1224 lines
52 KiB
Plaintext
1224 lines
52 KiB
Plaintext
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Working directory : /state/partition1/1198426/molpro.Oj0dQKJJ4f/
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Global scratch directory : /state/partition1/1198426/molpro.Oj0dQKJJ4f/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198426/molpro.Oj0dQKJJ4f/
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id : irsamc
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Nodes nprocs
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compute-1-4.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,1B1 calculation including sigma CC and si
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memory,2000,m
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file,2,isobut_sa2cas5_avtz_b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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12
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 2.70790758
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C 0.00000000 0.00000000 0.18431282
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C 0.00000000 2.39894572 -1.32482735
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C 0.00000000 -2.39894572 -1.32482735
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H 0.00000000 1.74848405 3.76691310
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H 0.00000000 -1.74848405 3.76691310
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H 0.00000000 4.05897160 -0.10582007
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H 0.00000000 -4.05897160 -0.10582007
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H 1.66026992 2.48337908 -2.55086178
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H -1.66026992 2.48337908 -2.55086178
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H 1.66026992 -2.48337908 -2.55086178
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H -1.66026992 -2.48337908 -2.55086178}
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BASIS=AVTZ
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INT
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{MULTI
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occ,10,3,5,1
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closed,7,1,5,1
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wf,32,1,0
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wf,32,2,0
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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,32,1,0}
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{RS3,shift=0.3
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wf,32,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,32,2,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.12 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 * isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,1B1 calculation including sigma
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64 bit serial version DATE: 07-Feb-22 TIME: 23:13:41
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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 isobut_sa2cas5_avtz_b1.wfu assigned. Implementation=df Size= 23.98 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 = 32.00000000
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_PROGRAM = NEVPT2
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.22180024
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_HOMO = 2.20000000
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_EHOMO = -0.34366237
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_LUMO = 3.20000000
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_ELUMO = 0.17847878
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_ENERGC = -156.61155739
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_ENERGY = -156.61706654
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 119.98701648
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 04-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/ISOBUTENE/molpro.xml
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_PGROUP = C2v
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_TIME = 22:08:32
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = 6.79556413 6.79556413
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = -1.42586686 -1.42586686
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_TRDMX = -0.38143949
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_TRDMY = -0.00000000
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_TRDMZ = -0.00000000
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Geometry written to block 1 of record 700
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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2 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.19 0.02
