1318 lines
54 KiB
Plaintext
1318 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1197329/molpro.pW44xleORm/
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Global scratch directory : /state/partition1/1197329/molpro.pW44xleORm/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197329/molpro.pW44xleORm/
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id : irsamc
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Nodes nprocs
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compute-15-2.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) states at S
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memory,2000,m
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file,2,c2n2_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 1.22784115
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C 0.00000000 0.00000000 -1.22784115
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N 0.00000000 0.00000000 3.56462559
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N 0.00000000 0.00000000 -3.56462559}
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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,26,8,0
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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,26,8,0}
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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,26,8,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.16 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 * C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) s
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64 bit serial version DATE: 01-Feb-22 TIME: 22:51:31
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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 c2n2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 21.63 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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 = RS3
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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 = -0.49247360
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_LUMO = 2.20000000
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_ELUMO = 0.06202274
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_EMP2 = -185.13468470
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_EMP3 = -185.15524853
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_ENERGC = -185.09580206
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_ENERGR = -184.61887980
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_ENERGU = -185.09729088
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_ENERGY = -185.15524853
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -184.71582502
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_ENUC = 76.59035944
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_TROV = 1.00000000
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_HMAT = -185.09580206
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_VERSION = 0.20190010D+07
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_DATE = 30-Jul-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOGEN/molpro.xml
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_PGROUP = D2h
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_TIME = 12:06:41
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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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_LZLZ(1:2) = -0.00000000 -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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.43 SEC
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DISK USED * 33.10 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F 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 1.227841150
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2 C 6.00 0.000000000 0.000000000 -1.227841150
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3 N 7.00 0.000000000 0.000000000 3.564625590
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4 N 7.00 0.000000000 0.000000000 -3.564625590
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Bond lengths in Bohr (Angstrom)
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1-2 2.455682300 1-3 2.336784440 2-4 2.336784440
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( 1.299491110) ( 1.236573072) ( 1.236573072)
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Bond angles
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1-2-4 180.00000000 2-1-3 180.00000000
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 268
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NUMBER OF SYMMETRY AOS: 232
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NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au )
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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: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 75.00731009
