1708 lines
72 KiB
Plaintext
1708 lines
72 KiB
Plaintext
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Working directory : /state/partition1/1195651/molpro.z2Ms9b3z3T/
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Global scratch directory : /state/partition1/1195651/molpro.z2Ms9b3z3T/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195651/molpro.z2Ms9b3z3T/
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id : irsamc
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Nodes nprocs
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compute-14-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.01 sec
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***,pyrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag, and triplet 1B1u,2B1u calculation adding
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memory,2000,m
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file,2,pyrazine_sa3cas9_avtz_3b1u.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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N -0.00000000 0.00000000 -2.66620111
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N 0.00000000 0.00000000 2.66620111
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C -0.00000000 2.13188686 -1.31510863
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C -0.00000000 -2.13188686 -1.31510863
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C 0.00000000 2.13188686 1.31510863
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C 0.00000000 -2.13188686 1.31510863
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H -0.00000000 3.88751412 -2.35234226
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H -0.00000000 -3.88751412 -2.35234226
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H 0.00000000 3.88751412 2.35234226
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H -0.00000000 -3.88751412 2.35234226}
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BASIS=AVTZ
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INT
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{MULTI
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occ,6,4,4,1,5,2,3,2
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closed,6,0,4,0,5,0,3,0
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wf,42,1,0
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wf,42,5,2
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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,42,5,2}
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{RS3,shift=0.3
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wf,42,5,2
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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,42,5,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,5,2
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 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 * pyrazine, CASPT3(6,9)/aug-cc-pVTZ 1Ag, and triplet 1B1u,2B1u calculati
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64 bit serial version DATE: 19-Jan-22 TIME: 11:46:04
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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 pyrazine_sa3cas9_avtz_3b1u.wfu assigned. Implementation=df Size= 19.77 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(2:3) = 0.00000000 0.00000000
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.40000000
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_EHOMO = -0.35778326
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_LUMO = 2.20000000
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_ELUMO = 0.09274428
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_ENERGY(1:3) = -262.85777798 -262.71142476 -262.66855757
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 209.08204438
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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 = 13-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRAZINE/molpro.xml
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_PGROUP = D2h
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_TIME = 14:26:26
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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) = -0.00000000 -0.00000000 -0.00000000
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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) = 0.00000000 0.00000000 0.00000000
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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 -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 9 19.77 500 610 700 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 * 0.12 0.01
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REAL TIME * 0.19 SEC
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DISK USED * 31.26 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 N S aug-cc-pVTZ selected for orbital group 1
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Library entry N P aug-cc-pVTZ selected for orbital group 1
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Library entry N D aug-cc-pVTZ selected for orbital group 1
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Library entry N F aug-cc-pVTZ selected for orbital group 1
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Library entry C S aug-cc-pVTZ selected for orbital group 2