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REAL TIME * 0.45 SEC
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DISK USED * 35.48 MB
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**********************************************************************************************************************************
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SETTING GEOMTYP = XYZ
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ZUNIT=BOHR
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SETTING BASIS = AVTZ
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Using spherical harmonics
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Library entry C S aug-cc-pVTZ selected for orbital group 1
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Library entry C P aug-cc-pVTZ selected for orbital group 1
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Library entry C D aug-cc-pVTZ selected for orbital group 1
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Library entry C F aug-cc-pVTZ selected for orbital group 1
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Library entry H S aug-cc-pVTZ selected for orbital group 2
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Library entry H P aug-cc-pVTZ selected for orbital group 2
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Library entry H D aug-cc-pVTZ selected for orbital group 2
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group 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 2.707907580
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2 C 6.00 0.000000000 0.000000000 0.184312820
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3 C 6.00 0.000000000 2.398945720 -1.324827350
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4 C 6.00 0.000000000 -2.398945720 -1.324827350
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5 H 1.00 0.000000000 1.748484050 3.766913100
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6 H 1.00 0.000000000 -1.748484050 3.766913100
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7 H 1.00 0.000000000 4.058971600 -0.105820070
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8 H 1.00 0.000000000 -4.058971600 -0.105820070
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9 H 1.00 1.660269920 2.483379080 -2.550861780
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10 H 1.00 -1.660269920 2.483379080 -2.550861780
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11 H 1.00 1.660269920 -2.483379080 -2.550861780
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12 H 1.00 -1.660269920 -2.483379080 -2.550861780
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Bond lengths in Bohr (Angstrom)
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1-2 2.523594760 1-5 2.044184230 1-6 2.044184230 2-3 2.834156774 2-4 2.834156774
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( 1.335428837) ( 1.081735709) ( 1.081735709) ( 1.499771177) ( 1.499771177)
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3- 7 2.059530206 3- 9 2.065619913 3-10 2.065619913 4- 8 2.059530206 4-11 2.065619913
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( 1.089856450) ( 1.093078984) ( 1.093078984) ( 1.089856450) ( 1.093078984)
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4-12 2.065619913
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( 1.093078984)
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Bond angles
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1-2-3 122.17337201 1-2-4 122.17337201 2-1-5 121.20206038 2-1-6 121.20206038
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2- 3- 7 111.53566261 2- 3- 9 110.52709632 2- 3-10 110.52709632 2- 4- 8 111.53566261
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2- 4-11 110.52709632 2- 4-12 110.52709632 3- 2- 4 115.65325598 5- 1- 6 117.59587924
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7- 3- 9 108.56397418 7- 3-10 108.56397418 8- 4-11 108.56397418 8- 4-12 108.56397418
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9- 3-10 106.98201889 11- 4-12 106.98201889
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NUCLEAR CHARGE: 32
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NUMBER OF PRIMITIVE AOS: 484
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NUMBER OF SYMMETRY AOS: 432
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NUMBER OF CONTRACTIONS: 368 ( 123A1 + 75B1 + 107B2 + 63A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 4B1 + 8B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 119.98701648
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Eigenvalues of metric
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1 0.491E-05 0.100E-04 0.192E-04 0.400E-04 0.420E-04 0.696E-04 0.740E-04 0.157E-03
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2 0.774E-04 0.572E-03 0.656E-03 0.822E-03 0.107E-02 0.227E-02 0.295E-02 0.369E-02
