1284 lines
54 KiB
Plaintext
1284 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1198142/molpro.ktOWOQsT1t/
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Global scratch directory : /state/partition1/1198142/molpro.ktOWOQsT1t/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198142/molpro.ktOWOQsT1t/
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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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***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma(+)(u) sta
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memory,2000,m
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file,2,c4h2_cas8_avtz_stv2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 1.29447700
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C 0.00000000 0.00000000 -1.29447700
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C 0.00000000 0.00000000 3.58448429
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C 0.00000000 0.00000000 -3.58448429
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H 0.00000000 0.00000000 5.58943003
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H 0.00000000 0.00000000 -5.58943003}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,2
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,5,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,5,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.13 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 * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma
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64 bit serial version DATE: 07-Feb-22 TIME: 10:01:39
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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 c4h2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 19.42 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 = 26.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(2) = 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.37015986
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_LUMO = 5.50000000
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_ELUMO = 0.03481096
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_ENERGY(1:2) = -152.68344989 -152.45824444
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 77.04494370
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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 = 06-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/DIACETYLENE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:29:44
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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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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_LZLZ(1:2) = 0.00000001 0.00000130
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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 19.42 500 610 700 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 * 0.41 SEC
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DISK USED * 30.90 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 1.294477000
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2 C 6.00 0.000000000 0.000000000 -1.294477000
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3 C 6.00 0.000000000 0.000000000 3.584484290
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4 C 6.00 0.000000000 0.000000000 -3.584484290
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5 H 1.00 0.000000000 0.000000000 5.589430030
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6 H 1.00 0.000000000 0.000000000 -5.589430030
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Bond lengths in Bohr (Angstrom)
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1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740
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( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595)
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Bond angles
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1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 77.04494370
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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Eigenvalues of metric
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1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02
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2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01
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4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00
