1756 lines
74 KiB
Plaintext
1756 lines
74 KiB
Plaintext
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Working directory : /state/partition2/1196527/molpro.yzfSomyohl/
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Global scratch directory : /state/partition2/1196527/molpro.yzfSomyohl/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1196527/molpro.yzfSomyohl/
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id : irsamc
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Nodes nprocs
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compute-12-3.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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memory,2000,m
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file,2,pyrim_sa3cas8_avtz_a2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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10
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 2.41518350
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C 0.00000000 -0.00000000 -2.60410885
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C 0.00000000 2.23272561 -1.22869402
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C 0.00000000 -2.23272561 -1.22869402
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N 0.00000000 2.26214196 1.29619742
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N 0.00000000 -2.26214196 1.29619742
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H 0.00000000 0.00000000 4.45780256
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H 0.00000000 0.00000000 -4.64120942
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H 0.00000000 4.05149341 -2.16351748
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H 0.00000000 -4.05149341 -2.16351748}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,4,7,2
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closed,10,0,6,0
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wf,42,1,0
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wf,42,4,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,4,0}
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{RS3,shift=0.3
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wf,42,4,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2,2A2 calculation
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64 bit serial version DATE: 26-Jan-22 TIME: 23:04:22
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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 pyrim_sa3cas8_avtz_a2.wfu assigned. Implementation=df Size= 20.42 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.98515633 -0.48148250 -0.19899863
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.90358670
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_HOMO = 2.20000000
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_EHOMO = -0.37562401
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_LUMO = 2.40000000
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_ELUMO = 0.10404063
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_ENERGY(1:3) = -262.85383950 -262.64776712 -262.60753812
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.25154022
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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 = 22-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 09:39:23
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 6.61538656 6.61538656 6.61538656
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -2.24155828 -2.24155828 -2.24155828
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00962385
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 20.42 500 610 700 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 * 0.13 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.91 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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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 2.415183500
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2 C 6.00 0.000000000 0.000000000 -2.604108850
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3 C 6.00 0.000000000 2.232725610 -1.228694020
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4 C 6.00 0.000000000 -2.232725610 -1.228694020
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5 N 7.00 0.000000000 2.262141960 1.296197420
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6 N 7.00 0.000000000 -2.262141960 1.296197420
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7 H 1.00 0.000000000 0.000000000 4.457802560
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8 H 1.00 0.000000000 0.000000000 -4.641209420
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9 H 1.00 0.000000000 4.051493410 -2.163517480
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10 H 1.00 0.000000000 -4.051493410 -2.163517480
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Bond lengths in Bohr (Angstrom)
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1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989
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( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966)
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2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728
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( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735)
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Bond angles
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1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557
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2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834
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4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949
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6- 1- 7 116.31965816 6- 4-10 116.53508949
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 510
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NUMBER OF SYMMETRY AOS: 448
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NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 209.25154022
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Eigenvalues of metric
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1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04
