1250 lines
51 KiB
Plaintext
1250 lines
51 KiB
Plaintext
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Working directory : /state/partition1/1198767/molpro.sM5Uy4kvMy/
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Global scratch directory : /state/partition1/1198767/molpro.sM5Uy4kvMy/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198767/molpro.sM5Uy4kvMy/
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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= 0.00 sec
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***,thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation
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memory,2000,m
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file,2,thioprop_sa2cas7_avtz_3as.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,36,2,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,36,1,0}
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{RS3,shift=0.3
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wf,36,2,2}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 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 and triplet 1As calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 15:29:50
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 thioprop_sa2cas7_avtz_3as.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) = -0.74929784 -0.11530339
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -0.20107782 -0.15715302
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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) = -512.34874635 -512.28063412
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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) = -4.96039900 -4.96039900
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 1.15041446 1.15041446
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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 = -0.00000000
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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 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 * 0.18 0.02
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REAL TIME * 0.56 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: 5.15 SEC
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SORT2 READ 187482418. AND WROTE 192697675. INTEGRALS IN 3876 RECORDS. CPU TIME: 5.33 SEC, REAL TIME: 6.63 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 * 27.40 27.22 0.02
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REAL TIME * 36.63 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=Triplet Space symmetry=2
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Number of states: 1
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Number of CSFs: 300 (372 determinants, 735 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: 3626
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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 12 20 0 -512.31469024 -512.31469024 -0.00000000 0.00001279 0.00000000 0.00000001 0.24E-07 20.56
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-08)
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Final energy: -512.31469024
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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 1.00014
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3.1 2.00000 0.00000 2 1 s 0.97776
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4.1 2.00000 0.00000 3 1 s 0.97823
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5.1 2.00000 0.00000 4 2 s 0.99842