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5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03
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6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01
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8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00
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Contracted 2-electron integrals neglected if value below 1.0D-14
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AO integral compression algorithm 1 Integral accuracy 1.0D-14
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406.323 MB (compressed) written to integral file ( 82.9%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.69 SEC, REAL TIME: 3.44 SEC
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SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.11 SEC, REAL TIME: 2.50 SEC
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FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 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 19 325.40 500 700 610 900 950 970 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 19.42 500 610 700 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 * 13.93 13.73 0.02
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REAL TIME * 16.45 SEC
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DISK USED * 876.90 MB
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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: 9 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
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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: 468 (1252 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=5
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Number of states: 1
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Number of CSFs: 592 (784 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1
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1 2 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2
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1 1 2 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1
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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: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual )
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Total number of variables: 2636
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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 6 36 0 -152.60120413 -152.60176272 -0.00055859 0.01742533 0.00017378 0.00008409 0.46E-01 0.76
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2 13 43 0 -152.60176236 -152.60176236 -0.00000000 0.00008516 0.00000001 0.00000002 0.72E-04 1.76
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3 4 4 0 -152.60176236 -152.60176236 0.00000000 0.00000001 0.00000000 0.00000001 0.16E-07 2.40
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08)
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Final energy: -152.60176236
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.99388
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2.1 2.00000 0.00000 3 1 s 0.99301
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3.1 2.00000 0.00000 1 2 s 0.83114 1 4 s -0.65640 1 5 s -0.31545 3 2 s 0.54575
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3 4 s 0.42614 3 1 pz -0.25100
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4.1 2.00000 0.00000 1 2 s -0.41565 1 4 s -0.47256 1 1 pz 0.67253 1 3 pz -0.34946
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3 2 s 0.60410 3 4 s 0.37508 5 1 s 0.39279
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5.1 2.00000 0.00000 1 1 pz -0.60324 3 1 pz 0.69718 5 1 s 0.67528 5 3 s -0.34010
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1.2 1.00000 0.00000 1 1 px 0.71092 3 1 px 0.50767
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2.2 1.00000 0.00000 1 1 px -0.61061 3 1 px 0.86293
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1.3 1.00000 0.00000 1 1 py 0.71093 3 1 py 0.50765
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2.3 1.00000 0.00000 1 1 py -0.61059 3 1 py 0.86294
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1.5 2.00000 0.00000 1 1 s 0.99156
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2.5 2.00000 0.00000 3 1 s -0.99258
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3.5 2.00000 0.00000 1 2 s 0.57090 1 5 s -0.25360 1 1 pz 0.41008 3 2 s 0.75354