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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
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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
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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
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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
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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
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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
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Eigenvalues of metric
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1 0.209E-03 0.110E-02 0.141E-02 0.186E-02 0.218E-02 0.331E-02 0.124E-01 0.202E-01
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2 0.177E-02 0.132E-01 0.148E-01 0.380E-01 0.638E-01 0.755E-01 0.122E+00 0.261E+00
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3 0.177E-02 0.132E-01 0.148E-01 0.380E-01 0.638E-01 0.755E-01 0.122E+00 0.261E+00
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4 0.443E-01 0.171E+00 0.390E+00 0.467E+00 0.618E+00 0.797E+00 0.123E+01 0.178E+01
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5 0.642E-05 0.274E-04 0.203E-03 0.459E-03 0.833E-03 0.218E-02 0.388E-02 0.147E-01
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6 0.558E-03 0.148E-02 0.333E-02 0.698E-02 0.192E-01 0.473E-01 0.883E-01 0.109E+00
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7 0.558E-03 0.148E-02 0.333E-02 0.698E-02 0.192E-01 0.473E-01 0.883E-01 0.109E+00
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8 0.149E-01 0.353E-01 0.116E+00 0.262E+00 0.436E+00 0.529E+00 0.878E+00 0.106E+01
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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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135.266 MB (compressed) written to integral file ( 60.2%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.57 SEC, REAL TIME: 0.69 SEC
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SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 516 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.60 SEC
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FILE SIZES: FILE 1: 166.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 359.1 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 19 119.95 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 3.45 3.33 0.01
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REAL TIME * 4.30 SEC
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DISK USED * 364.13 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: 167 ( 33 20 20 10 34 20 20 10 )
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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=Singlet Space symmetry=8
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Number of states: 1
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Number of CSFs: 432 (1216 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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Wavefunction dump at record 2142.2
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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: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual )
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Total number of variables: 2929
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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 8 42 0 -184.66650147 -184.67654925 -0.01004778 0.22549395 0.00013510 0.00026669 0.76E-01 0.29
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2 5 24 0 -184.67660388 -184.67660571 -0.00000183 0.00251457 0.00002137 0.00000583 0.11E-02 0.53
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3 7 21 0 -184.67660571 -184.67660571 -0.00000000 0.00000287 0.00000001 0.00000005 0.48E-05 0.79
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.82E-08)
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Final energy: -184.67660571
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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 3 1 s 0.99853
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2.1 2.00000 0.00000 1 1 s 1.00053
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3.1 2.00000 0.00000 1 2 s 0.65932 3 2 s 0.67961 3 1 pz -0.27534
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4.1 2.00000 0.00000 1 2 s -0.65795 1 1 pz 0.73579 3 2 s 0.40063
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5.1 2.00000 0.00000 1 1 pz -0.49976 3 2 s 0.51297 3 1 pz 0.74326
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1.2 1.00000 0.00000 1 1 px 0.69304 3 1 px 0.55269
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2.2 1.00000 0.00000 1 1 px -0.63529 3 1 px 0.86442
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1.3 1.00000 0.00000 1 1 py 0.69304 3 1 py 0.55269