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2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02
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3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03
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4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-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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3212.837 MB (compressed) written to integral file ( 58.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.55 SEC, REAL TIME: 15.29 SEC
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SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.21 SEC, REAL TIME: 8.15 SEC
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FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE
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OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 19 2776.37 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 20.42 500 610 700 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 * 48.54 48.42 0.01
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REAL TIME * 56.83 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 16 ( 10 0 6 0 )
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Number of active orbitals: 8 ( 1 4 1 2 )
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Number of external orbitals: 344 ( 125 67 101 51 )
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State symmetry 1
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 326 (806 determinants, 3136 intermediate states)
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State symmetry 2
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Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4
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Number of states: 2
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Number of CSFs: 280 (780 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual )
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Total number of variables: 4834
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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 11 42 0 -262.70304825 -262.70304825 -0.00000000 0.00002705 0.00000000 0.00000001 0.15E-06 6.97
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.51E-08)
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Final energy: -262.70304825
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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 5 1 s 0.99916
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2.1 2.00000 0.00000 1 1 s 1.00084
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3.1 2.00000 0.00000 3 1 s 1.00071
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4.1 2.00000 0.00000 2 1 s 1.00022
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5.1 2.00000 0.00000 1 2 s 0.42162 2 4 s -0.30323 3 2 s 0.37689 5 2 s 0.67580
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8 3 s 0.30841 9 3 s -0.30875
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6.1 2.00000 0.00000 1 2 s -0.38579 2 2 s 0.59354 3 2 s 0.52998
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7.1 2.00000 0.00000 1 2 s 0.47190 2 2 s 0.43797 3 1 pz -0.34931 5 1 pz 0.37794
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7 1 s 0.27990 8 3 s -0.25942
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8.1 2.00000 0.00000 1 1 pz 0.34377 3 1 py 0.49387 7 1 s 0.41109 9 1 s 0.58093
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9.1 2.00000 0.00000 1 1 pz 0.26975 2 1 pz 0.59104 3 2 s 0.27895 7 1 s 0.33796
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8 1 s -0.68985
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10.1 2.00000 0.00000 1 1 pz 0.50336 3 1 pz 0.40752 5 1 pz -0.31977 5 1 py 0.32474
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7 1 s 0.50720 7 3 s -0.34604 9 1 s -0.49551 9 3 s 0.32116
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11.1 1.00000 0.00000 3 1 pz -0.26470 5 2 s 0.43650 5 1 pz 0.53805 5 1 py 0.53151
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1.2 1.00000 0.00000 1 1 px 0.31413 2 1 px 0.30803 3 1 px 0.45367 5 1 px 0.51034
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2.2 1.00000 0.00000 1 1 px -0.46071 2 1 px 0.50554 3 1 px 0.36973 5 1 px -0.39343
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3.2 1.00000 0.00000 1 1 px 0.69621 2 1 px 0.48234 3 1 px -0.34425 5 1 px -0.48885
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4.2 1.00000 0.00000 1 1 px -0.43478 2 1 px 0.62219 3 1 px -0.75941 5 1 px 0.72675
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1.3 2.00000 0.00000 5 1 s 0.99883
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2.3 2.00000 0.00000 3 1 s 1.00052
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3.3 2.00000 0.00000 1 1 py 0.25920 3 2 s 0.44763 5 2 s 0.78508
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4.3 2.00000 0.00000 1 1 py -0.35582 2 1 py 0.30156 3 2 s 0.66768 5 2 s -0.31741
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5 1 pz -0.29900 9 1 s 0.39167
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5.3 2.00000 0.00000 1 1 py -0.38514 2 1 py -0.40115 3 1 pz 0.56109 5 1 py 0.30590
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5 1 pz -0.49645
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6.3 2.00000 0.00000 2 1 py -0.42185 3 4 s 0.27453 3 1 py 0.70612 9 1 s 0.69017
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9 3 s -0.34161
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7.3 1.00000 0.00000 1 1 py -0.26120 5 2 s 0.27721 5 1 py 0.77992 5 1 pz 0.35848
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1.4 1.00000 0.00000 3 1 px 0.49674 5 1 px 0.72298
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2.4 1.00000 0.00000 3 1 px 0.81874 5 1 px -0.62725
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CI Coefficients of symmetry 1
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=============================
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2 2200 2 20 0.92609580
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2 2200 2 02 -0.13819331
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2 2020 2 20 -0.13594125
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2 2200 2 ba -0.10508515
