1261 lines
53 KiB
Plaintext
1261 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1195009/molpro.GCL7FqjO9M/
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Global scratch directory : /state/partition1/1195009/molpro.GCL7FqjO9M/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1195009/molpro.GCL7FqjO9M/
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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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***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation including 3py
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memory,2000,m
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file,2,furan_sa2cas6_avtz_b1.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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9
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,3,7,2
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closed,9,0,6,0
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wf,36,1,0
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wf,36,2,0
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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,36,1,0}
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{RS3,shift=0.3
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wf,36,2,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,36,2,0}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation including 3py
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64 bit serial version DATE: 11-Jan-22 TIME: 22:38:09
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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 furan_sa2cas6_avtz_b1.wfu assigned. Implementation=df Size= 15.07 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 = 36.00000000
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_PROGRAM = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = 0.39706509 -0.00029871
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_ENERGY(1:2) = -228.75291143 -228.52978114
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 161.10822978
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2140.20000000
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_STATUS = 1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 09-Oct-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/FURAN/molpro.xml
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_PGROUP = C2v
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_TIME = 22:37:39
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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) = -2.44589911 -2.44589911
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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) = 1.90664048 1.90664048
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_TRDMX = 0.34563952
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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 6 15.07 500 610 700 1000 520 2140
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VAR BASINP GEOM BASIS MCVARS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 26.56 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 O S aug-cc-pVTZ selected for orbital group 2
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Library entry O P aug-cc-pVTZ selected for orbital group 2
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Library entry O D aug-cc-pVTZ selected for orbital group 2
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Library entry O F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 2.063658260 -0.600512500
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2 C 6.00 0.000000000 -2.063658260 -0.600512500
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3 C 6.00 0.000000000 1.353485780 1.863364160
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4 C 6.00 0.000000000 -1.353485780 1.863364160
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5 O 8.00 0.000000000 0.000000000 -2.139453320
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6 H 1.00 0.000000000 3.863372870 -1.537656950
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7 H 1.00 0.000000000 -3.863372870 -1.537656950
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8 H 1.00 0.000000000 2.591687890 3.471680510
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9 H 1.00 0.000000000 -2.591687890 3.471680510
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Bond lengths in Bohr (Angstrom)
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1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733
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( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282)
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2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438
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( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738)
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Bond angles
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1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840
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2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485
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4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104
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5-2-7 115.78002104
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NUCLEAR CHARGE: 36
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NUMBER OF PRIMITIVE AOS: 443
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NUMBER OF SYMMETRY AOS: 390
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NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 161.10822978
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Eigenvalues of metric