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Library entry C P aug-cc-pVTZ selected for orbital group 2
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Library entry C D aug-cc-pVTZ selected for orbital group 2
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Library entry C 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 D2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 N 7.00 0.000000000 0.000000000 -2.666201110
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2 N 7.00 0.000000000 0.000000000 2.666201110
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3 C 6.00 0.000000000 2.131886860 -1.315108630
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4 C 6.00 0.000000000 -2.131886860 -1.315108630
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5 C 6.00 0.000000000 2.131886860 1.315108630
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6 C 6.00 0.000000000 -2.131886860 1.315108630
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7 H 1.00 0.000000000 3.887514120 -2.352342260
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8 H 1.00 0.000000000 -3.887514120 -2.352342260
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9 H 1.00 0.000000000 3.887514120 2.352342260
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10 H 1.00 0.000000000 -3.887514120 2.352342260
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Bond lengths in Bohr (Angstrom)
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1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260
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( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034)
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3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239
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( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957)
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Bond angles
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1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219
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2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219
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3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970
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5-3-7 120.57481266 6-4-8 120.57481266
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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 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au )
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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: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au )
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NUCLEAR REPULSION ENERGY 209.08204438
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Eigenvalues of metric
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1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02
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2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01
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3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02
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4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01
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5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03
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6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01
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7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03
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8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-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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2132.017 MB (compressed) written to integral file ( 64.7%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.25 SEC, REAL TIME: 15.77 SEC
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SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.29 SEC, REAL TIME: 5.38 SEC
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FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 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 1556.10 500 700 610 900 950 970 1001 129 960 1100
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VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
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1400 1410 1200 1210 1080 1600 1650 1300 1700
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER
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2 9 19.77 500 610 700 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 * 43.81 43.69 0.01
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REAL TIME * 49.29 SEC
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DISK USED * 5.34 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: 18 ( 6 0 4 0 5 0 3 0 )
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Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
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Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 672 (1800 determinants, 7056 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=5