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6.1 2.00000 0.00000 4 1 px 0.90502 4 1 pz 0.41794
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7.1 2.00000 0.00000 4 1 px -0.41834 4 1 pz 0.90557
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8.1 2.00000 0.00000 1 2 s 0.61101 2 2 s 0.46884 2 4 s -0.28206 3 2 s 0.25086
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4 3 s 0.45401
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9.1 2.00000 0.00000 2 2 s 0.51616 2 4 s -0.31631 2 1 px -0.26075 3 2 s 0.61087
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4 3 s -0.41269
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10.1 2.00000 0.00000 1 2 s -0.38584 1 1 px 0.35033 2 1 px -0.32975 3 2 s 0.36448
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|
4 3 s 0.60833 5 1 s -0.26840
|
||
|
|
11.1 2.00000 0.00000 2 2 s 0.34268 3 2 s -0.30241 3 4 s -0.36628 3 1 px 0.47304
|
||
|
|
3 1 pz -0.28943 5 1 s -0.33785 6 1 s -0.66763 6 3 s 0.34810
|
||
|
|
12.1 2.00000 0.00000 1 1 pz 0.54561 2 1 px 0.42917 3 1 px -0.34073 5 1 s -0.56145
|
||
|
|
6 1 s 0.32181
|
||
|
|
13.1 2.00000 0.00000 1 1 px -0.45829 1 1 pz -0.29063 4 3 s 0.35547 4 2 px 0.62936
|
||
|
|
4 2 pz 0.25081 5 1 s 0.27602
|
||
|
|
14.1 1.00000 0.00000 2 1 px 0.31310 2 1 pz 0.54755 3 1 px 0.31958 3 1 pz 0.54446
|
||
|
|
15.1 1.00000 0.00000 4 2 px -0.37685 4 2 pz 0.88502
|
||
|
|
16.1 1.00000 0.00000 2 1 px -0.48666 2 1 pz -0.82052 3 1 px 0.47994 3 1 pz 0.81523
|
||
|
|
1.2 2.00000 0.00000 4 1 py 0.99864
|
||
|
|
2.2 1.00000 0.00000 1 1 py 0.32302 2 1 py 0.58707 3 1 py 0.50959
|
||
|
|
3.2 1.00000 0.00000 1 1 py 0.35985 3 1 py -0.32570 4 2 py 0.74188
|
||
|
|
4.2 1.00000 0.00000 1 1 py 0.73635 3 1 py -0.34328 4 2 py -0.62628
|
||
|
|
5.2 1.00000 0.00000 1 1 py -0.38732 2 1 py 0.97876 3 1 py -0.88533
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
220 2200 0.91944797
|
||
|
|
220 2020 -0.20563487
|
||
|
|
220 2ba0 -0.13945328
|
||
|
|
220 2ab0 0.13945328
|
||
|
|
022 2200 -0.12540113
|
||
|
|
220 0202 -0.08050107
|
||
|
|
a2b b20a -0.06130229
|
||
|
|
b2a a20b -0.06130229
|
||
|
|
220 baab 0.05406286
|
||
|
|
220 abba 0.05406286
|
||
|
|
|
||
|
|
Energy: -512.34874635
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2a0 22a0 0.94368633
|
||
|
|
2a0 2a20 0.19895060
|
||
|
|
0a2 22a0 -0.12907118
|
||
|
|
2a0 02a2 -0.08608521
|
||
|
|
2a0 a2ba 0.07922782
|
||
|
|
baa a2ab -0.06481919
|
||
|
|
aab b2aa -0.06337597
|
||
|
|
|
||
|
|
Energy: -512.28063412
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -512.348746348483
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.27941106
|
||
|
|
One electron energy -933.68917889
|
||
|
|
Two electron energy 305.51341118
|
||
|
|
Virial ratio 2.00013535
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment -0.74929795 0.00000000 -0.20107776
|
||
|
|
Dipole moment /Debye -1.90440068 0.00000000 -0.51105521
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -512.280634123632
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.31889813
|
||
|
|
One electron energy -933.31615422
|
||
|
|
Two electron energy 305.20849873
|
||
|
|
Virial ratio 1.99992531
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment -0.11530347 0.00000000 -0.15715299
|
||
|
|
Dipole moment /Debye -0.29305299 0.00000000 -0.39941690
|
||
|
|
|
||
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
||
|
|
|
||
|
|
Expectation values: (only non-zero values are shown)
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMX|1.1> -0.749297950381 au = -1.904400684730 Debye