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2 2200 2 ab 0.10508515
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2 2aa0 2 bb 0.09888087
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2 2bb0 2 aa 0.09888087
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2 2ab0 2 ab -0.08129387
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2 2ba0 2 ba -0.08129387
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2 a20a 2 bb 0.06508527
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2 b20b 2 aa 0.06508527
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2 abba 2 20 -0.05805272
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2 baab 2 20 -0.05805272
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Energy: -262.85383951
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CI Coefficients of symmetry 4
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=============================
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2 22a0 b 20 0.60950123 0.17791675
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2 22b0 a 20 -0.60950123 -0.17791675
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b 2200 2 2a -0.17227260 0.58090828
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a 2200 2 2b 0.17227260 -0.58090828
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2 22b0 b aa 0.03976662 -0.15895746
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2 22a0 a bb 0.03976662 -0.15895746
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b 2aa0 2 2b 0.13897723 0.01351964
|
|
a 2bb0 2 2a 0.13897723 0.01351964
|
|
2 220a b 20 0.00778904 0.11463573
|
|
2 220b a 20 -0.00778904 -0.11463573
|
|
2 22a0 b ba -0.02877199 0.10963896
|
|
2 22b0 a ab -0.02877199 0.10963896
|
|
b 2200 2 a2 -0.04573199 0.10879874
|
|
a 2200 2 b2 0.04573199 -0.10879874
|
|
b 2ba0 2 2a -0.08814267 0.00818745
|
|
a 2ab0 2 2b -0.08814267 0.00818745
|
|
2 220b b aa 0.00573084 0.08255431
|
|
2 220a a bb 0.00573084 0.08255431
|
|
b 2020 2 2a 0.02753010 -0.07516019
|
|
a 2020 2 2b -0.02753010 0.07516019
|
|
2 22a0 b 02 -0.07156120 -0.00407042
|
|
2 22b0 a 02 0.07156120 0.00407042
|
|
2 2aba b 20 -0.06856571 -0.02953897
|
|
2 2bab a 20 -0.06856571 -0.02953897
|
|
2 2b00 a 22 0.06337582 -0.03496454
|
|
2 2a00 b 22 -0.06337582 0.03496454
|
|
b 2220 2 a0 -0.06228533 -0.03945187
|
|
a 2220 2 b0 0.06228533 0.03945187
|
|
2 a220 b 20 0.06029849 0.02372186
|
|
2 b220 a 20 -0.06029849 -0.02372186
|
|
b 2a0a 2 2b 0.00150265 -0.05975032
|
|
a 2b0b 2 2a 0.00150265 -0.05975032
|
|
a b2b0 2 2a -0.02190933 -0.05845529
|
|
b a2a0 2 2b -0.02190933 -0.05845529
|
|
2 2a20 b 20 -0.05759632 0.04554843
|
|
2 2b20 a 20 0.05759632 -0.04554843
|
|
2 b200 a 22 0.05211994 0.05562911
|
|
2 a200 b 22 -0.05211994 -0.05562911
|
|
a b2a0 2 2b -0.00639116 0.05411824
|
|
b a2b0 2 2a -0.00639116 0.05411824
|
|
2 220a b ab -0.05303437 -0.05323172
|
|
2 220b a ba -0.05303437 -0.05323172
|
|
2 2aab b 20 0.05316247 0.01203144
|
|
2 2bba a 20 0.05316247 0.01203144
|
|
a 2ba0 2 2b -0.05083456 -0.02170709
|
|
b 2ab0 2 2a -0.05083456 -0.02170709
|
|
|
|
Energy: -262.64776711 -262.60753812
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.853839506703
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.61576343
|
|
One electron energy -769.63023501
|
|
Two electron energy 297.52485528
|
|
Virial ratio 2.00090656
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98515660
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.50385431
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -262.647767114701
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.61611838
|
|
One electron energy -769.38934787
|
|
Two electron energy 297.49004053
|
|
Virial ratio 2.00012051
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.48148282
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.22372710
|
|
|
|
Results for state 2.4
|
|
=====================
|
|
!MCSCF STATE 2.4 Energy -262.607538122712
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 262.71357073
|
|
One electron energy -769.53193797
|
|
Two electron energy 297.67285962
|
|
Virial ratio 1.99959639
|
|
|
|
!MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.19899880
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.50577137
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.985156599249 au = -2.503854309519 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -0.481482817223 au = -1.223727098597 Debye
|
|
!MCSCF expec <2.4|DMZ|2.4> -0.198998798658 au = -0.505771366693 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.59750 5 1 s 0.99916
|
|
2.1 2.00000 -11.29032 1 1 s 1.00084
|
|
3.1 2.00000 -11.27096 3 1 s 1.00071
|
|
4.1 2.00000 -11.23427 2 1 s 1.00022
|
|
5.1 2.00000 -1.31422 1 2 s 0.42162 2 4 s -0.30323 3 2 s 0.37689 5 2 s 0.67580
|
|
8 3 s 0.30841 9 3 s -0.30875
|
|
6.1 2.00000 -1.06418 1 2 s -0.38579 2 2 s 0.59354 3 2 s 0.52998
|
|
7.1 2.00000 -0.88819 1 2 s 0.47190 2 2 s 0.43797 3 1 pz -0.34931 5 1 pz 0.37794
|
|
7 1 s 0.27990 8 3 s -0.25942
|
|
8.1 2.00000 -0.72008 1 1 pz 0.34377 3 1 py 0.49387 7 1 s 0.41109 9 1 s 0.58093
|
|
9.1 2.00000 -0.63805 1 1 pz 0.26975 2 1 pz 0.59104 3 2 s 0.27895 7 1 s 0.33796
|
|
8 1 s -0.68985
|
|
10.1 2.00000 -0.56914 1 1 pz 0.50336 3 1 pz 0.40752 5 1 pz -0.31977 5 1 py 0.32474
|
|
7 1 s 0.50720 7 3 s -0.34604 9 1 s -0.49551 9 3 s 0.32116
|
|
11.1 1.68989 -0.44143 3 1 pz -0.26470 5 2 s 0.43650 5 1 pz 0.53805 5 1 py 0.53151
|
|
1.2 1.95037 -0.57670 1 1 px 0.37593 3 1 px 0.38728 5 1 px 0.57610
|
|
2.2 1.89667 -0.36908 1 1 px -0.39813 2 1 px 0.55643 3 1 px 0.43228 5 1 px -0.30648
|
|
3.2 0.43073 0.06896 1 1 px 0.67969 2 1 px 0.51179 3 1 px -0.38508 5 1 px -0.44015
|
|
4.2 0.07692 0.34455 1 1 px -0.47208 2 1 px 0.59218 3 1 px -0.74336 5 1 px 0.75021
|
|
1.3 2.00000 -15.59752 5 1 s 0.99883
|
|
2.3 2.00000 -11.27094 3 1 s 1.00052
|
|
3.3 2.00000 -1.19950 1 1 py 0.25920 3 2 s 0.44763 5 2 s 0.78508
|
|
4.3 2.00000 -0.88713 1 1 py -0.35582 2 1 py 0.30156 3 2 s 0.66768 5 2 s -0.31741
|
|
5 1 pz -0.29900 9 1 s 0.39167
|
|
5.3 2.00000 -0.69706 1 1 py -0.38514 2 1 py -0.40115 3 1 pz 0.56109 5 1 py 0.30590
|
|
5 1 pz -0.49645
|
|
6.3 2.00000 -0.57223 2 1 py -0.42185 3 4 s 0.27453 3 1 py 0.70612 9 1 s 0.69017
|
|
9 3 s -0.34161
|
|
7.3 1.64115 -0.36743 1 1 py -0.26120 5 2 s 0.27721 5 1 py 0.77992 5 1 pz 0.35848
|
|