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2.3 1.00000 0.00000 1 1 py -0.63529 3 1 py 0.86442
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1.5 2.00000 0.00000 3 1 s 0.99904
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2.5 2.00000 0.00000 1 1 s 0.99965
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3.5 2.00000 0.00000 1 2 s 0.51031 1 1 pz 0.38402 3 2 s 0.75932 3 1 pz -0.28233
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4.5 2.00000 0.00000 1 2 s -0.43040 1 1 pz -0.27200 3 2 s 0.56820 3 1 pz 0.70804
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1.6 1.00000 0.00000 1 1 px 0.54063 3 1 px 0.73588
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2.6 1.00000 0.00000 1 1 px 1.13919 3 1 px -0.88410
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1.7 1.00000 0.00000 1 1 py 0.54063 3 1 py 0.73588
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2.7 1.00000 0.00000 1 1 py 1.13919 3 1 py -0.88410
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.90534945
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20 22 20 00 -0.15267815
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22 20 00 20 -0.15267815
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2a 2b b0 a0 -0.09433385
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2b 2a a0 b0 -0.09433385
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20 ba 20 ab -0.07462282
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20 ab 20 ba -0.07462282
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ab 20 ba 20 -0.07462282
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ba 20 ab 20 -0.07462282
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20 02 20 20 -0.06890547
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02 20 20 20 -0.06890547
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2b 2b a0 a0 0.05559878
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2a 2a b0 b0 0.05559878
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20 aa 20 bb 0.05165819
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20 bb 20 aa 0.05165819
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aa 20 bb 20 0.05165819
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bb 20 aa 20 0.05165819
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20 00 20 22 -0.05156268
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00 20 22 20 -0.05156268
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Energy: -184.78094393
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CI Coefficients of symmetry 8
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=============================
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2b 20 20 a0 -0.45744159
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2a 20 20 b0 0.45744159
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20 2a b0 20 -0.45744159
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20 2b a0 20 0.45744159
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20 b0 2a 20 0.07028190
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20 a0 2b 20 -0.07028190
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b0 20 20 2a -0.07028190
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a0 20 20 2b 0.07028190
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22 b0 a0 20 0.06323287
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22 a0 b0 20 -0.06323287
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b0 22 20 a0 -0.06323287
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a0 22 20 b0 0.06323287
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2b ab 20 a0 0.05689578
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2a ba 20 b0 0.05689578
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ba 2a b0 20 -0.05689578
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ab 2b a0 20 -0.05689578
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Energy: -184.57226748
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -184.780943932430
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|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.11268048
|
|
One electron energy -397.44245759
|
|
Two electron energy 137.65420357
|
|
Virial ratio 2.00362964
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.8
|
|
=====================
|
|
!MCSCF STATE 1.8 Energy -184.572267481575
|
|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.53379057
|
|
One electron energy -397.49018970
|
|
Two electron energy 137.91061213
|
|
Virial ratio 2.00020851
|
|
|
|
!MCSCF STATE 1.8 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 2142.2 (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 <1.8|LZLZ|1.8> -0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.64642 3 1 s 0.99853
|
|
2.1 2.00000 -11.33811 1 1 s 1.00054
|
|
3.1 2.00000 -1.25919 1 2 s 0.69837 3 2 s 0.66667
|
|
4.1 2.00000 -0.99539 1 2 s -0.60980 1 1 pz 0.74440 3 2 s 0.45466
|
|
5.1 2.00000 -0.61334 1 1 pz -0.51301 3 2 s 0.48410 3 1 pz 0.75339