|
||
|
|
!MCSCF expec <1.2|DMX|1.2> -0.115303467188 au = -0.293052986135 Debye
|
||
|
|
|
||
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.201077757209 au = -0.511055206167 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.157152992218 au = -0.399416901963 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -91.98256 4 1 s 1.00003
|
||
|
|
2.1 2.00000 -11.29607 1 1 s 1.00014
|
||
|
|
3.1 2.00000 -11.23466 2 1 s 0.97776
|
||
|
|
4.1 2.00000 -11.22601 3 1 s 0.97823
|
||
|
|
5.1 2.00000 -8.98458 4 2 s 0.99842
|
||
|
|
6.1 2.00000 -6.66469 4 1 px 0.90502 4 1 pz 0.41794
|
||
|
|
7.1 2.00000 -6.66358 4 1 px -0.41834 4 1 pz 0.90557
|
||
|
|
8.1 2.00000 -1.10339 1 2 s 0.61101 2 2 s 0.46884 2 4 s -0.28206 3 2 s 0.25086
|
||
|
|
4 3 s 0.45401
|
||
|
|
9.1 2.00000 -1.01165 2 2 s 0.51616 2 4 s -0.31631 2 1 px -0.26075 3 2 s 0.61087
|
||
|
|
4 3 s -0.41269
|
||
|
|
10.1 2.00000 -0.85318 1 2 s -0.38584 1 1 px 0.35033 2 1 px -0.32975 3 2 s 0.36448
|
||
|
|
4 3 s 0.60833 5 1 s -0.26840
|
||
|
|
11.1 2.00000 -0.72263 2 2 s 0.34268 3 2 s -0.30241 3 4 s -0.36628 3 1 px 0.47304
|
||
|
|
3 1 pz -0.28943 5 1 s -0.33785 6 1 s -0.66763 6 3 s 0.34810
|
||
|
|
12.1 2.00000 -0.65857 1 1 pz 0.54561 2 1 px 0.42917 3 1 px -0.34073 5 1 s -0.56145
|
||
|
|
6 1 s 0.32181
|
||
|
|
13.1 2.00000 -0.55768 1 1 px -0.45829 1 1 pz -0.29063 4 3 s 0.35547 4 2 px 0.62936
|
||
|
|
4 2 pz 0.25081 5 1 s 0.27602
|
||
|
|
14.1 1.93756 -0.40370 2 1 px 0.30681 2 1 pz 0.54792 3 1 px 0.31931 3 1 pz 0.54114
|
||
|
|
15.1 1.50027 -0.29355 4 2 px -0.37870 4 2 pz 0.88194
|
||
|
|
16.1 0.06165 0.29941 2 1 px -0.48705 2 1 pz -0.82070 3 1 px 0.47980 3 1 pz 0.81487
|
||
|
|
1.2 2.00000 -6.66349 4 1 py 0.99864
|
||
|
|
2.2 1.93520 -0.47429 1 1 py 0.44896 2 1 py 0.45301 3 1 py 0.33332 4 2 py 0.47700
|
||
|
|
3.2 1.90027 -0.37002 2 1 py -0.44155 3 1 py -0.48847 4 2 py 0.62026
|
||
|
|
4.2 0.60657 -0.04983 1 1 py 0.71401 3 1 py -0.41159 4 2 py -0.60644
|
||
|
|
5.2 0.05849 0.35107 1 1 py -0.42713 2 1 py 0.97641 3 1 py -0.86504
|
||
|
|
|
||
|
|
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 0.91280612
|
||
|
|
220 2ab0 0.15031170
|
||
|
|
220 2ba0 -0.15031170
|
||
|
|
220 2020 -0.14006675
|
||
|
|
022 2200 -0.12333605
|
||
|
|
220 0220 -0.10744871
|
||
|
|
220 ba20 -0.08691058
|
||
|
|
220 ab20 0.08691058
|
||
|
|
220 a2b0 0.06673759
|
||
|
|
220 b2a0 -0.06673759
|
||
|
|
220 2002 -0.06019921
|
||
|
|
a2b 2b0a 0.05828434
|
||
|
|
b2a 2a0b 0.05828434
|
||
|
|
220 baab 0.05582453
|
||
|
|
220 abba 0.05582453
|
||
|
|
|
||
|
|
Energy: -512.34874635
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2a0 22a0 0.94325097
|
||
|
|
2a0 2a20 0.13592060
|
||
|
|
2a0 a220 0.12937328
|
||
|
|
0a2 22a0 -0.12885794
|
||
|
|
2a0 a2ba 0.07443755
|
||
|
|
2a0 220a -0.06381328
|
||
|
|
aab 2baa 0.05748388
|
||
|
|
2a0 20a2 -0.05669904
|
||
|
|
baa 2aab 0.05225977
|
||
|
|
2a0 02a2 -0.05096334
|
||
|
|
|
||
|
|
Energy: -512.28063412
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 59.87 32.47 27.22 0.02
|
||
|
|
REAL TIME * 69.90 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: 13
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -512.34874635
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-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= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 115.82702136
|
||
|
|
Core energy: -559.20883820
|
||
|
|
Zeroth-order valence energy: -12.94225314
|
||
|
|
Zeroth-order total energy: -456.32406997
|
||
|
|