1.4 1.87880 -0.42931 3 1 px 0.48618 5 1 px 0.73097
|
|
2.4 0.43546 0.04742 3 1 px 0.82505 5 1 px -0.61792
|
|
|
|
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
|
|
=============================
|
|
|
|
2 2200 2 20 0.92238212
|
|
2 2200 2 02 -0.13504614
|
|
2 2020 2 20 -0.13008356
|
|
2 2200 2 ba -0.11803416
|
|
2 2200 2 ab 0.11803416
|
|
2 2aa0 2 bb 0.09629036
|
|
2 2bb0 2 aa 0.09629036
|
|
2 2ab0 2 ab -0.08104122
|
|
2 2ba0 2 ba -0.08104122
|
|
2 a20a 2 bb 0.06485146
|
|
2 b20b 2 aa 0.06485146
|
|
2 abba 2 20 -0.05356538
|
|
2 baab 2 20 -0.05356538
|
|
|
|
Energy: -262.85383951
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2 22a0 b 20 0.60968203 0.18428843
|
|
2 22b0 a 20 -0.60968203 -0.18428843
|
|
b 2200 2 2a -0.17201753 0.58137235
|
|
a 2200 2 2b 0.17201753 -0.58137235
|
|
2 22b0 b aa 0.04035246 -0.15465632
|
|
2 22a0 a bb 0.04035246 -0.15465632
|
|
b 2aa0 2 2b 0.13405115 0.00017482
|
|
a 2bb0 2 2a 0.13405115 0.00017482
|
|
2 22a0 b ba -0.03516406 0.10570568
|
|
2 22b0 a ab -0.03516406 0.10570568
|
|
2 220a b 20 -0.02496234 0.10504564
|
|
2 220b a 20 0.02496234 -0.10504564
|
|
b 2200 2 a2 -0.04337749 0.10119323
|
|
a 2200 2 b2 0.04337749 -0.10119323
|
|
2 220b b aa 0.00328605 0.09121645
|
|
2 220a a bb 0.00328605 0.09121645
|
|
b 2ba0 2 2a -0.08507017 0.01720448
|
|
a 2ab0 2 2b -0.08507017 0.01720448
|
|
b 2020 2 2a 0.02564225 -0.07399439
|
|
a 2020 2 2b -0.02564225 0.07399439
|
|
2 2a00 b 22 -0.07133484 0.02526089
|
|
2 2b00 a 22 0.07133484 -0.02526089
|
|
2 22a0 b 02 -0.07054802 -0.00507474
|
|
2 22b0 a 02 0.07054802 0.00507474
|
|
2 2aba b 20 -0.06951864 -0.03130168
|
|
2 2bab a 20 -0.06951864 -0.03130168
|
|
b 2a0a 2 2b -0.00185625 -0.06468316
|
|
a 2b0b 2 2a -0.00185625 -0.06468316
|
|
a b2a0 2 2b -0.00055302 0.06408559
|
|
b a2b0 2 2a -0.00055302 0.06408559
|
|
a b2b0 2 2a -0.04309300 -0.06113667
|
|
b a2a0 2 2b -0.04309300 -0.06113667
|
|
b 2220 2 a0 -0.06109107 -0.03611263
|
|
a 2220 2 b0 0.06109107 0.03611263
|
|
2 a220 b 20 0.06062992 0.01560727
|
|
2 b220 a 20 -0.06062992 -0.01560727
|
|
2 b200 a 22 0.04092954 0.06049751
|
|
2 a200 b 22 -0.04092954 -0.06049751
|
|
2 2aab b 20 0.05716954 0.01098486
|
|
2 2bba a 20 0.05716954 0.01098486
|
|
2 220a b ab -0.05260430 -0.05444059
|
|
2 220b a ba -0.05260430 -0.05444059
|
|
2 2a20 b 20 -0.03430683 0.05273608
|
|
2 2b20 a 20 0.03430683 -0.05273608
|
|
|
|
Energy: -262.64776711 -262.60753812
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 61.08 12.53 48.42 0.01
|
|
REAL TIME * 70.36 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 4.87 sec, npass= 1 Memory used: 6.38 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85383951
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06092958
|
|
Zeroth-order valence energy: -21.59525657
|
|
Zeroth-order total energy: -134.40464594
|
|
First-order energy: -128.44919357
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06677819 -0.02003346 -262.87387296 -0.02003346 -0.87744805 0.67D-01 0.17D+00 9.79
|
|
2 1 1 1.23664486 -0.94862538 -263.80246488 -0.92859192 0.00138635 0.22D-03 0.13D-03 30.42
|
|
3 1 1 1.23608304 -0.94923911 -263.80307862 -0.00061374 -0.00058805 0.24D-05 0.39D-06 51.14
|
|
4 1 1 1.23617966 -0.94927327 -263.80311278 -0.00003416 0.00001455 0.32D-07 0.69D-08 71.90
|
|
5 1 1 1.23617708 -0.94927255 -263.80311206 0.00000072 -0.00000417 0.60D-09 0.70D-10 92.69
|
|
6 1 1 1.23617762 -0.94927271 -263.80311222 -0.00000016 0.00000020 0.14D-10 0.17D-11 113.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23617762 -0.87841943 -263.73225894
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00421207 0.00190044
|
|
Space S -0.16438406 0.06553094
|
|
Space P -0.70982330 0.16874623
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.3%
|
|
S 6.6% 5.0%
|
|
P 0.1% 78.7% 0.8%
|
|
|
|
Initialization: 6.5%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 113.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00190044 gnorms= 0.06553094 gnormp= 0.16874623 gnorm= 1.23617762
|
|
ecorri= -0.00421207 ecorrs= -0.16438406 ecorrp= -0.70982330 ecorr= -0.94927271
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9223820
|
|
2222222220022222/\ 0.1669256
|
|
22222222//022222\\ 0.1667808
|
|
222222222002222202 -0.1350466
|
|
222222220202222220 -0.1300831
|
|
2222222/20/22222\\ 0.1123263
|
|
2222222/\/\2222220 0.0892626
|
|
22222222/\022222/\ -0.0657913
|
|
|
|
|
|
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 0.00190044 -0.00421207 0.94016902
|
|
Singles 0.06553094 -0.16438402 -0.35528651
|
|
Pairs 0.16874623 -0.70982328 -1.53415522
|
|
Total 1.23617762 -0.87841937 -0.94927271
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85383951
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.13985261
|
|
One electron energy -769.19284068
|
|
Two electron energy 296.13818824
|
|
Virial quotient -1.00252056
|
|
Correlation energy -0.94927271
|
|
!RSPT2 STATE 1.1 Energy -263.803112220898
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90687338
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.30489126
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.635605371226
|
|
|
|
Correlation energy -0.96640141
|
|
!RSPT3 STATE 1.1 Energy -263.820240913397
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 490.46 429.37 12.53 48.42 0.01
|
|
REAL TIME * 504.96 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
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|
|
|
Level shift= 0.30
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|
|
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Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
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|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
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|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
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|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
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|
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|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
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|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
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Coulomb and exchange operators available. No transformation done.