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Number of states: 2
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Number of CSFs: 858 (1140 determinants, 4536 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: 1291 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 263 active/virtual )
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Total number of variables: 5371
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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 10 41 0 -262.74592011 -262.74592011 -0.00000000 0.00003216 0.00000001 0.00000003 0.19E-04 3.14
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.23E-07)
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Final energy: -262.74592011
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 1 1 s 0.99868
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2.1 2.00000 0.00000 3 1 s 1.00050
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3.1 2.00000 0.00000 1 2 s 0.64738 3 2 s 0.60693
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4.1 2.00000 0.00000 1 2 s -0.51142 3 2 s 0.58819 3 1 py 0.34108 3 1 pz 0.48097
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7 1 s 0.32382
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5.1 2.00000 0.00000 1 1 pz 0.35633 3 1 py -0.47098 3 1 pz 0.47254 7 1 s -0.59203
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7 3 s 0.27203
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6.1 2.00000 0.00000 1 2 s -0.26914 1 1 pz 0.71832 3 1 pz -0.63716 7 1 s 0.40630
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1.2 1.00000 0.00000 1 1 px 0.48823 3 1 px 0.63717
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2.2 1.00000 0.00000 1 1 px 0.85181 3 1 px -0.57264
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3.2 1.00000 0.00000 1 1 px 0.44297 1 3 px -0.41327 3 1 px 1.00416 3 3 px -0.60699
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4.2 1.00000 0.00000 1 1 px -0.97318 1 3 px 0.81496 1 4 px 0.31118 3 1 px 0.52427
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3 3 px -0.45421 3 3 d1+ -0.28889
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1.3 2.00000 0.00000 3 1 s 1.00097
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2.3 2.00000 0.00000 1 1 py 0.28071 3 2 s 0.90892 7 1 s 0.32580
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3.3 2.00000 0.00000 1 1 py -0.59646 3 1 py 0.42388 3 1 pz 0.70805
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4.3 2.00000 0.00000 3 4 s 0.32352 3 1 py 0.59792 3 1 pz -0.54567 7 1 s 0.73024
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7 3 s -0.42312
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1.4 1.00000 0.00000 3 1 px 0.88683
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1.5 2.00000 0.00000 1 1 s 0.99929
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2.5 2.00000 0.00000 3 1 s 1.00054
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3.5 2.00000 0.00000 1 2 s 0.78929 3 2 s 0.45129 7 3 s -0.28906
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4.5 2.00000 0.00000 3 2 s 0.44687 3 4 s 0.32571 3 1 py 0.52902 7 1 s 0.81519
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7 3 s -0.32920
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5.5 2.00000 0.00000 1 2 s -0.36363 1 5 s -0.58828 1 1 pz 0.81866 3 2 s 0.34756
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3 5 s 0.70088
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1.6 1.00000 0.00000 1 1 px 0.73891 3 1 px 0.47171
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2.6 1.00000 0.00000 1 1 px -0.76718 3 1 px 1.06717
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1.7 2.00000 0.00000 3 1 s 1.00026
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2.7 2.00000 0.00000 1 1 py 0.49770 1 3 py -0.29673 3 2 s 0.72059 3 5 s 0.28478
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3 1 pz -0.35906 7 1 s 0.42581 7 3 s -0.53731
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3.7 2.00000 0.00000 1 1 py -0.50655 3 5 s 0.28960 3 1 py 0.69318 7 1 s 0.74948
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7 3 s -0.27221
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1.8 1.00000 0.00000 3 1 px 1.03630
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2.8 1.00000 0.00000 3 1 px -1.12641 3 3 px 1.02952 3 4 px 1.03959 3 2 d1+ -0.28304
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3 3 d1+ -0.31137
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CI Coefficients of symmetry 1
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=============================
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2000 2 20 00 0.93493140
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2200 2 00 00 -0.15600411
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2000 0 20 20 -0.14419371
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2b00 a b0 a0 0.09096419
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|
2a00 b a0 b0 0.09096419
|
|
2b00 a a0 b0 -0.07868298
|
|
2a00 b b0 a0 -0.07868298
|
|
ab00 2 ba 00 -0.07049390
|
|
ba00 2 ab 00 -0.07049390
|
|
b000 a 2b a0 0.06107563
|
|
a000 b 2a b0 0.06107563
|
|
bb00 2 aa 00 0.05213234
|
|
aa00 2 bb 00 0.05213234
|
|
2200 0 20 00 -0.05144447
|
|
|
|
Energy: -262.85777799
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