First-order energy: -56.02467638
|
||
|
|
|
||
|
|
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 1.04483085 -0.01344925 -512.36219560 -0.01344925 -0.48977675 0.45D-01 0.11D+00 5.49
|
||
|
|
2 1 1 1.15437585 -0.53933455 -512.88808090 -0.52588530 -0.00023238 0.18D-03 0.16D-03 9.78
|
||
|
|
3 1 1 1.15450047 -0.54022599 -512.88897234 -0.00089144 -0.00058240 0.27D-05 0.82D-06 14.07
|
||
|
|
4 1 1 1.15464946 -0.54027875 -512.88902509 -0.00005276 -0.00000577 0.30D-07 0.18D-07 18.37
|
||
|
|
5 1 1 1.15465839 -0.54028152 -512.88902787 -0.00000277 -0.00000541 0.58D-09 0.25D-09 22.66
|
||
|
|
6 1 1 1.15466002 -0.54028201 -512.88902836 -0.00000049 -0.00000014 0.12D-10 0.51D-11 26.94
|
||
|
|
7 1 1 1.15466018 -0.54028205 -512.88902840 -0.00000004 -0.00000007 0.27D-12 0.14D-12 31.22
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.15466018 -0.49388400 -512.84263035
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00428704 0.00221741
|
||
|
|
Space S -0.10726504 0.04501113
|
||
|
|
Space P -0.38233192 0.10743165
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.3%
|
||
|
|
S 8.7% 6.2%
|
||
|
|
P 0.3% 63.2% 3.0%
|
||
|
|
|
||
|
|
Initialization: 15.1%
|
||
|
|
Other: 2.1%
|
||
|
|
|
||
|
|
Total CPU: 31.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00221741 gnorms= 0.04501113 gnormp= 0.10743165 gnorm= 1.15466018
|
||
|
|
ecorri= -0.00428704 ecorrs= -0.10726504 ecorrp= -0.38233192 ecorr= -0.54028205
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202200 0.9128062
|
||
|
|
2222222202/\0 0.2125728
|
||
|
|
2222222202020 -0.1400669
|
||
|
|
2222220222200 -0.1233366
|
||
|
|
222222220/\20 0.1229096
|
||
|
|
2222222200220 -0.1074478
|
||
|
|
222222/2\2/0\ -0.0980400
|
||
|
|
222222220/2\0 0.0943812
|
||
|
|
222222220/\/\ -0.0859624
|
||
|
|
222222/2\/20\ 0.0640547
|
||
|
|
2222222202002 -0.0601994
|
||
|
|
222222220/\02 -0.0584456
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00221741 -0.00428704 0.53090247
|
||
|
|
Singles 0.04501113 -0.10726504 -0.23468416
|
||
|
|
Pairs 0.10743165 -0.38233191 -0.83650037
|
||
|
|
Total 1.15466018 -0.49388399 -0.54028205
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -512.34874635
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.52881901
|
||
|
|
One electron energy -933.35095843
|
||
|
|
Two electron energy 304.63490866
|
||
|
|
Virial quotient -1.00070281
|
||
|
|
Correlation energy -0.54028205
|
||
|
|
!RSPT2 STATE 1.1 Energy -512.889028403379
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.70448767 0.00000000 -0.17908275
|
||
|
|
Dipole moment /Debye -1.79051176 0.00000000 -0.45515314
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -512.838841338677
|
||
|
|
|
||
|
|
Correlation energy -0.56589318
|
||
|
|
!RSPT3 STATE 1.1 Energy -512.914639529877
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 150.99 91.12 32.47 27.22 0.02
|
||
|
|
REAL TIME * 163.12 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 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 172 conf 300 CSFs
|
||
|
|
N elec internal: 5173 conf 15897 CSFs
|
||
|
|
N-1 el internal: 8121 conf 48741 CSFs
|
||
|
|
N-2 el internal: 6302 conf 70373 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: 17
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -512.28063412
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-02
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 48741
|
||
|
|
|
||
|
|
Number of internal configurations: 7968
|
||
|
|
Number of singly external configurations: 5202454
|
||
|
|