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3 0.396E-05 0.103E-04 0.164E-04 0.210E-04 0.545E-04 0.105E-03 0.126E-03 0.276E-03
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4 0.568E-04 0.160E-03 0.531E-03 0.755E-03 0.164E-02 0.209E-02 0.301E-02 0.432E-02
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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3379.298 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 583527744. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999734 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 714480928. AND WROTE 575282145. INTEGRALS IN 1656 RECORDS. CPU TIME: 18.48 SEC, REAL TIME: 32.10 SEC
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SORT2 READ 575282145. AND WROTE 583527744. INTEGRALS IN 12891 RECORDS. CPU TIME: 21.93 SEC, REAL TIME: 28.00 SEC
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FILE SIZES: FILE 1: 3412.4 MBYTE, FILE 4: 6945.8 MBYTE, TOTAL: 10358.2 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 2796.77 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 82.26 82.06 0.02
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REAL TIME * 146.46 SEC
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DISK USED * 9.67 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 14 ( 7 1 5 1 )
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Number of active orbitals: 5 ( 3 2 0 0 )
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Number of external orbitals: 349 ( 113 72 102 62 )
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State symmetry 1
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 28 (52 determinants, 100 intermediate states)
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State symmetry 2
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Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 22 (48 determinants, 100 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1941 ( 23 closed/active, 1435 closed/virtual, 0 active/active, 483 active/virtual )
|
||
|
|
Total number of variables: 2041
|
||
|
|
|
||
|
|
Second-order MCSCF: L-BFGS accelerated
|
||
|
|
|
||
|
|
ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
|
||
|
|
1 6 4 0 -156.09351574 -156.09351574 -0.00000000 0.00000000 0.00000000 0.00000000 0.69E-08 9.06
|
||
|
|
|
||
|
|
CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09)
|
||
|
|
Final energy: -156.09351574
|
||
|
|
|
||
|
|
Molecular orbital coefficients:
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 0.00000 3 1 s -1.00135
|
||
|
|
2.1 2.00000 0.00000 2 1 s 0.99954
|
||
|
|
3.1 2.00000 0.00000 1 1 s 0.99955
|
||
|
|
4.1 2.00000 0.00000 2 2 s 0.40403 3 2 s 0.71968 7 1 s 0.25769 9 1 s 0.39944
|
||
|
|
5.1 2.00000 0.00000 1 2 s 0.67857 1 1 pz 0.34160 5 1 s 0.70239 5 3 s -0.30011
|
||
|
|
6.1 2.00000 0.00000 2 2 s -0.55344 2 1 pz 0.28485 3 1 py 0.52999 7 1 s 0.42098
|
||
|
|
7 3 s -0.25783 9 1 s 0.35345
|
||
|
|
7.1 2.00000 0.00000 3 1 pz 0.61301 7 1 s 0.62272 7 3 s -0.28163 9 1 s -0.52885
|
||
|
|
8.1 1.00000 0.00000 1 2 s -0.42708 1 1 pz 0.63157 2 2 s -0.43069 2 4 s 0.33325
|
||
|
|
2 1 pz -0.63360 2 3 pz 0.38739
|
||
|
|
9.1 1.00000 0.00000 1 5 s 0.52037 1 3 pz 0.53576 1 4 pz 0.47568 2 4 s 0.46158
|
||
|
|
2 5 s -0.26086 2 3 pz 0.55360 2 4 pz 0.31128 3 4 s 1.10228
|
||
|
|
3 5 s 1.53715 5 3 s -0.74825 5 4 s -1.20187 9 3 s -0.58247
|
||
|
|
9 4 s -0.48156
|
||
|
|
10.1 1.00000 0.00000 1 2 s -0.98090 1 5 s -0.48771 1 1 pz 1.24296 1 2 pz 0.32404
|
||
|
|
1 3 pz 0.39276 2 2 s 1.00072 2 4 s 0.83719 2 5 s 0.61597
|
||
|
|
2 1 pz 1.22788 2 2 pz 0.27467 5 2 s -0.44429 5 3 s -0.62013
|
||
|
|
1.2 2.00000 0.00000 3 1 px 0.63347 9 1 s 0.78504 9 3 s -0.43828
|
||
|
|
2.2 1.00000 0.00000 1 1 px 0.61804 2 1 px 0.56377 9 1 s -0.28743
|
||
|
|
3.2 1.00000 0.00000 1 1 px 1.00693 2 1 px -0.92773
|
||
|
|
1.3 2.00000 0.00000 3 1 s 1.00040
|
||
|
|
2.3 2.00000 0.00000 3 2 s 0.79711 7 1 s 0.37716 9 1 s 0.49680
|
||
|
|
3.3 2.00000 0.00000 1 1 py 0.45481 2 1 py 0.32796 3 1 pz 0.46069 5 1 s 0.52105
|
||
|
|
5 3 s -0.33759 9 1 s -0.45629 9 3 s 0.25837
|
||
|
|
4.3 2.00000 0.00000 1 1 py -0.39711 3 1 py 0.40043 3 1 pz 0.41763 5 1 s -0.48804
|
||
|
|
7 1 s 0.63704 7 3 s -0.32820 9 1 s -0.36834
|
||
|
|
5.3 2.00000 0.00000 1 1 py 0.32696 2 1 py -0.54615 3 4 s 0.38407 3 1 py 0.55461
|
||
|
|
5 1 s 0.49734 7 1 s 0.31270
|
||
|
|
1.4 2.00000 0.00000 3 1 px 0.67929 9 1 s 0.85579 9 3 s -0.33351
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 1
|
||
|
|
=============================
|
||
|
|
|
||
|
|
200 20 0.98130467
|
||
|
|
200 02 -0.15500969
|
||
|
|
002 20 -0.05853085
|
||
|
|
a0b ba 0.05431932
|
||
|
|
b0a ab 0.05431932
|
||
|
|
|
||
|
|
Energy: -156.20768614
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2b0 a0 0.70225292
|
||
|
|
2a0 b0 -0.70225292
|
||
|
|
|
||
|
|
Energy: -155.97934534