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|
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Number of p-space configurations: 13
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|
|
|
Reference wavefunction optimized for reference space (refopt=1)
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State Reference Energy
|
|
1 -262.64776711
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|
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-01
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Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
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|
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Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
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|
|
Weight factors for SA-density in H0: 1.000000
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|
|
FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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Nuclear energy: 209.25154022
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|
Core energy: -322.06092958
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|
Zeroth-order valence energy: -20.91393323
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|
Zeroth-order total energy: -133.72332259
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|
First-order energy: -128.92444452
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|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.27 seconds.
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|
Energy denominators for pairs finished in 0 passes. Storage: 723851 words, CPU-time: 0.00 seconds.
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|
|
A level shift of 0.30 is applied.
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|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
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1 1 1 1.09153748 -0.02746124 -262.67522836 -0.02746124 -0.90918959 0.92D-01 0.17D+00 3.28
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2 1 1 1.26780721 -0.99319871 -263.64096582 -0.96573746 0.00167702 0.28D-03 0.13D-03 23.19
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3 1 1 1.26759859 -0.99390496 -263.64167207 -0.00070625 -0.00055986 0.47D-05 0.40D-06 43.13
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4 1 1 1.26768081 -0.99393457 -263.64170168 -0.00002961 0.00001087 0.80D-07 0.11D-07 63.16
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5 1 1 1.26768497 -0.99393588 -263.64170300 -0.00000132 -0.00000407 0.41D-08 0.15D-09 83.29
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6 1 1 1.26768520 -0.99393595 -263.64170307 -0.00000007 0.00000015 0.13D-09 0.71D-11 103.35
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Energies without level shift correction:
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6 1 1 1.26768520 -0.91363039 -263.56139751
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Energy contributions for state 1.4:
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===================================
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Energy contr. SQ.Norm of FOWF
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Space I -0.00734064 0.00574961
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Space S -0.19606582 0.08997496
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Space P -0.71022394 0.17196062
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=====================================
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Analysis of CPU times by interactions
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|
=====================================
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I S P
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I 1.7%
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S 6.9% 5.3%
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P 0.1% 83.5% 0.9%
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|
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Initialization: 0.6%
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Other: 1.1%
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Total CPU: 103.4 seconds
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|
=====================================
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|
gnormi= 1.00574961 gnorms= 0.08997496 gnormp= 0.17196062 gnorm= 1.26768520
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ecorri= -0.00734064 ecorrs= -0.19606582 ecorrp= -0.71022394 ecorr= -0.99393595
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Reference coefficients greater than 0.0500000
|
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=============================================
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222222222/02222\20 0.8622186
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222222/2200222222\ 0.2432757
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222222/2\/0222222\ -0.1830320
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222222/2/\0222222\ -0.1473460
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2222222220/2222\/\ -0.1019223
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22222222/002222\22 -0.1008833
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222222222/02222\02 -0.0997700
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22222222//\2222\20 0.0990207
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222222/222022222\0 0.0863956
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2222222/2202222\20 0.0857434
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222222/22\/22222\0 0.0819728
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22222222/\/2222\20 -0.0818673
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222222//2\0222222\ 0.0755964
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222222222/02222/\\ 0.0698953
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2222222/2//2222\\\ -0.0646838
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222222/220022222\2 0.0613463
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222222220/02222\22 -0.0601632
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2222222/2002222\22 -0.0578825
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222222220/22222\20 -0.0565345
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222222/20\/222222\ 0.0501338
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RESULTS FOR STATE 1.4
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00574961 -0.00734064 0.97796415
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Singles 0.08997496 -0.19606577 -0.42659885
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Pairs 0.17196062 -0.71022392 -1.54530125
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Total 1.26768520 -0.91363032 -0.99393595
|
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -262.64776711
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Nuclear energy 209.25154022
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Kinetic energy 263.24158722
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One electron energy -768.90726552
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Two electron energy 296.01402223
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Virial quotient -1.00151996
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Correlation energy -0.99393595
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!RSPT2 STATE 1.4 Energy -263.641703065677
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Properties without orbital relaxation:
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!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52111806
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Dipole moment /Debye 0.00000000 0.00000000 -1.32446323
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!RSPT expec <1.4|H|1.4> -263.424681497384
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Correlation energy -0.98488281
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!RSPT3 STATE 1.4 Energy -263.632649926579
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.42 500 610 700 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 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 900.77 410.31 429.37 12.53 48.42 0.01
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REAL TIME * 919.26 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
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|
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|
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PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
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|
|
|
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|
Level shift= 0.30
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|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
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Number of optimized states: 1 Roots: 2
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|
Number of reference states: 1 Roots: 2
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Reference symmetry: 4 Singlet
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Number of electrons: 42
|
|
Maximum number of shells: 6
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Maximum number of spin couplings: 42
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|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
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|
N-2 el internal: 18023 conf 141652 CSFs
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|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
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|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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|
|
|
Coulomb and exchange operators available. No transformation done.
