512.838409892222
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RS3 RS3 RS3 RS3 MULTI
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-512.83840989 -512.91390302 -512.84125367 -512.91466210 -512.27286909
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**********************************************************************************************************************************
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Molpro calculation terminated
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