2000 a 20 a0 0.73327481 -0.55683340
|
|
2a00 2 a0 00 0.57231035 0.72220953
|
|
a000 2 2a 00 0.18709157 0.04432508
|
|
aa00 b 20 a0 -0.01809301 0.17303403
|
|
2000 a aa b0 0.01536541 -0.13277983
|
|
2200 a 00 a0 -0.13131651 0.04680111
|
|
a200 2 a0 00 0.03640302 0.12281301
|
|
ab00 a 20 a0 0.07370713 -0.11880476
|
|
2a00 2 0a 00 -0.04373831 -0.11877860
|
|
2a00 0 a0 20 -0.11125719 -0.06374375
|
|
2000 a ba a0 -0.07245979 0.10639356
|
|
ba00 a 20 a0 0.00622632 -0.08703755
|
|
ba00 a ab a0 -0.07751404 -0.00493572
|
|
ab00 a ba a0 -0.07579773 0.05719482
|
|
2000 a ab a0 0.00077114 0.06356304
|
|
a200 2 0a 00 -0.06203133 -0.04530375
|
|
aa00 a 20 b0 -0.06184044 0.03280828
|
|
a000 0 2a 20 -0.06134705 -0.00856014
|
|
2a00 0 2a 00 0.05891830 0.04927023
|
|
2000 b aa a0 0.05632324 -0.03717677
|
|
aa00 b aa b0 -0.05615999 -0.03560972
|
|
0200 a 20 a0 -0.04728684 0.05277673
|
|
|
|
Energy: -262.71142475 -262.66855758
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -262.857777988571
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.65404610
|
|
One electron energy -769.51022087
|
|
Two electron energy 297.57039850
|
|
Virial ratio 2.00077567
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -262.711424750125
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.99250844
|
|
One electron energy -769.14582447
|
|
Two electron energy 297.35235534
|
|
Virial ratio 1.99893121
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 2.5
|
|
=====================
|
|
!MCSCF STATE 2.5 Energy -262.668557578158
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 262.94097977
|
|
One electron energy -768.93924881
|
|
Two electron energy 297.18864686
|
|
Virial ratio 1.99896394
|
|
|
|
!MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58282 1 1 s 0.99868
|
|
2.1 2.00000 -11.26955 3 1 s 1.00050
|
|
3.1 2.00000 -1.30547 1 2 s 0.64738 3 2 s 0.60693
|
|
4.1 2.00000 -0.89924 1 2 s -0.51142 3 2 s 0.58819 3 1 py 0.34108 3 1 pz 0.48097
|
|
7 1 s 0.32382
|
|
5.1 2.00000 -0.72509 1 1 pz 0.35633 3 1 py -0.47098 3 1 pz 0.47254 7 1 s -0.59203
|
|
7 3 s 0.27203
|
|
6.1 2.00000 -0.40968 1 2 s -0.26914 1 1 pz 0.71832 3 1 pz -0.63716 7 1 s 0.40630
|
|
1.2 1.91643 -0.54765 1 1 px 0.49713 3 1 px 0.61693
|
|
2.2 0.39809 0.03764 1 1 px 0.70398 3 1 px -0.48975
|
|
3.2 0.00477 0.50625 3 1 px 1.13265 3 3 px -0.69364
|
|
4.2 0.00974 0.79421 1 1 px -1.15652 1 3 px 0.87539 1 4 px 0.30506 3 1 px 0.33726
|
|
3 3 px -0.28283
|
|
1.3 2.00000 -11.26958 3 1 s 1.00097
|
|
2.3 2.00000 -1.04784 1 1 py 0.28071 3 2 s 0.90892 7 1 s 0.32580
|
|
3.3 2.00000 -0.70036 1 1 py -0.59646 3 1 py 0.42388 3 1 pz 0.70805
|
|
4.3 2.00000 -0.60575 3 4 s 0.32352 3 1 py 0.59792 3 1 pz -0.54567 7 1 s 0.73024
|
|
7 3 s -0.42312
|
|
1.4 1.59974 -0.31461 3 1 px 0.88683
|
|
1.5 2.00000 -15.58283 1 1 s 0.99929
|
|
2.5 2.00000 -11.26836 3 1 s 1.00054
|
|
3.5 2.00000 -1.21734 1 2 s 0.78929 3 2 s 0.45129 7 3 s -0.28906
|
|
4.5 2.00000 -0.67321 3 2 s 0.44687 3 4 s 0.32571 3 1 py 0.52902 7 1 s 0.81519
|
|
7 3 s -0.32920
|
|
5.5 2.00000 -0.49988 1 2 s -0.36363 1 5 s -0.58828 1 1 pz 0.81866 3 2 s 0.34756
|
|
3 5 s 0.70088
|
|
1.6 1.60329 -0.38592 1 1 px 0.73247 3 1 px 0.48061
|
|
2.6 0.07262 0.36122 1 1 px -0.77333 3 1 px 1.06319
|
|
1.7 2.00000 -11.26837 3 1 s 1.00026
|
|
2.7 2.00000 -0.88592 1 1 py 0.49770 1 3 py -0.29673 3 2 s 0.72059 3 5 s 0.28478
|
|
3 1 pz -0.35906 7 1 s 0.42581 7 3 s -0.53731
|
|
3.7 2.00000 -0.54662 1 1 py -0.50655 3 5 s 0.28960 3 1 py 0.69318 7 1 s 0.74948
|
|
7 3 s -0.27221
|
|
1.8 0.38256 0.07297 3 1 px 0.83850 3 3 px 0.36950 3 4 px 0.36093
|
|
2.8 0.01278 0.59121 3 1 px -1.28048 3 3 px 0.98238 3 4 px 0.99400 3 2 d1+ -0.27444
|
|
3 3 d1+ -0.30975
|
|
|
|
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
|
|
=============================
|
|
|
|
2000 2 20 00 0.93535617
|
|
2200 2 00 00 -0.14788232
|
|
2000 0 20 20 -0.13468888
|
|
2a00 b a0 b0 0.08539386
|
|
2b00 a b0 a0 0.08539386
|
|
2b00 a a0 b0 -0.07623080
|
|
2a00 b b0 a0 -0.07623080
|
|
ab00 2 ba 00 -0.06785350
|
|
ba00 2 ab 00 -0.06785350
|
|
b000 a 2b a0 0.05860689
|
|
a000 b 2a b0 0.05860689
|
|
2200 0 20 00 -0.05183187
|
|
|
|
Energy: -262.85777799
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
2000 a 20 a0 0.72678542 -0.55599875
|
|
2a00 2 a0 00 0.56554691 0.71664765
|
|
a000 2 2a 00 0.18687920 0.04490013
|
|
aa00 b 20 a0 -0.01804713 0.16863170
|
|
a200 2 a0 00 0.04530211 0.13140074
|
|
2000 a aa b0 0.01495929 -0.12974624
|
|
2a00 2 0a 00 -0.04771692 -0.12319526
|
|
2200 a 00 a0 -0.12313493 0.04462347
|
|
2000 a 20 0a -0.10893493 0.05513628
|
|
2a00 0 a0 20 -0.10309334 -0.05809571
|
|
ab00 a 20 a0 0.05596713 -0.10213124
|
|
2000 a ba a0 -0.06703679 0.10092553
|
|
ba00 a 20 a0 0.02076364 -0.09578869
|
|
ba00 a ab a0 -0.07409489 -0.00190800
|
|
ab00 a ba a0 -0.06988448 0.05144130
|
|
200a 2 a0 00 -0.06945213 -0.06594941
|
|
2000 a ab a0 -0.00394927 0.06575333
|
|
a200 2 0a 00 -0.06010038 -0.04692279
|
|
2a00 0 2a 00 0.05954908 0.04863955
|
|
aa00 a 20 b0 -0.05868364 0.02928823
|
|
a000 0 2a 20 -0.05748974 -0.00808119
|
|
2000 b aa a0 0.05602678 -0.03693262
|
|
aa00 b aa b0 -0.05295913 -0.03370915
|
|
0200 a 20 a0 -0.04479501 0.05007898
|
|
|
|
Energy: -262.71142475 -262.66855758
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 49.31 5.50 43.69 0.01