|
|
1.2 1.92925 -0.56055 1 1 px 0.71669 3 1 px 0.51944
|
|
2.2 0.34717 -0.00091 1 1 px -0.60849 3 1 px 0.88480
|
|
1.3 1.92925 -0.56055 1 1 py 0.71669 3 1 py 0.51944
|
|
2.3 0.34717 -0.00091 1 1 py -0.60849 3 1 py 0.88480
|
|
1.5 2.00000 -15.64642 3 1 s 0.99903
|
|
2.5 2.00000 -11.33621 1 1 s 0.99964
|
|
3.5 2.00000 -1.22468 1 2 s 0.49723 1 1 pz 0.37573 3 2 s 0.77593 3 1 pz -0.26106
|
|
4.5 2.00000 -0.63370 1 2 s -0.44543 1 1 pz -0.28334 3 2 s 0.54528 3 1 pz 0.71615
|
|
1.6 1.67068 -0.41158 1 1 px 0.50977 3 1 px 0.75941
|
|
2.6 0.05290 0.36938 1 1 px 1.15334 3 1 px -0.86396
|
|
1.7 1.67068 -0.41158 1 1 py 0.50977 3 1 py 0.75941
|
|
2.7 0.05290 0.36938 1 1 py 1.15334 3 1 py -0.86396
|
|
|
|
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
|
|
EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 20 20 0.90762178
|
|
20 22 20 00 -0.15224945
|
|
22 20 00 20 -0.15224945
|
|
2a 2b b0 a0 -0.09357858
|
|
2b 2a a0 b0 -0.09357858
|
|
20 ba 20 ab -0.07449650
|
|
20 ab 20 ba -0.07449650
|
|
ab 20 ba 20 -0.07449650
|
|
ba 20 ab 20 -0.07449650
|
|
02 20 20 20 -0.07046805
|
|
20 02 20 20 -0.07046805
|
|
2b 2b a0 a0 0.05458247
|
|
2a 2a b0 b0 0.05458247
|
|
20 bb 20 aa 0.05166996
|
|
20 aa 20 bb 0.05166996
|
|
aa 20 bb 20 0.05166996
|
|
bb 20 aa 20 0.05166996
|
|
20 00 20 22 -0.05157421
|
|
00 20 22 20 -0.05157421
|
|
|
|
Energy: -184.78094393
|
|
|
|
|
|
CI Coefficients of symmetry 8
|
|
=============================
|
|
|
|
2b 20 20 a0 -0.46134256
|
|
2a 20 20 b0 0.46134256
|
|
20 2a b0 20 -0.46134256
|
|
20 2b a0 20 0.46134256
|
|
20 b0 2a 20 0.06804020
|
|
20 a0 2b 20 -0.06804020
|
|
b0 20 20 2a -0.06804020
|
|
a0 20 20 2b 0.06804020
|
|
22 a0 b0 20 -0.06415501
|
|
22 b0 a0 20 0.06415501
|
|
b0 22 20 a0 -0.06415501
|
|
a0 22 20 b0 0.06415501
|
|
|
|
Energy: -184.57226748
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.06 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 4.42 0.97 3.33 0.01
|
|
REAL TIME * 5.37 SEC
|
|
DISK USED * 364.13 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: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.78094393
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.00731009
|
|
Core energy: -193.70520477
|
|
Zeroth-order valence energy: -13.28376648
|
|
Zeroth-order total energy: -131.98166116
|
|
First-order energy: -52.79928277
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.12 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05536487 -0.01660946 -184.79755339 -0.01660946 -0.47174412 0.55D-01 0.68D-01 0.97
|
|
2 1 1 1.12678746 -0.51497615 -185.29592008 -0.49836669 0.00087809 0.85D-04 0.13D-03 1.72
|
|
3 1 1 1.12660312 -0.51558814 -185.29653208 -0.00061199 -0.00047041 0.95D-06 0.26D-06 2.47
|
|
4 1 1 1.12666577 -0.51560998 -185.29655391 -0.00002184 0.00000438 0.30D-08 0.39D-08 3.20
|
|
5 1 1 1.12666605 -0.51561009 -185.29655403 -0.00000011 -0.00000215 0.43D-10 0.17D-10 3.93
|
|
6 1 1 1.12666641 -0.51561019 -185.29655412 -0.00000010 0.00000002 0.27D-12 0.23D-12 4.66
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12666641 -0.47761027 -185.25855420
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00807140 0.00394786
|
|
Space S -0.15482639 0.05484845
|
|
Space P -0.31471248 0.06787009
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.3%
|
|
S 26.0% 19.7%
|
|
P 0.4% 31.1% 0.2%
|
|
|
|
Initialization: 7.5%
|
|
Other: 4.7%
|
|
|
|
Total CPU: 4.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00394786 gnorms= 0.05484845 gnormp= 0.06787009 gnorm= 1.12666641
|
|
ecorri= -0.00807140 ecorrs= -0.15482639 ecorrp= -0.31471248 ecorr= -0.51561019
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9076219
|
|
2222022222000 -0.1522489
|
|
2222220220020 -0.1522488
|
|
2222/2\22/0\0 0.1325744
|
|
222/\2022/\20 0.0973226
|
|
22220/\2220/\ 0.0973226
|
|
2222/2/22\0\0 0.0945400
|
|
222//2022\\20 0.0894952
|
|
22220//2220\\ 0.0894952
|
|
222/\/\222020 -0.0783332
|
|
222/\202220/\ 0.0782004
|
|
22220/\22/\20 0.0782003
|
|
2220220222020 -0.0704684
|
|
2222002222020 -0.0704684
|
|
2222000222022 -0.0515740
|
|
2220020222220 -0.0515740
|
|
222/02/222\\0 -0.0502828
|
|
2222//022\02\ -0.0502828
|
|
|
|
|
|
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 0.00394786 -0.00807139 0.49818301
|
|
Singles 0.05484845 -0.15482638 -0.33428955
|
|
Pairs 0.06787009 -0.31471247 -0.67950365
|
|
Total 1.12666641 -0.47761024 -0.51561019
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.78094393
|
|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.55714991
|
|
One electron energy -397.28768278
|
|
Two electron energy 136.98381857
|
|
Virial quotient -1.00400637
|
|
Correlation energy -0.51561019
|
|
!RSPT2 STATE 1.1 Energy -185.296554121915
|
|
|
|
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> -185.253115425367
|
|
|
|
Correlation energy -0.53197976
|
|
!RSPT3 STATE 1.1 Energy -185.312923687796
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.06 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 35.85 31.43 0.97 3.33 0.01