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|
|
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|
|
Number of p-space configurations: 13
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|
|
|
Reference wavefunction optimized for reference space (refopt=1)
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|
|
|
State Reference Energy
|
|
2 -262.60753812
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1 -262.64776711
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Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01
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|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06092958
|
|
Zeroth-order valence energy: -20.73425266
|
|
Zeroth-order total energy: -133.54364202
|
|
First-order energy: -129.06389610
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 2 1.09369514 -0.02810854 -262.63564667 -0.02810854 -0.91302695 0.94D-01 0.17D+00 5.67
|
|
2 1 2 1.27341591 -0.99927494 -263.60681306 -0.97116640 0.00143879 0.33D-03 0.13D-03 25.72
|
|
3 1 2 1.27304064 -0.99996949 -263.60750761 -0.00069455 -0.00057948 0.68D-05 0.42D-06 45.60
|
|
4 1 2 1.27312414 -1.00000051 -263.60753863 -0.00003102 0.00000948 0.16D-06 0.13D-07 65.54
|
|
5 1 2 1.27313397 -1.00000358 -263.60754170 -0.00000307 -0.00000498 0.12D-07 0.25D-09 85.41
|
|
6 1 2 1.27313414 -1.00000363 -263.60754175 -0.00000005 0.00000017 0.45D-09 0.17D-10 105.41
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|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.27313414 -0.91806339 -263.52560151
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00843050 0.00766041
|
|
Space S -0.19523064 0.09248210
|
|
Space P -0.71440225 0.17299163
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 6.8% 5.1%
|
|
P 0.1% 81.6% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 105.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00766041 gnorms= 0.09248210 gnormp= 0.17299163 gnorm= 1.27313414
|
|
ecorri= -0.00843050 ecorrs= -0.19523064 ecorrp= -0.71440225 ecorr= -1.00000363
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2200222222\ 0.8221847
|
|
222222222/02222/\\ 0.2678699
|
|
222222222/02222\20 -0.2606228
|
|
2222222220/2222/\\ -0.1579905
|
|
2222222220/2222\20 -0.1485618
|
|
222222/220022222\2 0.1431083
|
|
222222/\2/0222222\ -0.1252186
|
|
222222/2020222222\ -0.1046456
|
|
222222/2\0/222222\ -0.0968113
|
|
2222222/2002222\22 0.0855579
|
|
22222222/202222\20 -0.0745820
|
|
222222//\/\222222\ 0.0606096
|
|
222222222/02222\/\ 0.0567581
|
|
222222/2/0\222222\ -0.0563869
|
|
22222222//\2222/\\ 0.0533267
|
|
222222/\//\222222\ -0.0516884
|
|
22222222/\/2222\20 0.0516190
|
|
222222/222022222\0 -0.0510719
|
|
222222/2\/022222\2 -0.0503559
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00766041 -0.00843050 0.98163759
|
|
Singles 0.09248210 -0.19523054 -0.42531114
|
|
Pairs 0.17299163 -0.71440222 -1.55633007
|
|
Total 1.27313414 -0.91806326 -1.00000363
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60753812
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.23998178
|
|
One electron energy -768.94503623
|
|
Two electron energy 296.08595425
|
|
Virial quotient -1.00139629
|
|
Correlation energy -1.00000363
|
|
!RSPT2 STATE 2.4 Energy -263.607541751311
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.24365729
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.61927450
|
|
|
|
!RSPT expec <2.4|H|2.4> -263.383870806932
|
|
|
|
Correlation energy -0.98837557
|
|
!RSPT3 STATE 2.4 Energy -263.595913697197
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 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 * 1313.95 413.18 410.31 429.37 12.53 48.42 0.01
|
|
REAL TIME * 1336.52 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 230 conf 326 CSFs
|
|
N elec internal: 20454 conf 46746 CSFs
|
|
N-1 el internal: 35696 conf 148792 CSFs
|
|
N-2 el internal: 22477 conf 144551 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
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: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85383951
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 148792
|
|
|
|
Number of internal configurations: 12105
|
|
Number of singly external configurations: 12677540
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17541037
|
|
Total number of uncontracted configurations: 2267946431
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.47D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06092958
|
|
Zeroth-order valence energy: -14.22575343
|
|
Zeroth-order total energy: -127.03514280
|
|
First-order energy: -135.81869671
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06211521 -0.01863456 -262.87247407 -0.01863456 -0.87133443 0.62D-01 0.17D+00 3.14
|
|
2 1 1 1.23138468 -0.94127421 -263.79511371 -0.92263965 0.00110762 0.16D-03 0.12D-03 23.84
|
|
3 1 1 1.23083789 -0.94181549 -263.79565500 -0.00054128 -0.00052788 0.16D-05 0.28D-06 44.55
|
|
4 1 1 1.23092737 -0.94184633 -263.79568584 -0.00003084 0.00000908 0.14D-07 0.46D-08 65.24
|
|