|
|
REAL TIME * 55.40 SEC
|
|
DISK USED * 5.34 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.01 sec, npass= 1 Memory used: 4.18 MW
|
|
|
|
|
|
Number of p-space configurations: 4
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.85777799
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 31375670
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 34821061
|
|
Total number of uncontracted configurations: 2734083070
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.99D-02 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -21.43033266
|
|
Zeroth-order total energy: -134.32259852
|
|
First-order energy: -128.53517947
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.48 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07327383 -0.02198215 -262.87976014 -0.02198215 -0.86680720 0.73D-01 0.16D+00 82.40
|
|
2 1 1 1.23323979 -0.93720726 -263.79498524 -0.91522511 0.00203156 0.13D-03 0.28D-03 121.45
|
|
3 1 1 1.23237628 -0.93813666 -263.79591465 -0.00092941 -0.00091081 0.67D-05 0.17D-05 160.31
|
|
4 1 1 1.23248910 -0.93819158 -263.79596957 -0.00005492 0.00004580 0.56D-07 0.15D-06 199.00
|
|
5 1 1 1.23248886 -0.93819205 -263.79597003 -0.00000047 -0.00001724 0.59D-08 0.17D-08 237.70
|
|
6 1 1 1.23249076 -0.93819263 -263.79597062 -0.00000059 0.00000108 0.80D-10 0.19D-09 276.32
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.23249076 -0.86844541 -263.72622340
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00668001 0.00297530
|
|
Space S -0.18956169 0.07193914
|
|
Space P -0.67220371 0.15757632
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 24.7%
|
|
S 17.3% 10.8%
|
|
P 0.1% 41.0% 0.1%
|
|
|
|
Initialization: 3.3%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 276.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00297530 gnorms= 0.07193914 gnormp= 0.15757632 gnorm= 1.23249076
|
|
ecorri= -0.00668001 ecorrs= -0.18956169 ecorrp= -0.67220371 ecorr= -0.93819263
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220002222222202200 0.9353562
|
|
22222/00222\222/022\0 0.1616250
|
|
222222002222222002200 -0.1478819
|
|
222220002220222202220 -0.1346888
|
|
2222/000222\2222/22\0 0.0972454
|
|
2222//002222222\\2200 0.0864692
|
|
2222/\002222222/\2200 0.0857839
|
|
22222/0\2222222002200 0.0574826
|
|
2222200022202222022/\ 0.0571158
|
|
222222002220222202200 -0.0518318
|
|
|
|
|
|
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 0.00297530 -0.00668001 0.92375903
|
|
Singles 0.07193914 -0.18956157 -0.40957168
|
|
Pairs 0.15757632 -0.67220327 -1.45237998
|
|
Total 1.23249076 -0.86844485 -0.93819263
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85777799
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.16861154
|
|
One electron energy -768.93927334
|
|
Two electron energy 296.06125834
|
|
Virial quotient -1.00238387
|
|
Correlation energy -0.93819263
|
|
!RSPT2 STATE 1.1 Energy -263.795970622860
|
|
|
|
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> -263.634187639570
|
|
|
|
Correlation energy -0.95691751
|
|
!RSPT3 STATE 1.1 Energy -263.814695495580
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 5640.84 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 5661.24 SEC
|
|
DISK USED * 5.34 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: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.71142475
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 58405251
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 62019904
|
|
Total number of uncontracted configurations: 5270847526
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -20.95426454
|
|
Zeroth-order total energy: -133.84653040
|
|
First-order energy: -128.86489435
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.00 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.07270413 -0.02181124 -262.73323599 -0.02181124 -0.85966448 0.73D-01 0.16D+00 146.18
|
|
2 1 1 1.23494421 -0.93079071 -263.64221546 -0.90897947 0.00165897 0.15D-03 0.35D-03 212.48
|
|
3 1 1 1.23447007 -0.93201446 -263.64343921 -0.00122375 -0.00107034 0.11D-04 0.25D-05 278.44
|
|
4 1 1 1.23459818 -0.93208275 -263.64350750 -0.00006829 0.00005149 0.10D-06 0.35D-06 344.10
|
|
5 1 1 1.23460299 -0.93208517 -263.64350992 -0.00000243 -0.00002515 0.20D-07 0.38D-08 409.75
|
|
6 1 1 1.23460569 -0.93208603 -263.64351078 -0.00000085 0.00000145 0.26D-09 0.91D-09 475.02
|
|
7 1 1 1.23460617 -0.93208617 -263.64351092 -0.00000014 -0.00000085 0.72D-10 0.15D-10 540.24
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.23460617 -0.86170432 -263.57312907
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00628644 0.00293243
|
|
Space S -0.17975910 0.07166345
|
|
Space P -0.67565878 0.16001028
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 23.8%
|
|
S 16.9% 22.6%
|
|
P 0.1% 32.5% 0.1%
|
|
|
|
Initialization: 1.7%
|
|
Other: 2.3%
|
|
|
|
Total CPU: 540.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00293243 gnorms= 0.07166345 gnormp= 0.16001028 gnorm= 1.23460617
|
|
ecorri= -0.00628644 ecorrs= -0.17975910 ecorrp= -0.67565878 ecorr= -0.93208617
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222000222/2222022/0 0.7267835
|
|
22222/002222222/02200 0.5655494
|
|
2222/00022222222/2200 0.1868794
|
|
22222200222/2220022/0 -0.1231353
|
|
22222000222/22220220/ -0.1089350
|
|
22222/002220222/02220 -0.1030935