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1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03
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2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01
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3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03
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4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-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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2044.985 MB (compressed) written to integral file ( 61.6%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.40 SEC, REAL TIME: 8.56 SEC
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SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.11 SEC
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FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 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 1727.10 500 700 610 900 950 970 1000 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 6 15.07 500 610 700 1000 520 2140
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VAR BASINP GEOM BASIS MCVARS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 28.88 28.76 0.01
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REAL TIME * 34.07 SEC
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DISK USED * 5.79 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: 15 ( 9 0 6 0 )
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Number of active orbitals: 6 ( 0 3 1 2 )
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Number of external orbitals: 301 ( 102 54 96 49 )
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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: 56 (104 determinants, 400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2
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Number of states: 1
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Number of CSFs: 36 (96 determinants, 400 intermediate states)
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Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2140.2
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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: 1856 ( 6 closed/active, 1494 closed/virtual, 0 active/active, 356 active/virtual )
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Total number of variables: 2056
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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 4 4 0 -228.64134628 -228.64134628 0.00000000 0.00000001 0.00000001 0.00000000 0.53E-07 3.82
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08)
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Final energy: -228.64134628
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 5 1 s 0.99861
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2.1 2.00000 0.00000 1 1 s 1.00052
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3.1 2.00000 0.00000 3 1 s 1.00066
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4.1 2.00000 0.00000 1 2 s 0.38313 3 4 s -0.31038 5 2 s 0.79518
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5.1 2.00000 0.00000 1 2 s 0.31837 1 1 pz 0.30276 3 2 s 0.76860 5 2 s -0.33155
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6.1 2.00000 0.00000 1 2 s -0.60838 1 1 py -0.25102 3 2 s 0.33779 3 1 pz 0.35521
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3 1 py -0.27535 6 1 s -0.49371 6 3 s 0.27489 8 1 s 0.27267
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7.1 2.00000 0.00000 1 1 py 0.45657 3 1 pz 0.35609 5 1 pz -0.41586 6 1 s 0.44528
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8 1 s 0.42633
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8.1 2.00000 0.00000 3 1 pz 0.35110 3 1 py 0.51287 5 1 pz 0.61643 8 1 s 0.54330
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8 3 s -0.26656
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9.1 2.00000 0.00000 1 1 pz -0.54043 3 1 pz 0.31564 3 1 py -0.64360 5 1 pz 0.36610
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6 1 s 0.42252
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1.2 1.00000 0.00000 1 1 px 0.34105 5 1 px 0.82250
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2.2 1.00000 0.00000 1 1 px 0.34000 3 1 px 0.73204 5 1 px -0.25394
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3.2 1.00000 0.00000 1 1 px 0.93811 3 1 px -0.56725 5 1 px -0.51940
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1.3 2.00000 0.00000 1 1 s 1.00091
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2.3 2.00000 0.00000 3 1 s 1.00023
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3.3 2.00000 0.00000 1 2 s 0.78778 3 2 s 0.39846 5 1 py 0.32806 6 1 s 0.30303
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6 3 s -0.27589
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4.3 2.00000 0.00000 1 1 pz -0.51210 3 2 s -0.57079 3 1 py -0.25340 5 1 py 0.44400
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8 1 s -0.39616 8 3 s 0.27229
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5.3 2.00000 0.00000 1 4 s 0.26986 1 5 s 0.31344 1 1 py 0.61748 3 5 s -0.37805
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5 1 py -0.47688 6 1 s 0.65198 6 3 s -0.43574 8 1 s -0.30351
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6.3 2.00000 0.00000 1 4 s 0.25614 1 1 py 0.30467 1 1 pz -0.48002 3 4 s 0.34110
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3 5 s 0.31779 3 1 pz 0.64493 6 1 s 0.34629 8 1 s 0.64381
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8 3 s -0.39947
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7.3 1.00000 0.00000 1 5 s 0.26687 1 3 py -0.38042 1 3 pz -0.30880 1 4 py -0.75683
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1 4 pz 1.57583 1 3 d0 -0.30829 1 3 d2+ -0.29703 3 4 s 0.44933