5 1 1 1.23092518 -0.94184571 -263.79568522 0.00000062 -0.00000326 0.21D-09 0.31D-10 85.83
|
|
6 1 1 1.23092559 -0.94184584 -263.79568534 -0.00000012 0.00000010 0.31D-11 0.62D-12 106.35
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23092559 -0.87256816 -263.72640767
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00410016 0.00178836
|
|
Space S -0.16005200 0.06133220
|
|
Space P -0.70841600 0.16780503
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.4%
|
|
S 7.1% 5.3%
|
|
P 0.2% 83.5% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 106.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00178836 gnorms= 0.06133220 gnormp= 0.16780503 gnorm= 1.23092559
|
|
ecorri= -0.00410016 ecorrs= -0.16005200 ecorrp= -0.70841600 ecorr= -0.94184584
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222002222220 0.9223820
|
|
2222222220022222/\ 0.1669256
|
|
22222222//022222\\ 0.1667808
|
|
222222222002222202 -0.1350466
|
|
222222220202222220 -0.1300831
|
|
2222222/20/22222\\ 0.1123263
|
|
2222222/\/\2222220 0.0892626
|
|
22222222/\022222/\ -0.0657913
|
|
|
|
|
|
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 0.00178836 -0.00410016 0.93299441
|
|
Singles 0.06133220 -0.16005197 -0.34551867
|
|
Pairs 0.16780503 -0.70841599 -1.52932158
|
|
Total 1.23092559 -0.87256812 -0.94184584
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85383951
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.14711284
|
|
One electron energy -769.20505808
|
|
Two electron energy 296.15783251
|
|
Virial quotient -1.00246468
|
|
Correlation energy -0.94184584
|
|
!RSPT2 STATE 1.1 Energy -263.795685343995
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91986744
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.33791669
|
|
|
|
!RSPT expec <1.1|H|1.1> -263.638672919750
|
|
|
|
Correlation energy -0.96607150
|
|
!RSPT3 STATE 1.1 Energy -263.819911008094
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 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 * 1736.95 422.99 413.18 410.31 429.37 12.53 48.42 0.01
|
|
REAL TIME * 1763.64 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.64776711
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.39D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06092958
|
|
Zeroth-order valence energy: -13.82932027
|
|
Zeroth-order total energy: -126.63870963
|
|
First-order energy: -136.00905748
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07528940 -0.02258682 -262.67035393 -0.02258682 -0.89028466 0.75D-01 0.17D+00 3.28
|
|
2 1 1 1.24675401 -0.96745832 -263.61522543 -0.94487150 0.00136616 0.15D-03 0.10D-03 23.35
|
|
3 1 1 1.24627709 -0.96790455 -263.61567167 -0.00044624 -0.00043003 0.11D-05 0.20D-06 43.40
|
|
4 1 1 1.24635048 -0.96792917 -263.61569628 -0.00002461 0.00000565 0.64D-08 0.33D-08 63.42
|
|
5 1 1 1.24634952 -0.96792889 -263.61569601 0.00000027 -0.00000210 0.88D-10 0.16D-10 83.43
|
|
6 1 1 1.24634983 -0.96792899 -263.61569610 -0.00000009 0.00000004 0.84D-12 0.35D-12 103.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.24634983 -0.89402404 -263.54179115
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00624259 0.00374687
|
|
Space S -0.18302184 0.07424042
|
|
Space P -0.70475961 0.16836255
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.7%
|
|
S 6.9% 5.3%
|
|
P 0.1% 83.5% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.1%
|
|
|
|
Total CPU: 103.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00374687 gnorms= 0.07424042 gnormp= 0.16836255 gnorm= 1.24634983
|
|
ecorri= -0.00624259 ecorrs= -0.18302184 ecorrp= -0.70475961 ecorr= -0.96792899
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/02222\20 0.8622186
|
|
222222/2200222222\ 0.2432757
|
|
222222/2\/0222222\ -0.1830320
|
|
222222/2/\0222222\ -0.1473460
|
|
2222222220/2222\/\ -0.1019223
|
|
22222222/002222\22 -0.1008833
|
|
222222222/02222\02 -0.0997700
|
|
22222222//\2222\20 0.0990207
|
|
222222/222022222\0 0.0863956
|
|
2222222/2202222\20 0.0857434
|
|
222222/22\/22222\0 0.0819728
|
|
22222222/\/2222\20 -0.0818673
|
|
222222//2\0222222\ 0.0755964
|
|
222222222/02222/\\ 0.0698953
|
|
2222222/2//2222\\\ -0.0646838
|
|
222222/220022222\2 0.0613463
|
|
222222220/02222\22 -0.0601632
|
|
2222222/2002222\22 -0.0578825
|
|
222222220/22222\20 -0.0565345
|
|
222222/20\/222222\ 0.0501338
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00374687 -0.00624258 0.95441170
|
|
Singles 0.07424042 -0.18302183 -0.39630286
|
|
Pairs 0.16836255 -0.70475960 -1.52603783
|
|
Total 1.24634983 -0.89402402 -0.96792899
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.64776711
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.23861492
|
|
One electron energy -768.95801329
|
|
Two electron energy 296.09077696
|
|
Virial quotient -1.00143247
|
|
Correlation energy -0.96792899
|
|
!RSPT2 STATE 1.4 Energy -263.615696102546
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.50806396
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.29128520
|
|
|
|
!RSPT expec <1.4|H|1.4> -263.436970528492
|
|
|
|
Correlation energy -0.98362353
|
|