Number of doubly external configurations: 1944631
|
||
|
|
Total number of contracted configurations: 7155053
|
||
|
|
Total number of uncontracted configurations: 850839952
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 115.82702136
|
||
|
|
Core energy: -559.20883820
|
||
|
|
Zeroth-order valence energy: -12.51656550
|
||
|
|
Zeroth-order total energy: -455.89838234
|
||
|
|
First-order energy: -56.38225178
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.14 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.05092143 -0.01527643 -512.29591055 -0.01527643 -0.49809333 0.51D-01 0.11D+00 1.47
|
||
|
|
2 1 1 1.16112905 -0.54863482 -512.82926895 -0.53335840 -0.00018949 0.23D-03 0.18D-03 8.76
|
||
|
|
3 1 1 1.16153323 -0.54970746 -512.83034158 -0.00107263 -0.00062097 0.36D-05 0.11D-05 16.04
|
||
|
|
4 1 1 1.16172600 -0.54977509 -512.83040922 -0.00006763 -0.00000251 0.48D-07 0.29D-07 23.33
|
||
|
|
5 1 1 1.16173757 -0.54977869 -512.83041282 -0.00000360 -0.00000642 0.13D-08 0.41D-09 30.61
|
||
|
|
6 1 1 1.16173980 -0.54977937 -512.83041349 -0.00000067 -0.00000010 0.31D-10 0.15D-10 37.89
|
||
|
|
7 1 1 1.16174004 -0.54977944 -512.83041356 -0.00000007 -0.00000009 0.11D-11 0.35D-12 45.17
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.16174004 -0.50125742 -512.78189155
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00355444 0.00196831
|
||
|
|
Space S -0.11379232 0.05101943
|
||
|
|
Space P -0.38391066 0.10875229
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.3%
|
||
|
|
S 9.4% 10.2%
|
||
|
|
P 0.2% 74.0% 2.1%
|
||
|
|
|
||
|
|
Initialization: 0.9%
|
||
|
|
Other: 2.0%
|
||
|
|
|
||
|
|
Total CPU: 45.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00196831 gnorms= 0.05101943 gnormp= 0.10875229 gnorm= 1.16174004
|
||
|
|
ecorri= -0.00355444 ecorrs= -0.11379232 ecorrp= -0.38391066 ecorr= -0.54977944
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222/022/0 0.9432509
|
||
|
|
2222222/02/20 0.1359203
|
||
|
|
2222222/0/220 0.1293738
|
||
|
|
2222220/222/0 -0.1288581
|
||
|
|
2222222/0/2\/ 0.0748089
|
||
|
|
2222222/0220/ -0.0638137
|
||
|
|
222222//\2//\ -0.0584421
|
||
|
|
2222222/0/\/2 -0.0570057
|
||
|
|
2222222/020/2 -0.0566992
|
||
|
|
2222222/002/2 -0.0509634
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00196831 -0.00355444 0.54198240
|
||
|
|
Singles 0.05101943 -0.11379232 -0.24961496
|
||
|
|
Pairs 0.10875229 -0.38391066 -0.84214687
|
||
|
|
Total 1.16174004 -0.50125741 -0.54977944
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -512.28063412
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.62726324
|
||
|
|
One electron energy -933.10304265
|
||
|
|
Two electron energy 304.44560773
|
||
|
|
Virial quotient -1.00039629
|
||
|
|
Correlation energy -0.54977944
|
||
|
|
!RSPT2 STATE 1.2 Energy -512.830413558958
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment -0.15395039 0.00000000 -0.17834857
|
||
|
|
Dipole moment /Debye -0.39127723 0.00000000 -0.45328717
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -512.769841192871
|
||
|
|
|
||
|
|
Correlation energy -0.56833145
|
||
|
|
!RSPT3 STATE 1.2 Energy -512.848965578100
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 * 291.76 140.76 91.12 32.47 27.22 0.02
|
||
|
|
REAL TIME * 306.79 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)
|
||
|
|
|
||
|
|
|
||
|
|
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: 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)
|
||
|
|
|
||
|
|
Coulomb and exchange operators available. No transformation done.