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3 5 s 1.72355 3 3 pz -0.32277 3 4 py -1.82276 3 4 pz -0.72299
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3 3 d1- -0.32576 5 4 py 0.72078 6 3 s -0.59281 6 4 s 2.55132
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8 3 s 0.80831 8 4 s 2.19347
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1.4 1.00000 0.00000 1 1 px 0.77968 3 1 px 0.46947
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2.4 1.00000 0.00000 1 1 px -0.69731 3 1 px 1.05530
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CI Coefficients of symmetry 1
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=============================
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220 0 20 0.96225631
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222 0 00 -0.14439894
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2ba 0 ab -0.09499078
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2ab 0 ba -0.09499078
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200 0 22 -0.08562591
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220 0 02 -0.07566356
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202 0 20 -0.06168140
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2bb 0 aa 0.05222567
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2aa 0 bb 0.05222567
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Energy: -228.75291143
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CI Coefficients of symmetry 2
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=============================
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220 b a0 0.68524295
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220 a b0 -0.68524295
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200 b 2a 0.06840145
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200 a 2b -0.06840145
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200 b a2 -0.06604887
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200 a b2 0.06604887
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b2b a a0 0.05382177
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a2a b b0 0.05382177
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202 a b0 0.05242336
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202 b a0 -0.05242336
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2ba a 0b 0.05181354
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2ab b 0a 0.05181354
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Energy: -228.52978114
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -228.752911431253
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Nuclear energy 161.10822978
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Kinetic energy 229.03002655
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One electron energy -630.71204621
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Two electron energy 240.85090500
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Virial ratio 1.99879005
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39706510
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Dipole moment /Debye 0.00000000 0.00000000 1.00917271
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Results for state 1.2
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=====================
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!MCSCF STATE 1.2 Energy -228.529781136664
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Nuclear energy 161.10822978
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Kinetic energy 227.80929854
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One electron energy -623.14936604
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Two electron energy 233.51135512
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Virial ratio 2.00316266
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!MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.00029880
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Dipole moment /Debye 0.00000000 0.00000000 -0.00075944
|
|
|
|
State-averaged charge density matrix saved on record 2140.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> 0.397065097917 au = 1.009172711564 Debye
|
|
!MCSCF expec <1.2|DMZ|1.2> -0.000298804590 au = -0.000759435770 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMX|1.2> 0.345639519214 au = 0.878470489245 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -20.68935 5 1 s 0.99861
|
|
2.1 2.00000 -11.35806 1 1 s 1.00052
|
|
3.1 2.00000 -11.29242 3 1 s 1.00066
|
|
4.1 2.00000 -1.52480 1 2 s 0.38313 3 4 s -0.31038 5 2 s 0.79518
|
|
5.1 2.00000 -1.15084 1 2 s 0.31837 1 1 pz 0.30276 3 2 s 0.76860 5 2 s -0.33155
|
|
6.1 2.00000 -0.84147 1 2 s -0.60838 1 1 py -0.25102 3 2 s 0.33779 3 1 pz 0.35521
|
|
3 1 py -0.27535 6 1 s -0.49371 6 3 s 0.27489 8 1 s 0.27267
|
|
7.1 2.00000 -0.80038 1 1 py 0.45657 3 1 pz 0.35609 5 1 pz -0.41586 6 1 s 0.44528
|
|
8 1 s 0.42633
|
|
8.1 2.00000 -0.62547 3 1 pz 0.35110 3 1 py 0.51287 5 1 pz 0.61643 8 1 s 0.54330
|
|
8 3 s -0.26656
|
|
9.1 2.00000 -0.60335 1 1 pz -0.54043 3 1 pz 0.31564 3 1 py -0.64360 5 1 pz 0.36610
|
|
6 1 s 0.42252
|
|
1.2 1.98123 -0.68701 1 1 px 0.40851 5 1 px 0.73048
|
|
2.2 1.94384 -0.44582 3 1 px 0.70104 5 1 px -0.46639
|
|
3.2 0.06649 0.14065 1 1 px 0.94243 3 1 px -0.56656 5 1 px -0.50956
|
|
1.3 2.00000 -11.35810 1 1 s 1.00091
|
|
2.3 2.00000 -11.29141 3 1 s 1.00023
|
|
3.3 2.00000 -1.06866 1 2 s 0.78778 3 2 s 0.39846 5 1 py 0.32806 6 1 s 0.30303
|
|
6 3 s -0.27589
|
|
4.3 2.00000 -0.87004 1 1 pz -0.51210 3 2 s -0.57079 3 1 py -0.25340 5 1 py 0.44400
|
|
8 1 s -0.39616 8 3 s 0.27229
|
|
5.3 2.00000 -0.66868 1 4 s 0.26986 1 5 s 0.31344 1 1 py 0.61748 3 5 s -0.37805