|
||
|
|
|
||
|
|
|
||
|
|
Results for state 1.1
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.1 Energy -156.207686139256
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 156.56170662
|
||
|
|
One electron energy -448.00933825
|
||
|
|
Two electron energy 171.81463563
|
||
|
|
Virial ratio 1.99773878
|
||
|
|
|
||
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.30783876
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.78239683
|
||
|
|
|
||
|
|
Results for state 1.2
|
||
|
|
=====================
|
||
|
|
!MCSCF STATE 1.2 Energy -155.979345339659
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 155.59561062
|
||
|
|
One electron energy -442.19640063
|
||
|
|
Two electron energy 166.23003881
|
||
|
|
Virial ratio 2.00246623
|
||
|
|
|
||
|
|
!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.30989170
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.32919454
|
||
|
|
|
||
|
|
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> -0.307838756145 au = -0.782396825843 Debye
|
||
|
|
!MCSCF expec <1.2|DMZ|1.2> -1.309891698872 au = -3.329194544020 Debye
|
||
|
|
|
||
|
|
Transition values: (only non-zero values with the ground state are shown)
|
||
|
|
|
||
|
|
!MCSCF trans <1.1|DMX|1.2> -0.381439487106 au = -0.969458971638 Debye
|
||
|
|
|
||
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
||
|
|
==========================================
|
||
|
|
|
||
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
||
|
|
1.1 2.00000 -11.30841 2 1 s 1.00010
|
||
|
|
2.1 2.00000 -11.27851 1 1 s 1.00014
|
||
|
|
3.1 2.00000 -11.25411 3 1 s -1.00133
|
||
|
|
4.1 2.00000 -1.08399 2 2 s 0.45332 3 2 s 0.69383 9 1 s 0.35212
|
||
|
|
5.1 2.00000 -0.87870 1 2 s 0.68632 1 1 pz 0.34380 5 1 s 0.70832 5 3 s -0.30436
|
||
|
|
6.1 2.00000 -0.73433 2 2 s -0.52426 2 1 pz 0.26895 3 2 s 0.28423 3 1 py 0.51216
|
||
|
|
7 1 s 0.41489 9 1 s 0.42046
|
||
|
|
7.1 2.00000 -0.60410 3 1 pz 0.60488 3 1 py 0.26238 7 1 s 0.63763 7 3 s -0.29274
|
||
|
|
9 1 s -0.52014
|
||
|
|
8.1 1.98423 -0.81596 1 2 s -0.42488 1 1 pz 0.62891 2 2 s -0.43286 2 4 s 0.33164
|
||
|
|
2 1 pz -0.63627 2 3 pz 0.38712
|
||
|
|
9.1 0.50003 0.00828 1 5 s 0.52165 1 3 pz 0.53468 1 4 pz 0.47524 2 4 s 0.45919
|
||
|
|
2 5 s -0.26258 2 3 pz 0.55278 2 4 pz 0.31091 3 4 s 1.10173
|
||
|
|
3 5 s 1.53687 5 3 s -0.74652 5 4 s -1.20157 9 3 s -0.58212
|
||
|
|
9 4 s -0.48151
|
||
|
|
10.1 0.01554 0.93036 1 2 s -0.98139 1 5 s -0.48626 1 1 pz 1.24456 1 2 pz 0.32396
|
||
|
|
1 3 pz 0.39430 2 2 s 0.99979 2 4 s 0.83914 2 5 s 0.61564
|
||
|
|
2 1 pz 1.22647 2 2 pz 0.27480 5 2 s -0.44459 5 3 s -0.62249
|
||
|
|
1.2 2.00000 -0.62391 3 1 px 0.63347 9 1 s 0.78504 9 3 s -0.43828
|
||
|
|
2.2 1.46654 -0.32361 1 1 px 0.62574 2 1 px 0.55664 9 1 s -0.28567
|
||
|
|
3.2 0.03366 0.25503 1 1 px 1.00216 2 1 px -0.93202
|
||
|
|
1.3 2.00000 -11.25413 3 1 s 1.00040
|
||
|
|
2.3 2.00000 -0.98185 2 1 py 0.26857 3 2 s 0.79822 7 1 s 0.36334 9 1 s 0.46774
|
||
|
|
3.3 2.00000 -0.67590 1 1 py 0.52177 2 1 py 0.33331 3 1 pz 0.36529 5 1 s 0.60496
|
||
|
|
5 3 s -0.37098 9 1 s -0.40030
|
||
|
|
4.3 2.00000 -0.56241 1 1 py -0.36872 3 1 pz 0.54828 5 1 s -0.48476 7 1 s 0.56400
|
||
|
|
7 3 s -0.29807 9 1 s -0.48170 9 3 s 0.26298
|
||
|
|
5.3 2.00000 -0.52752 2 1 py -0.52623 3 4 s 0.38251 3 1 py 0.63429 5 1 s 0.39325
|
||
|
|
7 1 s 0.48964
|
||
|
|
1.4 2.00000 -0.57113 3 1 px 0.67929 9 1 s 0.85579 9 3 s -0.33351
|
||
|
|
|
||
|
|
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
|
||
|
|
=============================
|
||
|
|
|
||
|
|
200 20 0.98121149
|
||
|
|
200 02 -0.15491828
|
||
|
|
002 20 -0.05851392
|
||
|
|
b0a ab 0.05433474
|
||
|
|
a0b ba 0.05433474
|
||
|
|
|
||
|
|
Energy: -156.20768614
|
||
|
|
|
||
|
|
|
||
|
|
CI Coefficients of symmetry 2
|
||
|
|
=============================
|
||
|
|
|
||
|
|
2b0 a0 0.70252554
|
||
|
|
2a0 b0 -0.70252554
|
||
|
|
|
||
|
|
Energy: -155.97934534
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2872.85 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
||
|
|
CPU TIMES * 98.63 16.37 82.06 0.02
|
||
|
|
REAL TIME * 164.34 SEC
|
||
|
|
DISK USED * 9.67 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: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 25 conf 28 CSFs
|
||
|
|
N elec internal: 3030 conf 5575 CSFs
|
||
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
||
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 24
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
||
|
|
Number of active orbitals: 5 ( 3 2 0 0 )
|
||
|
|
Number of external orbitals: 349 ( 113 72 102 62 )
|
||
|
|
|
||
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
||
|
|
|
||
|
|
Integral transformation finished. Total CPU: 6.88 sec, npass= 1 Memory used: 4.55 MW
|
||
|
|
|
||
|
|
|
||
|
|
Number of p-space configurations: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -156.20768614