|
|
REAL TIME * 37.30 SEC
|
|
DISK USED * 364.13 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: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.57226748
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.15D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.00731009
|
|
Core energy: -193.70520477
|
|
Zeroth-order valence energy: -12.66686249
|
|
Zeroth-order total energy: -131.36475718
|
|
First-order energy: -53.20751031
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06952739 -0.02085822 -184.59312570 -0.02085822 -0.50245852 0.70D-01 0.72D-01 0.85
|
|
2 1 1 1.14386712 -0.54919446 -185.12146194 -0.52833624 0.00113673 0.13D-03 0.16D-03 1.59
|
|
3 1 1 1.14351945 -0.54986537 -185.12213285 -0.00067091 -0.00053673 0.18D-05 0.51D-06 2.32
|
|
4 1 1 1.14360993 -0.54989691 -185.12216439 -0.00003154 0.00000937 0.11D-07 0.11D-07 3.04
|
|
5 1 1 1.14360955 -0.54989685 -185.12216433 0.00000007 -0.00000314 0.26D-09 0.73D-10 3.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.14360955 -0.50681398 -185.07908146
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00720428 0.00355755
|
|
Space S -0.17454271 0.06854391
|
|
Space P -0.32506699 0.07150809
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.0%
|
|
S 26.0% 20.7%
|
|
P 0.5% 28.9% 0.5%
|
|
|
|
Initialization: 5.6%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 3.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00355755 gnorms= 0.06854391 gnormp= 0.07150809 gnorm= 1.14360955
|
|
ecorri= -0.00720428 ecorrs= -0.17454271 ecorrp= -0.32506699 ecorr= -0.54989685
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22\020 -0.6524449
|
|
2222/202220\0 0.6524289
|
|
222/02022202\ 0.0962246
|
|
22220/0222\20 -0.0962227
|
|
222/0222220\0 0.0907298
|
|
22222/022\020 -0.0907278
|
|
2222/\/2220\0 0.0880526
|
|
222//2\22\020 0.0864545
|
|
222022/22\020 0.0698899
|
|
2222/022220\0 -0.0698876
|
|
2222/222200\0 -0.0690215
|
|
222222/22\000 0.0690202
|
|
222/\/222\020 -0.0622671
|
|
2222/2022\/\0 0.0622196
|
|
222/\2/22\0/\ -0.0578898
|
|
2222/2022002\ -0.0559523
|
|
222202/222\00 0.0559508
|
|
222202/22/0\\ 0.0515707
|
|
2222/\/22200\ -0.0502177
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00355755 -0.00720426 0.53426357
|
|
Singles 0.06854391 -0.17454275 -0.37876026
|
|
Pairs 0.07150809 -0.32506706 -0.70540016
|
|
Total 1.14360955 -0.50681407 -0.54989685
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.57226748
|
|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.77913560
|
|
One electron energy -397.07973125
|
|
Two electron energy 136.95025683
|
|
Virial quotient -1.00185643
|
|
Correlation energy -0.54989685
|
|
!RSPT2 STATE 1.8 Energy -185.122164328764
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -185.057828156398
|
|
|
|
Correlation energy -0.55529223
|
|
!RSPT3 STATE 1.8 Energy -185.127559709197
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.06 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 65.77 29.92 31.43 0.97 3.33 0.01
|
|
REAL TIME * 67.62 SEC
|
|
DISK USED * 364.13 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: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 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 -184.78094393
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.00731009
|
|
Core energy: -193.70520477
|
|
Zeroth-order valence energy: -8.96436448
|
|
Zeroth-order total energy: -127.66225916
|
|
First-order energy: -57.11868477
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05209683 -0.01562905 -184.79657298 -0.01562905 -0.46690185 0.52D-01 0.68D-01 0.84
|
|
2 1 1 1.12226115 -0.50855566 -185.28949959 -0.49292661 0.00087133 0.73D-04 0.12D-03 1.60
|
|
3 1 1 1.12205302 -0.50911975 -185.29006368 -0.00056409 -0.00044425 0.81D-06 0.23D-06 2.34
|
|
4 1 1 1.12211002 -0.50913960 -185.29008353 -0.00001985 0.00000413 0.24D-08 0.33D-08 3.07
|
|
5 1 1 1.12211014 -0.50913966 -185.29008359 -0.00000006 -0.00000195 0.34D-10 0.13D-10 3.80
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.12211014 -0.47250661 -185.25345055
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00776830 0.00360353
|
|
Space S -0.15149231 0.05157416
|
|
Space P -0.31324600 0.06693244
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.6%
|
|
S 25.8% 19.5%
|
|
P 0.8% 30.8% 0.3%
|
|
|
|
Initialization: 5.5%
|
|
Other: 4.7%
|
|
|
|
Total CPU: 3.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00360353 gnorms= 0.05157416 gnormp= 0.06693244 gnorm= 1.12211014
|
|
ecorri= -0.00776830 ecorrs= -0.15149231 ecorrp= -0.31324600 ecorr= -0.50913966
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9076219
|
|
2222022222000 -0.1522489
|
|
2222220220020 -0.1522488
|
|
2222/2\22/0\0 0.1325744
|
|
222/\2022/\20 0.0973226
|
|
22220/\2220/\ 0.0973226
|
|
2222/2/22\0\0 0.0945400
|
|
222//2022\\20 0.0894952
|
|
22220//2220\\ 0.0894952
|
|
222/\/\222020 -0.0783332
|
|
222/\202220/\ 0.0782004
|
|
22220/\22/\20 0.0782003
|
|
2220220222020 -0.0704684