|
|
22222000222/222\/22/0 -0.0870183
|
|
2222//00222\222//22\0 -0.0718011
|
|
2222200/2222222/02200 -0.0694527
|
|
2222//00222/2222022\0 -0.0677618
|
|
2222/\00222/222/\22/0 0.0672156
|
|
2222//00222/222\\22/0 0.0613345
|
|
2222/20022222220/2200 -0.0601007
|
|
22222/0022202222/2200 0.0595495
|
|
2222/00022202222/2220 -0.0574898
|
|
2222//00222\222\/22/0 0.0529010
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00293243 -0.00628644 0.91848642
|
|
Singles 0.07166345 -0.17975911 -0.38888276
|
|
Pairs 0.16001028 -0.67565881 -1.46168983
|
|
Total 1.23460617 -0.86170436 -0.93208617
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.71142475
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.56158913
|
|
One electron energy -768.73914111
|
|
Two electron energy 296.01358582
|
|
Virial quotient -1.00031083
|
|
Correlation energy -0.93208617
|
|
!RSPT2 STATE 1.5 Energy -263.643510919547
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -263.477519055147
|
|
|
|
Correlation energy -0.94582486
|
|
!RSPT3 STATE 1.5 Energy -263.657249605259
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 13642.93 8002.09 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 13691.08 SEC
|
|
DISK USED * 5.34 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.66855758
|
|
1 -262.71142475
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 58405251
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 62019904
|
|
Total number of uncontracted configurations: 5270847526
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -21.04324490
|
|
Zeroth-order total energy: -133.93551076
|
|
First-order energy: -128.73304682
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.02 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.07954433 -0.02386330 -262.69242088 -0.02386330 -0.87074664 0.80D-01 0.16D+00 316.05
|
|
2 1 2 1.24220515 -0.94508237 -263.61363995 -0.92121907 0.00134959 0.14D-03 0.38D-03 382.56
|
|
3 1 2 1.24222574 -0.94650101 -263.61505859 -0.00141864 -0.00111990 0.12D-04 0.24D-05 448.39
|
|
4 1 2 1.24235507 -0.94657161 -263.61512918 -0.00007059 0.00004554 0.99D-07 0.41D-06 513.97
|
|
5 1 2 1.24236566 -0.94657589 -263.61513347 -0.00000428 -0.00002711 0.25D-07 0.36D-08 579.63
|
|
6 1 2 1.24236853 -0.94657681 -263.61513439 -0.00000092 0.00000122 0.23D-09 0.13D-08 644.90
|
|
7 1 2 1.24236936 -0.94657706 -263.61513463 -0.00000025 -0.00000098 0.11D-09 0.13D-10 710.34
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.24236936 -0.87386625 -263.54242383
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00626208 0.00293177
|
|
Space S -0.19093246 0.07878161
|
|
Space P -0.67667170 0.16065598
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 42.0%
|
|
S 12.8% 17.2%
|
|
P 0.0% 24.8% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 710.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00293177 gnorms= 0.07878161 gnormp= 0.16065598 gnorm= 1.24236936
|
|
ecorri= -0.00626208 ecorrs= -0.19093246 ecorrp= -0.67667170 ecorr= -0.94657706
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/002222222/02200 0.7166477
|
|
22222000222/2222022/0 -0.5559988
|
|
2222//00222\2222022/0 0.2184874
|
|
22222000222/222//22\0 -0.1498177
|
|
2222/2002222222/02200 0.1314014
|
|
22222/0022222220/2200 -0.1231962
|
|
22222000222/222\/22/0 0.0974795
|
|
2222200/2222222/02200 -0.0659495
|
|
2222//00222/222\\22/0 -0.0612082
|
|
22222/002220222/02220 -0.0580958
|
|
22222000222/22220220/ 0.0551365
|
|
2222//00222\222//22\0 -0.0520918
|
|
22220200222/2222022/0 0.0500779
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00293177 -0.00626208 0.93301083
|
|
Singles 0.07878161 -0.19093246 -0.41363832
|
|
Pairs 0.16065598 -0.67667173 -1.46594956
|
|
Total 1.24236936 -0.87386627 -0.94657706
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66855758
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.52853880
|
|
One electron energy -768.56369488
|
|
Two electron energy 295.86651587
|
|
Virial quotient -1.00032860
|
|
Correlation energy -0.94657706
|
|
!RSPT2 STATE 2.5 Energy -263.615134634242
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -263.437465405771
|
|
|
|
Correlation energy -0.95526763
|
|
!RSPT3 STATE 2.5 Energy -263.623825205774
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 21897.08 8254.15 8002.09 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 21984.70 SEC
|
|
DISK USED * 5.34 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: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 426 conf 672 CSFs
|
|
N elec internal: 255948 conf 986832 CSFs
|
|
N-1 el internal: 172722 conf 1022586 CSFs
|
|
N-2 el internal: 44034 conf 347394 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
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 -262.85777799
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1022586
|
|
|
|
Number of internal configurations: 229180
|
|
Number of singly external configurations: 31375670
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 34821061
|
|
Total number of uncontracted configurations: 2734083070
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.99D-02 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -14.05421577
|
|
Zeroth-order total energy: -126.94648163
|
|
First-order energy: -135.91129636
|
|
|
|
Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.69 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.06949970 -0.02084991 -262.87862790 -0.02084991 -0.86172119 0.69D-01 0.16D+00 81.43
|
|
2 1 1 1.22862516 -0.93072621 -263.78850420 -0.90987630 0.00198720 0.12D-03 0.26D-03 120.59
|
|
3 1 1 1.22776447 -0.93161372 -263.78939171 -0.00088751 -0.00087660 0.61D-05 0.16D-05 159.56
|
|
4 1 1 1.22787291 -0.93166605 -263.78944403 -0.00005233 0.00004374 0.50D-07 0.14D-06 198.55
|
|
5 1 1 1.22787202 -0.93166627 -263.78944426 -0.00000022 -0.00001611 0.49D-08 0.14D-08 237.58
|
|
6 1 1 1.22787383 -0.93166683 -263.78944482 -0.00000056 0.00000100 0.64D-10 0.15D-09 276.56
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22787383 -0.86330468 -263.72108267
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00652296 0.00280676
|
|
Space S -0.18571845 0.06824643
|
|
Space P -0.67106327 0.15682065
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 25.1%
|
|
S 17.6% 10.9%
|
|
P 0.1% 41.1% 0.1%
|
|
|
|
Initialization: 2.5%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 276.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00280676 gnorms= 0.06824643 gnormp= 0.15682065 gnorm= 1.22787383
|
|
ecorri= -0.00652296 ecorrs= -0.18571845 ecorrp= -0.67106327 ecorr= -0.93166683
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222220002222222202200 0.9353562
|
|
22222/00222\222/022\0 0.1616250
|
|
222222002222222002200 -0.1478819
|
|
222220002220222202220 -0.1346888
|
|
2222/000222\2222/22\0 0.0972454
|
|
2222//002222222\\2200 0.0864692
|
|
2222/\002222222/\2200 0.0857839
|
|
22222/0\2222222002200 0.0574826
|
|
2222200022202222022/\ 0.0571158
|
|
222222002220222202200 -0.0518318
|
|
|
|
|
|
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 0.00280676 -0.00652296 0.91758729
|
|
Singles 0.06824643 -0.18571833 -0.40084959
|
|
Pairs 0.15682065 -0.67106287 -1.44840453
|
|
Total 1.22787383 -0.86330417 -0.93166683
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.85777799
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.17102346
|
|
One electron energy -768.96254803
|
|
Two electron energy 296.09105884
|
|
Virial quotient -1.00234988
|
|
Correlation energy -0.93166683
|
|
!RSPT2 STATE 1.1 Energy -263.789444816831
|
|
|
|
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> -263.637238788268
|
|
|
|
Correlation energy -0.95707932
|
|
!RSPT3 STATE 1.1 Energy -263.814857309580
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 27556.13 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 27667.15 SEC
|
|
DISK USED * 5.34 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: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -262.71142475
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 58405251
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 62019904
|
|
Total number of uncontracted configurations: 5270847526
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.89D-02 FXMAX= 0.17D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -13.89123449
|
|
Zeroth-order total energy: -126.78350035
|
|
First-order energy: -135.92792440
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.37 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.06348741 -0.01904622 -262.73047097 -0.01904622 -0.84620174 0.63D-01 0.16D+00 148.46
|
|
2 1 1 1.22290144 -0.91374762 -263.62517237 -0.89470140 0.00159896 0.13D-03 0.29D-03 214.86
|
|
3 1 1 1.22239263 -0.91481506 -263.62623981 -0.00106744 -0.00094218 0.79D-05 0.19D-05 281.16
|
|
4 1 1 1.22251000 -0.91487386 -263.62629861 -0.00005880 0.00004342 0.65D-07 0.20D-06 346.81
|
|
5 1 1 1.22251017 -0.91487456 -263.62629931 -0.00000070 -0.00001941 0.85D-08 0.19D-08 412.72
|
|
6 1 1 1.22251243 -0.91487527 -263.62630002 -0.00000070 0.00000106 0.92D-10 0.29D-09 478.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22251243 -0.84812154 -263.55954629
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00593169 0.00256219
|
|
Space S -0.17051006 0.06252892
|
|
Space P -0.67167979 0.15742131
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 27.3%
|
|
S 16.3% 21.3%
|
|
P 0.1% 30.6% 0.1%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.2%
|
|
|
|
Total CPU: 478.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00256219 gnorms= 0.06252892 gnormp= 0.15742131 gnorm= 1.22251243
|
|
ecorri= -0.00593169 ecorrs= -0.17051006 ecorrp= -0.67167979 ecorr= -0.91487527
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222000222/2222022/0 0.7267835
|
|
22222/002222222/02200 0.5655494
|
|
2222/00022222222/2200 0.1868794
|
|
22222200222/2220022/0 -0.1231353
|
|
22222000222/22220220/ -0.1089350
|
|
22222/002220222/02220 -0.1030935
|
|
22222000222/222\/22/0 -0.0870183
|
|
2222//00222\222//22\0 -0.0718011
|
|
2222200/2222222/02200 -0.0694527
|
|
2222//00222/2222022\0 -0.0677618
|
|
2222/\00222/222/\22/0 0.0672156
|
|
2222//00222/222\\22/0 0.0613345
|
|
2222/20022222220/2200 -0.0601007
|
|
22222/0022202222/2200 0.0595495
|
|
2222/00022202222/2220 -0.0574898
|
|
2222//00222\222\/22/0 0.0529010
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00256219 -0.00593169 0.90207741
|
|
Singles 0.06252892 -0.17050992 -0.36786089
|
|
Pairs 0.15742131 -0.67167924 -1.44909178
|
|
Total 1.22251243 -0.84812085 -0.91487527
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.71142475