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3 4 s -0.37806 3 1 pz -0.28544
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4.5 2.00000 0.00000 1 2 s -0.33736 1 3 pz -0.74116 3 2 s 0.31574 3 4 s 1.08067
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3 5 s 0.30364 3 1 pz 0.65669 3 3 pz -0.35567 5 1 s 0.75940
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5 3 s -0.33015
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1.6 1.00000 0.00000 1 1 px 0.54966 3 1 px 0.73073
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2.6 1.00000 0.00000 1 1 px -1.15555 1 3 px -0.31317 3 1 px 0.81250
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1.7 1.00000 0.00000 1 1 py 0.54967 3 1 py 0.73072
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2.7 1.00000 0.00000 1 1 py -1.15555 1 3 py -0.31317 3 1 py 0.81251
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.93243970
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20 22 20 00 -0.11621514
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22 20 00 20 -0.11621505
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2b 2a a0 b0 -0.07484155
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2a 2b b0 a0 -0.07484155
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20 ab 20 ba 0.06765274
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20 ba 20 ab 0.06765274
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ba 20 ab 20 0.06765267
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ab 20 ba 20 0.06765267
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02 20 20 20 -0.06340091
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20 02 20 20 -0.06340030
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Energy: -152.68520897
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CI Coefficients of symmetry 5
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=============================
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20 2a 20 a0 0.64417808
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2a 20 a0 20 0.64417755
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a0 20 2a 20 -0.17319129
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20 a0 20 2a -0.17319116
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22 2a 00 a0 -0.10228923
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2a 22 a0 00 -0.10228917
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ba 2a ab a0 0.05862256
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2a ba a0 ab 0.05862244
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a2 20 0a 20 0.05622797
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20 a2 20 0a 0.05622797
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a2 20 a0 20 0.05293527
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20 a2 20 a0 0.05292475
|
|
ab 2a ba a0 0.05251089
|
|
2a ab a0 ba 0.05251078
|
|
|
|
Energy: -152.51831576
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -152.685208968164
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.53458823
|
|
One electron energy -357.09654158
|
|
Two electron energy 127.36638892
|
|
Virial ratio 2.00098745
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -152.518315759626
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.85803672
|
|
One electron energy -356.92184937
|
|
Two electron energy 127.35858991
|
|
Virial ratio 1.99777754
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.5|LZLZ|1.5> 0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -11.24584 1 1 s 0.99284
|
|
2.1 2.00000 -11.23222 3 1 s 0.99198
|
|
3.1 2.00000 -1.07900 1 2 s 0.83100 1 4 s -0.65640 1 5 s -0.31537 3 2 s 0.54599
|
|
3 4 s 0.42632 3 1 pz -0.25036
|
|
4.1 2.00000 -0.83469 1 2 s -0.41608 1 4 s -0.47183 1 1 pz 0.66951 1 3 pz -0.34879
|
|
3 2 s 0.60455 3 4 s 0.37549 5 1 s 0.39611
|
|
5.1 2.00000 -0.69099 1 1 pz -0.60663 3 1 pz 0.69722 5 1 s 0.67322 5 3 s -0.33963
|
|
1.2 1.93204 -0.46842 1 1 px 0.71182 3 1 px 0.50639
|
|
2.2 0.30944 0.10553 1 1 px -0.60956 3 1 px 0.86368
|
|
1.3 1.93204 -0.46842 1 1 py 0.71182 3 1 py 0.50639
|
|
2.3 0.30944 0.10553 1 1 py -0.60956 3 1 py 0.86368
|
|
1.5 2.00000 -11.24458 1 1 s 0.99016
|
|
2.5 2.00000 -11.23220 3 1 s -0.99118
|
|
3.5 2.00000 -1.01131 1 2 s 0.57031 1 5 s -0.25399 1 1 pz 0.40968 3 2 s 0.75408
|
|
3 4 s -0.37618 3 1 pz -0.28429
|
|
4.5 2.00000 -0.72013 1 2 s -0.33835 1 3 pz -0.74106 3 2 s 0.31443 3 4 s 1.08133
|
|
3 5 s 0.30402 3 1 pz 0.65719 3 3 pz -0.35578 5 1 s 0.75904
|
|
5 3 s -0.33027