|
|
2222002222020 -0.0704684
|
|
2222000222022 -0.0515740
|
|
2220020222220 -0.0515740
|
|
222/02/222\\0 -0.0502828
|
|
2222//022\02\ -0.0502828
|
|
|
|
|
|
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 0.00360353 -0.00776828 0.49239852
|
|
Singles 0.05157416 -0.15149231 -0.32647476
|
|
Pairs 0.06693244 -0.31324602 -0.67506342
|
|
Total 1.12211014 -0.47250661 -0.50913966
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.78094393
|
|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.53242801
|
|
One electron energy -397.26315007
|
|
Two electron energy 136.96575639
|
|
Virial quotient -1.00410581
|
|
Correlation energy -0.50913966
|
|
!RSPT2 STATE 1.1 Energy -185.290083587506
|
|
|
|
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> -185.255242894814
|
|
|
|
Correlation energy -0.53221581
|
|
!RSPT3 STATE 1.1 Energy -185.313159746266
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.06 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 96.38 30.61 29.92 31.43 0.97 3.33 0.01
|
|
REAL TIME * 98.62 SEC
|
|
DISK USED * 364.13 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: 8 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 272 conf 432 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 20941 conf 93202 CSFs
|
|
N-2 el internal: 9664 conf 65408 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: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 12
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.57226748
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.15D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93202
|
|
|
|
Number of internal configurations: 8592
|
|
Number of singly external configurations: 1898980
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2210166
|
|
Total number of uncontracted configurations: 124795780
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 75.00731009
|
|
Core energy: -193.70520477
|
|
Zeroth-order valence energy: -8.62594130
|
|
Zeroth-order total energy: -127.32383598
|
|
First-order energy: -57.24843150
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05870934 -0.01761280 -184.58988028 -0.01761280 -0.48843163 0.59D-01 0.70D-01 0.84
|
|
2 1 1 1.13046690 -0.53108903 -185.10335651 -0.51347623 0.00103060 0.90D-04 0.13D-03 1.58
|
|
3 1 1 1.13009593 -0.53163628 -185.10390376 -0.00054725 -0.00045280 0.10D-05 0.31D-06 2.33
|
|
4 1 1 1.13016975 -0.53166155 -185.10392903 -0.00002527 0.00000658 0.39D-08 0.48D-08 3.08
|
|
5 1 1 1.13016938 -0.53166147 -185.10392895 0.00000008 -0.00000221 0.63D-10 0.24D-10 3.82
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.13016938 -0.49261065 -185.06487813
|
|
|
|
Energy contributions for state 1.8:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00676034 0.00308626
|
|
Space S -0.16475581 0.05797709
|
|
Space P -0.32109451 0.06910603
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.6%
|
|
S 25.9% 20.7%
|
|
P 0.5% 29.6% 0.0%
|
|
|
|
Initialization: 5.5%
|
|
Other: 5.2%
|
|
|
|
Total CPU: 3.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00308626 gnorms= 0.05797709 gnormp= 0.06910603 gnorm= 1.13016938
|
|
ecorri= -0.00676034 ecorrs= -0.16475581 ecorrp= -0.32109451 ecorr= -0.53166147
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222202/22\020 -0.6524449
|
|
2222/202220\0 0.6524289
|
|
222/02022202\ 0.0962246
|
|
22220/0222\20 -0.0962227
|
|
222/0222220\0 0.0907298
|
|
22222/022\020 -0.0907278
|
|
2222/\/2220\0 0.0880526
|
|
222//2\22\020 0.0864545
|
|
222022/22\020 0.0698899
|
|
2222/022220\0 -0.0698876
|
|
2222/222200\0 -0.0690215
|
|
222222/22\000 0.0690202
|
|
222/\/222\020 -0.0622671
|
|
2222/2022\/\0 0.0622196
|
|
222/\2/22\0/\ -0.0578898
|
|
2222/2022002\ -0.0559523
|
|
222202/222\00 0.0559508
|
|
222202/22/0\\ 0.0515707
|
|
2222/\/22200\ -0.0502177
|
|
|
|
|
|
RESULTS FOR STATE 1.8
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00308626 -0.00676032 0.51706902
|
|
Singles 0.05797709 -0.16475582 -0.35563307
|
|
Pairs 0.06910603 -0.32109454 -0.69309742
|
|
Total 1.13016938 -0.49261068 -0.53166147
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.57226748
|
|
Nuclear energy 75.00731009
|
|
Kinetic energy 184.79720984
|
|
One electron energy -397.13667266
|
|
Two electron energy 137.02543362
|
|
Virial quotient -1.00165976
|
|
Correlation energy -0.53166147
|
|
!RSPT2 STATE 1.8 Energy -185.103928948898
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.8|H|1.8> -185.061580782603
|
|
|
|
Correlation energy -0.55300715
|
|
!RSPT3 STATE 1.8 Energy -185.125274636022
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.06 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 126.51 30.13 30.61 29.92 31.43 0.97 3.33 0.01
|
|
REAL TIME * 129.18 SEC
|
|
DISK USED * 364.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -185.125274636022
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-185.12527464 -185.31315975 -185.12755971 -185.31292369 -184.57226748
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|