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-04
|
||
|
|
Number of N-2 electron functions: 224
|
||
|
|
Number of N-1 electron functions: 9570
|
||
|
|
|
||
|
|
Number of internal configurations: 1456
|
||
|
|
Number of singly external configurations: 837114
|
||
|
|
Number of doubly external configurations: 3453560
|
||
|
|
Total number of contracted configurations: 4292130
|
||
|
|
Total number of uncontracted configurations: 107615357
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.15D+00 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.98701648
|
||
|
|
Core energy: -181.53849425
|
||
|
|
Zeroth-order valence energy: -14.93981520
|
||
|
|
Zeroth-order total energy: -76.49129297
|
||
|
|
First-order energy: -79.71639316
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1065918 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 369889 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 1.02830461 -0.00849138 -156.21617752 -0.00849138 -0.61228897 0.28D-01 0.15D+00 9.66
|
||
|
|
2 1 1 1.17446884 -0.65285933 -156.86054547 -0.64436795 0.00133494 0.84D-03 0.57D-03 10.76
|
||
|
|
3 1 1 1.16718852 -0.65355637 -156.86124251 -0.00069704 -0.00144410 0.25D-04 0.13D-04 11.87
|
||
|
|
4 1 1 1.16810419 -0.65390321 -156.86158935 -0.00034684 0.00012599 0.10D-05 0.44D-06 12.98
|
||
|
|
5 1 1 1.16804864 -0.65388904 -156.86157518 0.00001417 -0.00004271 0.43D-07 0.16D-07 14.10
|
||
|
|
6 1 1 1.16806791 -0.65389498 -156.86158112 -0.00000593 0.00000512 0.21D-08 0.68D-09 15.21
|
||
|
|
7 1 1 1.16806659 -0.65389454 -156.86158068 0.00000044 -0.00000158 0.11D-09 0.31D-10 16.32
|
||
|
|
8 1 1 1.16806718 -0.65389470 -156.86158084 -0.00000016 0.00000022 0.60D-11 0.15D-11 17.43
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.16806718 -0.60347455 -156.81116068
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00440436 0.00208781
|
||
|
|
Space S -0.06666541 0.02557064
|
||
|
|
Space P -0.53240478 0.14040872
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 0.7%
|
||
|
|
S 3.8% 2.5%
|
||
|
|
P 0.4% 28.4% 6.9%
|
||
|
|
|
||
|
|
Initialization: 53.8%
|
||
|
|
Other: 3.4%
|
||
|
|
|
||
|
|
Total CPU: 17.4 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00208781 gnorms= 0.02557064 gnormp= 0.14040872 gnorm= 1.16806718
|
||
|
|
ecorri= -0.00440436 ecorrs= -0.06666541 ecorrp= -0.53240478 ecorr= -0.65389470
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220022022222 0.9812115
|
||
|
|
222220020222222 -0.1549183
|
||
|
|
2222/0\2/\22222 -0.0862797
|
||
|
|
222200222022222 -0.0585139
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00208781 -0.00440436 0.64434989
|
||
|
|
Singles 0.02557064 -0.06666534 -0.14447050
|
||
|
|
Pairs 0.14040872 -0.53240473 -1.15377409
|
||
|
|
Total 1.16806718 -0.60347443 -0.65389470
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -156.20768614
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 156.63366202
|
||
|
|
One electron energy -446.94198788
|
||
|
|
Two electron energy 170.09339057
|
||
|
|
Virial quotient -1.00145511
|
||
|
|
Correlation energy -0.65389470
|
||
|
|
!RSPT2 STATE 1.1 Energy -156.861580837359
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.23287277
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.59186476
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -156.797049187340
|
||
|
|
|
||
|
|
Correlation energy -0.68841557
|
||
|
|
!RSPT3 STATE 1.1 Energy -156.896101711176
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2872.85 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 152.43 53.79 16.37 82.06 0.02
|
||
|
|
REAL TIME * 221.10 SEC
|
||
|
|
DISK USED * 9.67 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Singlet
|
||
|
|
Number of electrons: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 20 conf 22 CSFs
|
||
|
|
N elec internal: 2975 conf 5520 CSFs
|
||
|
|
N-1 el internal: 3120 conf 9270 CSFs
|
||
|
|
N-2 el internal: 1415 conf 6695 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 24
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
||
|
|
Number of active orbitals: 5 ( 3 2 0 0 )
|
||
|
|
Number of external orbitals: 349 ( 113 72 102 62 )
|
||
|
|
|
||
|
|
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: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -155.97934534
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-05
|
||
|
|
Number of N-2 electron functions: 220
|
||
|
|
Number of N-1 electron functions: 9270
|
||
|
|
|
||
|
|
Number of internal configurations: 1361
|
||
|
|
Number of singly external configurations: 808023
|
||
|
|
Number of doubly external configurations: 3392090
|
||
|
|
Total number of contracted configurations: 4201474
|
||
|
|
Total number of uncontracted configurations: 104317322
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.17D+00 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.98701648