|
|
1.6 1.69782 -0.32361 1 1 px 0.55246 3 1 px 0.72876
|
|
2.6 0.06069 0.42050 1 1 px -1.15422 1 3 px -0.31302 3 1 px 0.81427
|
|
1.7 1.69782 -0.32361 1 1 py 0.55246 3 1 py 0.72876
|
|
2.7 0.06069 0.42050 1 1 py -1.15422 1 3 py -0.31302 3 1 py 0.81427
|
|
|
|
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
|
|
=============================
|
|
|
|
20 20 20 20 0.93249076
|
|
20 22 20 00 -0.11621434
|
|
22 20 00 20 -0.11621434
|
|
2b 2a a0 b0 -0.07484235
|
|
2a 2b b0 a0 -0.07484235
|
|
20 ab 20 ba 0.06763942
|
|
20 ba 20 ab 0.06763942
|
|
ba 20 ab 20 0.06763942
|
|
ab 20 ba 20 0.06763942
|
|
02 20 20 20 -0.06339043
|
|
20 02 20 20 -0.06339043
|
|
|
|
Energy: -152.68520897
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
20 2a 20 a0 0.64412879
|
|
2a 20 a0 20 0.64412873
|
|
20 a0 20 2a -0.17321678
|
|
a0 20 2a 20 -0.17321677
|
|
22 2a 00 a0 -0.10227885
|
|
2a 22 a0 00 -0.10227884
|
|
ba 2a ab a0 0.05858965
|
|
2a ba a0 ab 0.05858965
|
|
20 a2 20 0a 0.05628834
|
|
a2 20 0a 20 0.05628834
|
|
ab 2a ba a0 0.05249965
|
|
2a ab a0 ba 0.05249964
|
|
20 a2 20 a0 0.05164504
|
|
a2 20 a0 20 0.05164504
|
|
|
|
Energy: -152.51831576
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 16.77 2.84 13.73 0.02
|
|
REAL TIME * 19.66 SEC
|
|
DISK USED * 876.90 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.35 sec, npass= 1 Memory used: 0.74 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.68520897
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55832867
|
|
Zeroth-order valence energy: -11.81365164
|
|
Zeroth-order total energy: -104.32703662
|
|
First-order energy: -48.35817235
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04347351 -0.01304205 -152.69825102 -0.01304205 -0.43105412 0.43D-01 0.77D-01 1.73
|
|
2 1 1 1.12154439 -0.46945994 -153.15466890 -0.45641788 0.00066245 0.87D-04 0.14D-03 3.06
|
|
3 1 1 1.12129889 -0.47000748 -153.15521645 -0.00054755 -0.00043373 0.11D-05 0.43D-06 4.39
|
|
4 1 1 1.12139952 -0.47004112 -153.15525009 -0.00003364 0.00000422 0.60D-08 0.60D-08 5.72
|
|
5 1 1 1.12139982 -0.47004125 -153.15525022 -0.00000013 -0.00000230 0.75D-10 0.63D-10 7.04
|
|
6 1 1 1.12140059 -0.47004147 -153.15525044 -0.00000022 0.00000002 0.13D-11 0.60D-12 8.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12140059 -0.43362129 -153.11883026
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00434507 0.00189613
|
|
Space S -0.11808049 0.04306929
|
|
Space P -0.31119574 0.07643516
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.4%
|
|
S 21.9% 16.8%
|
|
P 0.5% 37.0% 0.7%
|
|
|
|
Initialization: 9.6%
|
|
Other: 5.1%
|
|
|
|
Total CPU: 8.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00189613 gnorms= 0.04306929 gnormp= 0.07643516 gnorm= 1.12140059
|
|
ecorri= -0.00434507 ecorrs= -0.11808049 ecorrp= -0.31119574 ecorr= -0.47004147
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9324908
|
|
2222220220020 -0.1162137
|
|
2222022222000 -0.1162137
|
|
2222/2\22/0\0 0.1012394
|
|
222/\2022/\20 -0.0880882
|
|
22220/\2220/\ -0.0880882
|
|
2222/2/22\0\0 0.0839100
|
|
22220//2220\\ -0.0817368
|
|
222//2022\\20 -0.0817367
|
|
22220/\22/\20 -0.0759371
|
|
222/\202220/\ -0.0759371
|
|
222/\/\222020 -0.0715662
|
|
2220220222020 -0.0633908
|
|
2222002222020 -0.0633908
|
|
222202022/\/\ -0.0538451
|
|
|
|
|
|
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 0.00189613 -0.00434507 0.46062141
|
|
Singles 0.04306929 -0.11808047 -0.25599630
|
|
Pairs 0.07643516 -0.31119572 -0.67466658
|
|
Total 1.12140059 -0.43362127 -0.47004147
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.68520897
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.85131768
|
|
One electron energy -356.86088002
|
|
Two electron energy 126.66068589
|
|
Virial quotient -1.00198842
|
|
Correlation energy -0.47004147
|
|
!RSPT2 STATE 1.1 Energy -153.155250438880
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.124040848168
|
|
|
|
Correlation energy -0.49210632
|
|
!RSPT3 STATE 1.1 Energy -153.177315289146
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 63.96 47.19 2.84 13.73 0.02
|
|
REAL TIME * 68.30 SEC
|
|
DISK USED * 876.90 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.51831576
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 4319894
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4827779
|
|
Total number of uncontracted configurations: 390312710
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55832867
|
|
Zeroth-order valence energy: -11.16653265
|
|
Zeroth-order total energy: -103.67991763