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.54763830
|
|
One electron energy -768.73400275
|
|
Two electron energy 296.02565835
|
|
Virial quotient -1.00029847
|
|
Correlation energy -0.91487527
|
|
!RSPT2 STATE 1.5 Energy -263.626300015712
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -263.483594989509
|
|
|
|
Correlation energy -0.94398746
|
|
!RSPT3 STATE 1.5 Energy -263.655412213759
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 35550.45 7994.31 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 35748.28 SEC
|
|
DISK USED * 5.34 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: 5 Triplet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 382 conf 858 CSFs
|
|
N elec internal: 246402 conf 1711980 CSFs
|
|
N-1 el internal: 162024 conf 1911222 CSFs
|
|
N-2 el internal: 40398 conf 669342 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: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 )
|
|
Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 )
|
|
Number of active orbitals: 9 ( 0 4 0 1 0 2 0 2 )
|
|
Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 )
|
|
|
|
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: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -262.66855758
|
|
1 -262.71142475
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-03
|
|
Number of N-2 electron functions: 441
|
|
Number of N-1 electron functions: 1911222
|
|
|
|
Number of internal configurations: 398442
|
|
Number of singly external configurations: 58405251
|
|
Number of doubly external configurations: 3216211
|
|
Total number of contracted configurations: 62019904
|
|
Total number of uncontracted configurations: 5270847526
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.11D-01 FXMAX= 0.36D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 209.08204438
|
|
Core energy: -321.97431024
|
|
Zeroth-order valence energy: -13.98955130
|
|
Zeroth-order total energy: -126.88181716
|
|
First-order energy: -135.78674042
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.26 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 5621046 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 1.06825519 -0.02047656 -262.68903414 -0.02047656 -0.85530468 0.68D-01 0.16D+00 320.03
|
|
2 1 2 1.22784325 -0.92531930 -263.59387688 -0.90484274 0.00132970 0.12D-03 0.31D-03 386.36
|
|
3 1 2 1.22779305 -0.92655698 -263.59511455 -0.00123768 -0.00097848 0.84D-05 0.18D-05 452.40
|
|
4 1 2 1.22791040 -0.92661683 -263.59517441 -0.00005985 0.00003856 0.62D-07 0.22D-06 518.42
|
|
5 1 2 1.22791384 -0.92661856 -263.59517614 -0.00000173 -0.00002054 0.99D-08 0.18D-08 584.50
|
|
6 1 2 1.22791617 -0.92661929 -263.59517687 -0.00000073 0.00000090 0.87D-10 0.37D-09 650.24
|
|
7 1 2 1.22791646 -0.92661937 -263.59517695 -0.00000008 -0.00000060 0.21D-10 0.35D-11 715.52
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22791646 -0.85824444 -263.52680201
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00589453 0.00254184
|
|
Space S -0.17988434 0.06750829
|
|
Space P -0.67246557 0.15786633
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 42.3%
|
|
S 12.9% 17.1%
|
|
P 0.0% 24.6% 0.1%
|
|
|
|
Initialization: 1.3%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 715.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00254184 gnorms= 0.06750829 gnormp= 0.15786633 gnorm= 1.22791646
|
|
ecorri= -0.00589453 ecorrs= -0.17988434 ecorrp= -0.67246557 ecorr= -0.92661937
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
22222/002222222/02200 0.7166477
|
|
22222000222/2222022/0 -0.5559988
|
|
2222//00222\2222022/0 0.2184874
|
|
22222000222/222//22\0 -0.1498177
|
|
2222/2002222222/02200 0.1314014
|
|
22222/0022222220/2200 -0.1231962
|
|
22222000222/222\/22/0 0.0974795
|
|
2222200/2222222/02200 -0.0659495
|
|
2222//00222/222\\22/0 -0.0612082
|
|
22222/002220222/02220 -0.0580958
|
|
22222000222/22220220/ 0.0551365
|
|
2222//00222\222//22\0 -0.0520918
|
|
22220200222/2222022/0 0.0500779
|
|
|
|
|
|
RESULTS FOR STATE 2.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00254184 -0.00589453 0.91389113
|
|
Singles 0.06750829 -0.17988434 -0.38843087
|
|
Pairs 0.15786633 -0.67246558 -1.45207963
|
|
Total 1.22791646 -0.85824445 -0.92661937
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -262.66855758
|
|
Nuclear energy 209.08204438
|
|
Kinetic energy 263.51307016
|
|
One electron energy -768.55911058
|
|
Two electron energy 295.88188925
|
|
Virial quotient -1.00031159
|
|
Correlation energy -0.92661937
|
|
!RSPT2 STATE 2.5 Energy -263.595176951338
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.5|H|2.5> -263.445029692708
|
|
|
|
Correlation energy -0.95344295
|
|
!RSPT3 STATE 2.5 Energy -263.622000529576
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1630.90 500 700 610 900 950 970 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 19.78 500 610 700 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 * 43852.93 8302.48 7994.31 5659.05 8254.15 8002.09 5591.52 5.50 43.69 0.01
|
|
REAL TIME * 44107.93 SEC
|
|
DISK USED * 5.34 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -263.622000529576
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-263.62200053 -263.65541221 -263.81485731 -263.62382521 -263.65724961 -263.81469550 -262.66855758
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|