|
||
|
|
Core energy: -181.53849425
|
||
|
|
Zeroth-order valence energy: -18.17596272
|
||
|
|
Zeroth-order total energy: -79.72744049
|
||
|
|
First-order energy: -76.25190484
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1034833 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 367069 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 1.03269517 -0.00980855 -155.98915389 -0.00980855 -0.57215091 0.33D-01 0.13D+00 0.53
|
||
|
|
2 1 1 1.16503326 -0.63642375 -156.61576909 -0.62661520 -0.00096353 0.37D-03 0.24D-03 1.62
|
||
|
|
3 1 1 1.17116264 -0.64001923 -156.61936457 -0.00359548 -0.00081956 0.95D-05 0.37D-05 2.70
|
||
|
|
4 1 1 1.17167749 -0.64021115 -156.61955649 -0.00019192 -0.00004091 0.35D-06 0.17D-06 3.79
|
||
|
|
5 1 1 1.17174693 -0.64023338 -156.61957872 -0.00002224 -0.00002032 0.19D-07 0.74D-08 4.87
|
||
|
|
6 1 1 1.17175839 -0.64023693 -156.61958227 -0.00000355 -0.00000197 0.10D-08 0.49D-09 5.96
|
||
|
|
7 1 1 1.17176098 -0.64023767 -156.61958301 -0.00000074 -0.00000075 0.72D-10 0.30D-10 7.04
|
||
|
|
8 1 1 1.17176148 -0.64023781 -156.61958315 -0.00000014 -0.00000010 0.47D-11 0.23D-11 8.12
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.17176148 -0.58870936 -156.56805470
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00641527 0.00344927
|
||
|
|
Space S -0.07624485 0.03286317
|
||
|
|
Space P -0.50604924 0.13544904
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.4%
|
||
|
|
S 9.4% 5.2%
|
||
|
|
P 0.9% 58.0% 14.5%
|
||
|
|
|
||
|
|
Initialization: 3.2%
|
||
|
|
Other: 7.5%
|
||
|
|
|
||
|
|
Total CPU: 8.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00344927 gnorms= 0.03286317 gnormp= 0.13544904 gnorm= 1.17176148
|
||
|
|
ecorri= -0.00641527 ecorrs= -0.07624485 ecorrp= -0.50604924 ecorr= -0.64023781
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222/02\022222 0.9935211
|
||
|
|
22220/22\022222 -0.0616670
|
||
|
|
2222/\/20\22222 0.0585215
|
||
|
|
2222//\20\22222 0.0575256
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00344927 -0.00641527 0.62628414
|
||
|
|
Singles 0.03286317 -0.07624480 -0.16583674
|
||
|
|
Pairs 0.13544904 -0.50604920 -1.10068521
|
||
|
|
Total 1.17176148 -0.58870928 -0.64023781
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -155.97934534
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 156.26309769
|
||
|
|
One electron energy -442.64674143
|
||
|
|
Two electron energy 166.04014180
|
||
|
|
Virial quotient -1.00228132
|
||
|
|
Correlation energy -0.64023781
|
||
|
|
!RSPT2 STATE 1.2 Energy -156.619583146975
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.38763573
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.52678721
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -156.555622118129
|
||
|
|
|
||
|
|
Correlation energy -0.67525898
|
||
|
|
!RSPT3 STATE 1.2 Energy -156.654604318688
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2872.85 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 195.95 43.52 53.79 16.37 82.06 0.02
|
||
|
|
REAL TIME * 266.64 SEC
|
||
|
|
DISK USED * 9.67 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: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 25 conf 28 CSFs
|
||
|
|
N elec internal: 3030 conf 5575 CSFs
|
||
|
|
N-1 el internal: 3285 conf 9570 CSFs
|
||
|
|
N-2 el internal: 1690 conf 6905 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 24
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
||
|
|
Number of active orbitals: 5 ( 3 2 0 0 )
|
||
|
|
Number of external orbitals: 349 ( 113 72 102 62 )
|
||
|
|
|
||
|
|
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: 2
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -156.20768614
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-04
|
||
|
|
Number of N-2 electron functions: 224
|
||
|
|
Number of N-1 electron functions: 9570
|
||
|
|
|
||
|
|
Number of internal configurations: 1456
|
||
|
|
Number of singly external configurations: 837114
|
||
|
|
Number of doubly external configurations: 3453560
|
||
|
|
Total number of contracted configurations: 4292130
|
||
|
|
Total number of uncontracted configurations: 107615357
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.15D+00 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.98701648
|
||
|
|
Core energy: -181.53849425
|
||
|
|
Zeroth-order valence energy: -8.97628860
|
||
|
|
Zeroth-order total energy: -70.52776638
|
||
|
|
First-order energy: -85.67991976
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1065918 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 369889 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 1.02497463 -0.00749239 -156.21517853 -0.00749239 -0.60949674 0.25D-01 0.15D+00 0.55
|
||
|
|
2 1 1 1.17188980 -0.65013094 -156.85781708 -0.64263855 0.00089403 0.60D-03 0.52D-03 1.65
|
||
|
|