!RSPT3 STATE 1.4 Energy -263.631390641452
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2146.89 409.94 422.99 413.18 410.31 429.37 12.53 48.42 0.01
|
|
REAL TIME * 2177.68 SEC
|
|
DISK USED * 9.51 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 4 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 176 conf 280 CSFs
|
|
N elec internal: 20399 conf 46691 CSFs
|
|
N-1 el internal: 33431 conf 144102 CSFs
|
|
N-2 el internal: 18023 conf 141652 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 8 ( 1 4 1 2 )
|
|
Number of external orbitals: 344 ( 125 67 101 51 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 13
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.60753812
|
|
1 -262.64776711
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01
|
|
Number of N-2 electron functions: 324
|
|
Number of N-1 electron functions: 144102
|
|
|
|
Number of internal configurations: 11348
|
|
Number of singly external configurations: 12179238
|
|
Number of doubly external configurations: 4851392
|
|
Total number of contracted configurations: 17041978
|
|
Total number of uncontracted configurations: 2223117282
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.36D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.25154022
|
|
Core energy: -322.06092958
|
|
Zeroth-order valence energy: -13.67974324
|
|
Zeroth-order total energy: -126.48913260
|
|
First-order energy: -136.11840552
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 723851 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 2 1.07518349 -0.02255505 -262.63009317 -0.02255505 -0.89249810 0.75D-01 0.17D+00 5.68
|
|
2 1 2 1.24855836 -0.97032451 -263.57786263 -0.94776946 0.00116430 0.15D-03 0.99D-04 25.73
|
|
3 1 2 1.24774676 -0.97066759 -263.57820572 -0.00034308 -0.00042390 0.12D-05 0.20D-06 45.80
|
|
4 1 2 1.24782113 -0.97069252 -263.57823064 -0.00002493 0.00000459 0.78D-08 0.30D-08 65.86
|
|
5 1 2 1.24782053 -0.97069236 -263.57823048 0.00000016 -0.00000211 0.11D-09 0.16D-10 85.92
|
|
6 1 2 1.24782086 -0.97069246 -263.57823058 -0.00000010 0.00000003 0.13D-11 0.30D-12 105.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.24782086 -0.89634620 -263.50388432
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00686626 0.00423473
|
|
Space S -0.18086045 0.07431874
|
|
Space P -0.70861949 0.16926739
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.9%
|
|
S 6.7% 5.1%
|
|
P 0.1% 81.6% 0.8%
|
|
|
|
Initialization: 0.6%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 105.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00423473 gnorms= 0.07431874 gnormp= 0.16926739 gnorm= 1.24782086
|
|
ecorri= -0.00686626 ecorrs= -0.18086045 ecorrp= -0.70861949 ecorr= -0.97069246
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/2200222222\ 0.8221847
|
|
222222222/02222/\\ 0.2678699
|
|
222222222/02222\20 -0.2606228
|
|
2222222220/2222/\\ -0.1579905
|
|
2222222220/2222\20 -0.1485618
|
|
222222/220022222\2 0.1431083
|
|
222222/\2/0222222\ -0.1252186
|
|
222222/2020222222\ -0.1046456
|
|
222222/2\0/222222\ -0.0968113
|
|
2222222/2002222\22 0.0855579
|
|
22222222/202222\20 -0.0745820
|
|
222222//\/\222222\ 0.0606096
|
|
222222222/02222\/\ 0.0567581
|
|
222222/2/0\222222\ -0.0563869
|
|
22222222//\2222/\\ 0.0533267
|
|
222222/\//\222222\ -0.0516884
|
|
22222222/\/2222\20 0.0516190
|
|
222222/222022222\0 -0.0510719
|
|
222222/2\/022222\2 -0.0503559
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00423473 -0.00686626 0.95582088
|
|
Singles 0.07431874 -0.18086043 -0.39172335
|
|
Pairs 0.16926739 -0.70861948 -1.53478999
|
|
Total 1.24782086 -0.89634617 -0.97069246
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.60753812
|
|
Nuclear energy 209.25154022
|
|
Kinetic energy 263.25737050
|
|
One electron energy -769.02110568
|
|
Two electron energy 296.19133488
|
|
Virial quotient -1.00121881
|
|
Correlation energy -0.97069246
|
|
!RSPT2 STATE 2.4 Energy -263.578230578854
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.23107432
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.58729387
|
|
|
|
!RSPT expec <2.4|H|2.4> -263.397809437297
|
|
|
|
Correlation energy -0.98611702
|
|
!RSPT3 STATE 2.4 Energy -263.593655142041
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 2560.44 413.55 409.94 422.99 413.18 410.31 429.37 12.53 48.42 0.01
|
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REAL TIME * 2595.36 SEC
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DISK USED * 9.51 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -263.593655142041
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
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-263.59365514 -263.63139064 -263.81991101 -263.59591370 -263.63264993 -263.82024091 -262.60753812
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**********************************************************************************************************************************
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Molpro calculation terminated
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