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 13
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -512.34874635
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-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= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 115.82702136
|
||
|
|
Core energy: -559.20883820
|
||
|
|
Zeroth-order valence energy: -8.07884644
|
||
|
|
Zeroth-order total energy: -451.46066328
|
||
|
|
First-order energy: -60.88808307
|
||
|
|
|
||
|
|
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 1.04132778 -0.01239834 -512.36114468 -0.01239834 -0.48517904 0.41D-01 0.11D+00 1.11
|
||
|
|
2 1 1 1.14978493 -0.53341510 -512.88216144 -0.52101676 -0.00036854 0.14D-03 0.15D-03 5.41
|
||
|
|
3 1 1 1.14987264 -0.53424047 -512.88298681 -0.00082537 -0.00054103 0.22D-05 0.74D-06 9.70
|
||
|
|
4 1 1 1.15001463 -0.53429029 -512.88303664 -0.00004983 -0.00000752 0.21D-07 0.15D-07 13.98
|
||
|
|
5 1 1 1.15002263 -0.53429277 -512.88303912 -0.00000248 -0.00000480 0.41D-09 0.20D-09 18.27
|
||
|
|
6 1 1 1.15002412 -0.53429322 -512.88303957 -0.00000045 -0.00000015 0.79D-11 0.42D-11 22.55
|
||
|
|
7 1 1 1.15002425 -0.53429326 -512.88303961 -0.00000004 -0.00000006 0.18D-12 0.10D-12 26.84
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.15002425 -0.48928598 -512.83803233
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00413042 0.00202351
|
||
|
|
Space S -0.10437242 0.04178863
|
||
|
|
Space P -0.38078314 0.10621211
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.5%
|
||
|
|
S 10.2% 7.2%
|
||
|
|
P 0.4% 73.6% 3.4%
|
||
|
|
|
||
|
|
Initialization: 1.3%
|
||
|
|
Other: 2.4%
|
||
|
|
|
||
|
|
Total CPU: 26.8 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00202351 gnorms= 0.04178863 gnormp= 0.10621211 gnorm= 1.15002425
|
||
|
|
ecorri= -0.00413042 ecorrs= -0.10437242 ecorrp= -0.38078314 ecorr= -0.53429326
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222202200 0.9128062
|
||
|
|
2222222202/\0 0.2125728
|
||
|
|
2222222202020 -0.1400669
|
||
|
|
2222220222200 -0.1233366
|
||
|
|
222222220/\20 0.1229096
|
||
|
|
2222222200220 -0.1074478
|
||
|
|
222222/2\2/0\ -0.0980400
|
||
|
|
222222220/2\0 0.0943812
|
||
|
|
222222220/\/\ -0.0859624
|
||
|
|
222222/2\/20\ 0.0640547
|
||
|
|
2222222202002 -0.0601994
|
||
|
|
222222220/\02 -0.0584456
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00202351 -0.00413042 0.52527253
|
||
|
|
Singles 0.04178863 -0.10437242 -0.22794637
|
||
|
|
Pairs 0.10621211 -0.38078313 -0.83161942
|
||
|
|
Total 1.15002425 -0.48928597 -0.53429326
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -512.34874635
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.53108681
|
||
|
|
One electron energy -933.36686038
|
||
|
|
Two electron energy 304.65679941
|
||
|
|
Virial quotient -1.00068670
|
||
|
|
Correlation energy -0.53429326
|
||
|
|
!RSPT2 STATE 1.1 Energy -512.883039608974
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment -0.71466441 0.00000000 -0.18447910
|
||
|
|
Dipole moment /Debye -1.81637676 0.00000000 -0.46886839
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -512.840151918697
|
||
|
|
|
||
|
|
Correlation energy -0.56512833
|
||
|
|
!RSPT3 STATE 1.1 Energy -512.913874681950
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 378.52 86.75 140.76 91.12 32.47 27.22 0.02
|
||
|
|
REAL TIME * 395.31 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)
|
||
|
|
|
||
|
|
|
||
|
|
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 Triplet
|
||
|
|
Number of electrons: 36
|
||
|
|
Maximum number of shells: 5
|
||
|
|
Maximum number of spin couplings: 90
|
||
|
|
|
||
|
|
Reference space: 172 conf 300 CSFs
|
||
|
|
N elec internal: 5173 conf 15897 CSFs
|
||
|
|
N-1 el internal: 8121 conf 48741 CSFs
|
||
|
|
N-2 el internal: 6302 conf 70373 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: 17
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -512.28063412