3 1 1 1.16473588 -0.65064745 -156.85833359 -0.00051651 -0.00130867 0.16D-04 0.10D-04 2.76
|
||
|
|
4 1 1 1.16559654 -0.65096674 -156.85865288 -0.00031929 0.00009799 0.54D-06 0.33D-06 3.87
|
||
|
|
5 1 1 1.16555612 -0.65095658 -156.85864272 0.00001016 -0.00003642 0.21D-07 0.11D-07 4.98
|
||
|
|
6 1 1 1.16557158 -0.65096134 -156.85864748 -0.00000476 0.00000379 0.89D-09 0.48D-09 6.09
|
||
|
|
7 1 1 1.16557107 -0.65096115 -156.85864728 0.00000019 -0.00000128 0.43D-10 0.20D-10 7.20
|
||
|
|
8 1 1 1.16557147 -0.65096125 -156.85864739 -0.00000010 0.00000016 0.21D-11 0.11D-11 8.30
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.16557147 -0.60128981 -156.80897595
|
||
|
|
|
||
|
|
Energy contributions for state 1.1:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00424706 0.00190159
|
||
|
|
Space S -0.06481962 0.02337985
|
||
|
|
Space P -0.53222313 0.14029003
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.4%
|
||
|
|
S 8.0% 5.1%
|
||
|
|
P 0.7% 59.6% 14.6%
|
||
|
|
|
||
|
|
Initialization: 3.3%
|
||
|
|
Other: 7.3%
|
||
|
|
|
||
|
|
Total CPU: 8.3 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00190159 gnorms= 0.02337985 gnormp= 0.14029003 gnorm= 1.16557147
|
||
|
|
ecorri= -0.00424706 ecorrs= -0.06481962 ecorrp= -0.53222313 ecorr= -0.65096125
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
222220022022222 0.9812115
|
||
|
|
222220020222222 -0.1549183
|
||
|
|
2222/0\2/\22222 -0.0862797
|
||
|
|
222200222022222 -0.0585139
|
||
|
|
|
||
|
|
|
||
|
|
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 0.00190159 -0.00424705 0.64176537
|
||
|
|
Singles 0.02337985 -0.06481957 -0.14034844
|
||
|
|
Pairs 0.14029003 -0.53222310 -1.15237817
|
||
|
|
Total 1.16557147 -0.60128973 -0.65096125
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -156.20768614
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 156.67593424
|
||
|
|
One electron energy -447.06620729
|
||
|
|
Two electron energy 170.22054342
|
||
|
|
Virial quotient -1.00116619
|
||
|
|
Correlation energy -0.65096125
|
||
|
|
!RSPT2 STATE 1.1 Energy -156.858647388786
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24506336
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -0.62284813
|
||
|
|
|
||
|
|
!RSPT expec <1.1|H|1.1> -156.797847365190
|
||
|
|
|
||
|
|
Correlation energy -0.68787506
|
||
|
|
!RSPT3 STATE 1.1 Energy -156.895561201559
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2872.85 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 240.58 44.63 43.52 53.79 16.37 82.06 0.02
|
||
|
|
REAL TIME * 313.45 SEC
|
||
|
|
DISK USED * 9.67 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
||
|
|
|
||
|
|
|
||
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
||
|
|
|
||
|
|
|
||
|
|
IPEA shift= 0.25
|
||
|
|
|
||
|
|
Level shift= 0.30
|
||
|
|
|
||
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
||
|
|
|
||
|
|
Number of optimized states: 1 Roots: 1
|
||
|
|
Number of reference states: 1 Roots: 1
|
||
|
|
|
||
|
|
Reference symmetry: 2 Singlet
|
||
|
|
Number of electrons: 32
|
||
|
|
Maximum number of shells: 6
|
||
|
|
Maximum number of spin couplings: 42
|
||
|
|
|
||
|
|
Reference space: 20 conf 22 CSFs
|
||
|
|
N elec internal: 2975 conf 5520 CSFs
|
||
|
|
N-1 el internal: 3120 conf 9270 CSFs
|
||
|
|
N-2 el internal: 1415 conf 6695 CSFs
|
||
|
|
|
||
|
|
Number of electrons in valence space: 24
|
||
|
|
Maximum number of open shell orbitals in reference space: 4
|
||
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
||
|
|
|
||
|
|
|
||
|
|
Number of core orbitals: 4 ( 3 0 1 0 )
|
||
|
|
Number of closed-shell orbitals: 10 ( 4 1 4 1 )
|
||
|
|
Number of active orbitals: 5 ( 3 2 0 0 )
|
||
|
|
Number of external orbitals: 349 ( 113 72 102 62 )
|
||
|
|
|
||
|
|
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: 3
|
||
|
|
|
||
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
||
|
|
|
||
|
|
State Reference Energy
|
||
|
|
1 -155.97934534
|
||
|
|
|
||
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-05
|
||
|
|
Number of N-2 electron functions: 220
|
||
|
|
Number of N-1 electron functions: 9270
|
||
|
|
|
||
|
|
Number of internal configurations: 1361
|
||
|
|
Number of singly external configurations: 808023
|
||
|
|
Number of doubly external configurations: 3392090
|
||
|
|
Total number of contracted configurations: 4201474
|
||
|
|
Total number of uncontracted configurations: 104317322
|
||
|
|
|
||
|
|
Weight factors for SA-density in H0: 1.000000
|
||
|
|
|
||
|
|
FIMAX= 0.17D+00 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
||
|
|
|
||
|
|
Nuclear energy: 119.98701648
|
||
|
|
Core energy: -181.53849425
|
||
|
|
Zeroth-order valence energy: -12.43552408
|
||
|
|
Zeroth-order total energy: -73.98700186
|
||
|
|
First-order energy: -81.99234348
|
||
|
|
|
||
|
|
Diagonal Coupling coefficients finished. Storage: 1034833 words, CPU-Time: 0.03 seconds.