|
|
First-order energy: -48.83839813
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06732928 -0.02019878 -152.53851454 -0.02019878 -0.45600841 0.67D-01 0.79D-01 2.18
|
|
2 1 1 1.14642368 -0.50127333 -153.01958909 -0.48107455 0.00062369 0.14D-03 0.18D-03 4.67
|
|
3 1 1 1.14641042 -0.50198967 -153.02030543 -0.00071634 -0.00050285 0.32D-05 0.88D-06 7.15
|
|
4 1 1 1.14653781 -0.50203313 -153.02034889 -0.00004346 0.00000747 0.30D-07 0.21D-07 9.64
|
|
5 1 1 1.14654179 -0.50203439 -153.02035015 -0.00000126 -0.00000356 0.11D-08 0.29D-09 12.10
|
|
6 1 1 1.14654299 -0.50203475 -153.02035051 -0.00000035 0.00000011 0.17D-10 0.95D-11 14.58
|
|
7 1 1 1.14654307 -0.50203477 -153.02035053 -0.00000002 -0.00000004 0.71D-12 0.18D-12 17.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.14654307 -0.45807185 -152.97638761
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00367106 0.00166726
|
|
Space S -0.14209835 0.06672050
|
|
Space P -0.31230244 0.07815530
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.7%
|
|
S 19.3% 35.0%
|
|
P 0.3% 30.0% 0.5%
|
|
|
|
Initialization: 2.9%
|
|
Other: 4.3%
|
|
|
|
Total CPU: 17.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00166726 gnorms= 0.06672050 gnormp= 0.07815530 gnorm= 1.14654307
|
|
ecorri= -0.00367106 ecorrs= -0.14209835 ecorrp= -0.31230244 ecorr= -0.50203477
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6441322
|
|
222202/2220/0 0.6441254
|
|
222/020222/20 -0.1732176
|
|
22220/022202/ -0.1732160
|
|
2222/2222/000 -0.1022794
|
|
222222/2200/0 -0.1022782
|
|
222/\2/22/\/0 -0.0675152
|
|
222/220220/20 0.0562888
|
|
22220/222200/ 0.0562879
|
|
222//2/22\\/0 -0.0558096
|
|
222/22022/020 0.0516455
|
|
22220/22220/0 0.0516447
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00166726 -0.00367106 0.49398800
|
|
Singles 0.06672050 -0.14209835 -0.31147216
|
|
Pairs 0.07815530 -0.31230244 -0.68455062
|
|
Total 1.14654307 -0.45807185 -0.50203477
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.51831576
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.10066981
|
|
One electron energy -356.56259184
|
|
Two electron energy 126.49729761
|
|
Virial quotient -0.99947538
|
|
Correlation energy -0.50203477
|
|
!RSPT2 STATE 1.5 Energy -153.020350532886
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -152.962044566536
|
|
|
|
Correlation energy -0.50875420
|
|
!RSPT3 STATE 1.5 Energy -153.027069959213
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 167.82 103.86 47.19 2.84 13.73 0.02
|
|
REAL TIME * 174.68 SEC
|
|
DISK USED * 876.90 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.68520897
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 2399800
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 2902441
|
|
Total number of uncontracted configurations: 206819184
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55832867
|
|
Zeroth-order valence energy: -7.44632340
|
|
Zeroth-order total energy: -99.95970837
|
|
First-order energy: -52.72550060
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04151145 -0.01245344 -152.69766240 -0.01245344 -0.42778390 0.42D-01 0.76D-01 1.29
|
|
2 1 1 1.11856056 -0.46526254 -153.15047150 -0.45280910 0.00064879 0.76D-04 0.13D-03 2.62
|
|
3 1 1 1.11831294 -0.46578120 -153.15099016 -0.00051866 -0.00041491 0.93D-06 0.39D-06 3.96
|
|
4 1 1 1.11840624 -0.46581238 -153.15102135 -0.00003118 0.00000396 0.48D-08 0.52D-08 5.28
|
|
5 1 1 1.11840654 -0.46581250 -153.15102147 -0.00000012 -0.00000213 0.60D-10 0.48D-10 6.60
|
|
6 1 1 1.11840722 -0.46581269 -153.15102166 -0.00000020 0.00000002 0.88D-12 0.50D-12 7.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11840722 -0.43029053 -153.11549950
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00424173 0.00179260
|
|
Space S -0.11614129 0.04112915
|
|
Space P -0.30990751 0.07548548
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.8%
|
|
S 22.9% 17.6%
|
|
P 0.5% 39.3% 1.1%
|
|
|
|
Initialization: 4.4%
|
|
Other: 5.4%
|
|
|
|
Total CPU: 7.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00179260 gnorms= 0.04112915 gnormp= 0.07548548 gnorm= 1.11840722
|
|
ecorri= -0.00424173 ecorrs= -0.11614129 ecorrp= -0.30990751 ecorr= -0.46581269
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9324908
|
|
2222220220020 -0.1162137
|
|
2222022222000 -0.1162137
|
|
2222/2\22/0\0 0.1012394
|
|
222/\2022/\20 -0.0880882
|
|
22220/\2220/\ -0.0880882
|
|
2222/2/22\0\0 0.0839100
|
|
22220//2220\\ -0.0817368
|
|
222//2022\\20 -0.0817367
|
|
22220/\22/\20 -0.0759371
|
|
222/\202220/\ -0.0759371