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-02
|
||
|
|
Number of N-2 electron functions: 169
|
||
|
|
Number of N-1 electron functions: 48741
|
||
|
|
|
||
|
|
Number of internal configurations: 7968
|
||
|
|
Number of singly external configurations: 5202454
|
||
|
|
Number of doubly external configurations: 1944631
|
||
|
|
Total number of contracted configurations: 7155053
|
||
|
|
Total number of uncontracted configurations: 850839952
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 115.82702136
|
||
|
|
Core energy: -559.20883820
|
||
|
|
Zeroth-order valence energy: -7.83670930
|
||
|
|
Zeroth-order total energy: -451.21852614
|
||
|
|
First-order energy: -61.06210799
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.14 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04327719 -0.01298316 -512.29361728 -0.01298316 -0.48758407 0.43D-01 0.11D+00 1.46
|
||
|
|
2 1 1 1.15019162 -0.53482584 -512.81545997 -0.52184268 -0.00031903 0.16D-03 0.16D-03 8.76
|
||
|
|
3 1 1 1.15045319 -0.53575228 -512.81638640 -0.00092644 -0.00055119 0.24D-05 0.87D-06 16.04
|
||
|
|
4 1 1 1.15062149 -0.53581082 -512.81644494 -0.00005854 -0.00000421 0.23D-07 0.21D-07 23.33
|
||
|
|
5 1 1 1.15063003 -0.53581347 -512.81644760 -0.00000266 -0.00000522 0.56D-09 0.25D-09 30.61
|
||
|
|
6 1 1 1.15063179 -0.53581401 -512.81644813 -0.00000053 -0.00000011 0.10D-10 0.68D-11 37.89
|
||
|
|
7 1 1 1.15063193 -0.53581405 -512.81644817 -0.00000004 -0.00000006 0.30D-12 0.15D-12 45.17
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
7 1 1 1.15063193 -0.49062447 -512.77125859
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00332562 0.00164804
|
||
|
|
Space S -0.10757358 0.04364495
|
||
|
|
Space P -0.37972527 0.10533894
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.3%
|
||
|
|
S 9.4% 10.3%
|
||
|
|
P 0.2% 73.9% 2.0%
|
||
|
|
|
||
|
|
Initialization: 0.8%
|
||
|
|
Other: 2.0%
|
||
|
|
|
||
|
|
Total CPU: 45.2 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00164804 gnorms= 0.04364495 gnormp= 0.10533894 gnorm= 1.15063193
|
||
|
|
ecorri= -0.00332562 ecorrs= -0.10757358 ecorrp= -0.37972527 ecorr= -0.53581405
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
2222222/022/0 0.9432509
|
||
|
|
2222222/02/20 0.1359203
|
||
|
|
2222222/0/220 0.1293738
|
||
|
|
2222220/222/0 -0.1288581
|
||
|
|
2222222/0/2\/ 0.0748089
|
||
|
|
2222222/0220/ -0.0638137
|
||
|
|
222222//\2//\ -0.0584421
|
||
|
|
2222222/0/\/2 -0.0570057
|
||
|
|
2222222/020/2 -0.0566992
|
||
|
|
2222222/002/2 -0.0509634
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00164804 -0.00332562 0.52855017
|
||
|
|
Singles 0.04364495 -0.10757357 -0.23496355
|
||
|
|
Pairs 0.10533894 -0.37972526 -0.82940067
|
||
|
|
Total 1.15063193 -0.49062445 -0.53581405
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -512.28063412
|
||
|
|
Nuclear energy 115.82702136
|
||
|
|
Kinetic energy 512.61632989
|
||
|
|
One electron energy -933.09827272
|
||
|
|
Two electron energy 304.45480319
|
||
|
|
Virial quotient -1.00039039
|
||
|
|
Correlation energy -0.53581405
|
||
|
|
!RSPT2 STATE 1.2 Energy -512.816448170738
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment -0.14294795 0.00000000 -0.17301622
|
||
|
|
Dipole moment /Debye -0.36331364 0.00000000 -0.43973457
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -512.772253277955
|
||
|
|
|
||
|
|
Correlation energy -0.56567271
|
||
|
|
!RSPT3 STATE 1.2 Energy -512.846306833498
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
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 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 519.41 140.88 86.75 140.76 91.12 32.47 27.22 0.02
|
||
|
|
REAL TIME * 538.67 SEC
|
||
|
|
DISK USED * 3.11 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -512.846306833498
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-512.84630683 -512.91387468 -512.84896558 -512.91463953 -512.28063412
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|