|
||
|
|
Energy denominators for pairs finished in 0 passes. Storage: 367069 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 1.02730746 -0.00819224 -155.98753758 -0.00819224 -0.56590209 0.27D-01 0.13D+00 0.53
|
||
|
|
2 1 1 1.15782771 -0.62789096 -156.60723630 -0.61969872 -0.00112061 0.28D-03 0.21D-03 1.61
|
||
|
|
3 1 1 1.16374644 -0.63129319 -156.61063853 -0.00340223 -0.00073659 0.65D-05 0.31D-05 2.69
|
||
|
|
4 1 1 1.16422292 -0.63146874 -156.61081408 -0.00017554 -0.00004108 0.21D-06 0.11D-06 3.77
|
||
|
|
5 1 1 1.16428090 -0.63148724 -156.61083258 -0.00001851 -0.00001717 0.90D-08 0.46D-08 4.86
|
||
|
|
6 1 1 1.16429003 -0.63149007 -156.61083541 -0.00000283 -0.00000176 0.44D-09 0.23D-09 5.94
|
||
|
|
7 1 1 1.16429183 -0.63149057 -156.61083591 -0.00000050 -0.00000058 0.24D-10 0.13D-10 7.02
|
||
|
|
8 1 1 1.16429216 -0.63149066 -156.61083600 -0.00000009 -0.00000008 0.15D-11 0.77D-12 8.10
|
||
|
|
|
||
|
|
Energies without level shift correction:
|
||
|
|
|
||
|
|
8 1 1 1.16429216 -0.58220301 -156.56154835
|
||
|
|
|
||
|
|
Energy contributions for state 1.2:
|
||
|
|
===================================
|
||
|
|
|
||
|
|
Energy contr. SQ.Norm of FOWF
|
||
|
|
Space I -0.00597011 0.00285812
|
||
|
|
Space S -0.07208972 0.02782102
|
||
|
|
Space P -0.50414317 0.13361303
|
||
|
|
|
||
|
|
|
||
|
|
=====================================
|
||
|
|
Analysis of CPU times by interactions
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
I S P
|
||
|
|
|
||
|
|
I 1.4%
|
||
|
|
S 9.4% 5.2%
|
||
|
|
P 0.7% 58.0% 14.7%
|
||
|
|
|
||
|
|
Initialization: 3.2%
|
||
|
|
Other: 7.4%
|
||
|
|
|
||
|
|
Total CPU: 8.1 seconds
|
||
|
|
=====================================
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
gnormi= 1.00285812 gnorms= 0.02782102 gnormp= 0.13361303 gnorm= 1.16429216
|
||
|
|
ecorri= -0.00597011 ecorrs= -0.07208972 ecorrp= -0.50414317 ecorr= -0.63149066
|
||
|
|
|
||
|
|
Reference coefficients greater than 0.0500000
|
||
|
|
=============================================
|
||
|
|
22222/02\022222 0.9935211
|
||
|
|
22220/22\022222 -0.0616670
|
||
|
|
2222/\/20\22222 0.0585215
|
||
|
|
2222//\20\22222 0.0575256
|
||
|
|
|
||
|
|
|
||
|
|
RESULTS FOR STATE 1.2
|
||
|
|
=====================
|
||
|
|
|
||
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
||
|
|
|
||
|
|
Energy contributions of configuration classes
|
||
|
|
|
||
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
Internals 0.00285812 -0.00597011 0.61853954
|
||
|
|
Singles 0.02782102 -0.07208969 -0.15638524
|
||
|
|
Pairs 0.13361303 -0.50414314 -1.09364497
|
||
|
|
Total 1.16429216 -0.58220295 -0.63149066
|
||
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
||
|
|
|
||
|
|
|
||
|
|
Reference energy -155.97934534
|
||
|
|
Nuclear energy 119.98701648
|
||
|
|
Kinetic energy 156.21620706
|
||
|
|
One electron energy -442.52582865
|
||
|
|
Two electron energy 165.92797616
|
||
|
|
Virial quotient -1.00252617
|
||
|
|
Correlation energy -0.63149066
|
||
|
|
!RSPT2 STATE 1.2 Energy -156.610836000084
|
||
|
|
|
||
|
|
Properties without orbital relaxation:
|
||
|
|
|
||
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.37376847
|
||
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.49154246
|
||
|
|
|
||
|
|
!RSPT expec <1.2|H|1.2> -156.556827749422
|
||
|
|
|
||
|
|
Correlation energy -0.67235827
|
||
|
|
!RSPT3 STATE 1.2 Energy -156.651703612762
|
||
|
|
|
||
|
|
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
||
|
|
1 20 2872.85 500 700 610 900 950 970 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 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142
|
||
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
||
|
|
|
||
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
||
|
|
CPU TIMES * 284.06 43.48 44.63 43.52 53.79 16.37 82.06 0.02
|
||
|
|
REAL TIME * 358.99 SEC
|
||
|
|
DISK USED * 9.67 GB
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
|
||
|
|
RS3/aug-cc-pVTZ energy= -156.651703612762
|
||
|
|
|
||
|
|
RS3 RS3 RS3 RS3 MULTI
|
||
|
|
-156.65170361 -156.89556120 -156.65460432 -156.89610171 -155.97934534
|
||
|
|
**********************************************************************************************************************************
|
||
|
|
Molpro calculation terminated
|