|
|
222/\/\222020 -0.0715662
|
|
2220220222020 -0.0633908
|
|
2222002222020 -0.0633908
|
|
222202022/\/\ -0.0538451
|
|
|
|
|
|
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 0.00179260 -0.00424172 0.45662887
|
|
Singles 0.04112915 -0.11614128 -0.25145840
|
|
Pairs 0.07548548 -0.30990750 -0.67098317
|
|
Total 1.11840722 -0.43029050 -0.46581269
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.68520897
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 152.84425735
|
|
One electron energy -356.85998448
|
|
Two electron energy 126.66401912
|
|
Virial quotient -1.00200704
|
|
Correlation energy -0.46581269
|
|
!RSPT2 STATE 1.1 Energy -153.151021661726
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -153.125203705358
|
|
|
|
Correlation energy -0.49209329
|
|
!RSPT3 STATE 1.1 Energy -153.177302253422
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.42 500 610 700 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 * 214.67 46.84 103.86 47.19 2.84 13.73 0.02
|
|
REAL TIME * 222.81 SEC
|
|
DISK USED * 876.90 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 )
|
|
|
|
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: 18
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -152.51831576
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 4319894
|
|
Number of doubly external configurations: 493893
|
|
Total number of contracted configurations: 4827779
|
|
Total number of uncontracted configurations: 390312710
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 77.04494370
|
|
Core energy: -169.55832867
|
|
Zeroth-order valence energy: -7.12923761
|
|
Zeroth-order total energy: -99.64262259
|
|
First-order energy: -52.87569317
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05149719 -0.01544916 -152.53376492 -0.01544916 -0.44137385 0.51D-01 0.76D-01 2.18
|
|
2 1 1 1.12790431 -0.48118813 -152.99950389 -0.46573897 0.00055948 0.90D-04 0.13D-03 4.69
|
|
3 1 1 1.12774164 -0.48173338 -153.00004914 -0.00054526 -0.00040727 0.11D-05 0.47D-06 7.17
|
|
4 1 1 1.12784889 -0.48176897 -153.00008473 -0.00003558 0.00000415 0.69D-08 0.71D-08 9.65
|
|
5 1 1 1.12785004 -0.48176934 -153.00008510 -0.00000038 -0.00000224 0.11D-09 0.67D-10 12.11
|
|
6 1 1 1.12785091 -0.48176960 -153.00008536 -0.00000026 0.00000003 0.14D-11 0.12D-11 14.58
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12785091 -0.44341433 -152.96173009
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00347307 0.00147390
|
|
Space S -0.13183621 0.05114331
|
|
Space P -0.30810505 0.07523370
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.1%
|
|
S 19.3% 34.0%
|
|
P 0.3% 29.3% 0.5%
|
|
|
|
Initialization: 3.4%
|
|
Other: 4.1%
|
|
|
|
Total CPU: 14.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00147390 gnorms= 0.05114331 gnormp= 0.07523370 gnorm= 1.12785091
|
|
ecorri= -0.00347307 ecorrs= -0.13183621 ecorrp= -0.30810505 ecorr= -0.48176960
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6441322
|
|
222202/2220/0 0.6441254
|
|
222/020222/20 -0.1732176
|
|
22220/022202/ -0.1732160
|
|
2222/2222/000 -0.1022794
|
|
222222/2200/0 -0.1022782
|
|
222/\2/22/\/0 -0.0675152
|
|
222/220220/20 0.0562888
|
|
22220/222200/ 0.0562879
|
|
222//2/22\\/0 -0.0558096
|
|
222/22022/020 0.0516455
|
|
22220/22220/0 0.0516447
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00147390 -0.00347307 0.47422258
|
|
Singles 0.05114331 -0.13183620 -0.28648003
|
|
Pairs 0.07523370 -0.30810503 -0.66951216
|
|
Total 1.12785091 -0.44341429 -0.48176960
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -152.51831576
|
|
Nuclear energy 77.04494370
|
|
Kinetic energy 153.12586507
|
|
One electron energy -356.64860000
|
|
Two electron energy 126.60357094
|
|
Virial quotient -0.99917859
|
|
Correlation energy -0.48176960
|
|
!RSPT2 STATE 1.5 Energy -153.000085360126
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -152.966798879386
|
|
|
|
Correlation energy -0.50582210
|
|
!RSPT3 STATE 1.5 Energy -153.024137854947
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 338.15 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 9 19.42 500 610 700 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 * 316.03 101.36 46.84 103.86 47.19 2.84 13.73 0.02
|
|
REAL TIME * 326.46 SEC
|
|
DISK USED * 876.90 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -153.024137854947
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-153.02413785 -153.17730225 -153.02706996 -153.17731529 -152.51831576
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|