|
|
5 1 py -0.47688 6 1 s 0.65198 6 3 s -0.43574 8 1 s -0.30351
|
|
6.3 2.00000 -0.63821 1 4 s 0.25614 1 1 py 0.30467 1 1 pz -0.48002 3 4 s 0.34110
|
|
3 5 s 0.31779 3 1 pz 0.64493 6 1 s 0.34629 8 1 s 0.64381
|
|
8 3 s -0.39947
|
|
7.3 0.50000 0.01435 1 5 s 0.26687 1 3 py -0.38042 1 3 pz -0.30880 1 4 py -0.75683
|
|
1 4 pz 1.57583 1 3 d0 -0.30829 1 3 d2+ -0.29703 3 4 s 0.44933
|
|
3 5 s 1.72355 3 3 pz -0.32277 3 4 py -1.82276 3 4 pz -0.72299
|
|
3 3 d1- -0.32576 5 4 py 0.72078 6 3 s -0.59281 6 4 s 2.55132
|
|
8 3 s 0.80831 8 4 s 2.19347
|
|
1.4 1.45534 -0.30520 1 1 px 0.77107 3 1 px 0.48238
|
|
2.4 0.05310 0.23779 1 1 px -0.70682 3 1 px 1.04946
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
220 0 20 0.96306812
|
|
222 0 00 -0.14439894
|
|
2ba 0 ab -0.08892997
|
|
2ab 0 ba -0.08892997
|
|
200 0 22 -0.07708773
|
|
220 0 02 -0.07630087
|
|
202 0 20 -0.06660662
|
|
|
|
Energy: -228.75291143
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
220 b a0 0.68429071
|
|
220 a b0 -0.68429071
|
|
200 a 2b -0.07308772
|
|
200 b 2a 0.07308772
|
|
b2b a a0 0.06261525
|
|
a2a b b0 0.06261525
|
|
200 a b2 0.05913687
|
|
200 b a2 -0.05913687
|
|
202 b a0 -0.05665336
|
|
202 a b0 0.05665336
|
|
220 b 0a -0.05453060
|
|
220 a 0b 0.05453060
|
|
|
|
Energy: -228.52978114
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 35.83 6.95 28.76 0.01
|
|
REAL TIME * 41.64 SEC
|
|
DISK USED * 5.79 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 2.73 sec, npass= 1 Memory used: 3.94 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -228.75291143
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-03
|
|
Number of N-2 electron functions: 254
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2921889
|
|
Total number of contracted configurations: 4481261
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314006
|
|
Zeroth-order valence energy: -18.04200578
|
|
Zeroth-order total energy: -123.23691607
|
|
First-order energy: -105.51599537
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216656 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 407919 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 1.05576197 -0.01672859 -228.76964002 -0.01672859 -0.79279020 0.56D-01 0.16D+00 4.43
|
|
2 1 1 1.21014565 -0.83462242 -229.58753385 -0.81789383 0.00454414 0.47D-03 0.50D-03 6.09
|
|
3 1 1 1.20047829 -0.83364687 -229.58655831 0.00097555 -0.00099008 0.78D-05 0.47D-05 7.75
|
|
4 1 1 1.20109227 -0.83385128 -229.58676271 -0.00020441 0.00009036 0.14D-06 0.82D-07 9.41
|
|
5 1 1 1.20104359 -0.83383698 -229.58674841 0.00001431 -0.00001200 0.28D-08 0.15D-08 11.06
|
|
6 1 1 1.20104962 -0.83383880 -229.58675023 -0.00000182 0.00000139 0.60D-10 0.32D-10 12.72
|
|
7 1 1 1.20104889 -0.83383858 -229.58675001 0.00000022 -0.00000018 0.13D-11 0.68D-12 14.37
|
|
8 1 1 1.20104899 -0.83383861 -229.58675004 -0.00000003 0.00000002 0.30D-13 0.16D-13 16.02
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.20104899 -0.77352391 -229.52643534
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00253880 0.00120989
|
|
Space S -0.12662490 0.05055912
|
|
Space P -0.64436021 0.14927999
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 1.8%
|
|
S 7.9% 4.3%
|
|
P 0.2% 55.4% 3.1%
|
|
|
|
Initialization: 25.0%
|
|
Other: 2.4%
|
|
|
|
Total CPU: 16.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00120989 gnorms= 0.05055912 gnormp= 0.14927999 gnorm= 1.20104899
|
|
ecorri= -0.00253880 ecorrs= -0.12662490 ecorrp= -0.64436021 ecorr= -0.83383861
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9630681
|
|
2222222222222000 -0.1443990
|
|
2222222/\22220/\ 0.1349197
|
|
2222222002222022 -0.0770876
|
|
2222222202222002 -0.0763008
|
|
2222222//22220\\ 0.0743745
|
|
222222/2/22220\\ 0.0703346
|
|
2222222022222020 -0.0666067
|
|
|
|
|
|
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 0.00120989 -0.00253880 0.82836508
|
|
Singles 0.05055912 -0.12662490 -0.27299668
|
|
Pairs 0.14927999 -0.64436021 -1.38920701
|
|
Total 1.20104899 -0.77352391 -0.83383861
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75291143
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.18724884
|
|
One electron energy -629.46239973
|
|
Two electron energy 238.76741991
|
|
Virial quotient -1.00174312
|
|
Correlation energy -0.83383861
|
|
!RSPT2 STATE 1.1 Energy -229.586750041357
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34794524
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.88433065
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.458819687017
|
|
|
|
Correlation energy -0.84783039
|
|
!RSPT3 STATE 1.1 Energy -229.600741819778
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 85.52 49.69 6.95 28.76 0.01
|
|
REAL TIME * 92.88 SEC
|
|
DISK USED * 5.79 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 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 -228.52978114
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2836
|
|
Number of singly external configurations: 1294819
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 4227349
|
|
Total number of uncontracted configurations: 176121631
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314006
|
|
Zeroth-order valence energy: -22.41577797
|
|
Zeroth-order total energy: -127.61068826
|
|
First-order energy: -100.91909288
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05899815 -0.01769945 -228.54748058 -0.01769945 -0.73666967 0.59D-01 0.14D+00 0.55
|
|
2 1 1 1.19649578 -0.81054006 -229.34032120 -0.79284062 -0.00131944 0.12D-03 0.20D-03 1.93
|
|
3 1 1 1.20251103 -0.81319860 -229.34297974 -0.00265853 -0.00033971 0.13D-05 0.69D-06 3.32
|
|
4 1 1 1.20283174 -0.81329887 -229.34308001 -0.00010027 -0.00001586 0.14D-07 0.14D-07 4.70
|
|
5 1 1 1.20284904 -0.81330411 -229.34308525 -0.00000524 -0.00000228 0.57D-09 0.21D-09 6.08
|
|
6 1 1 1.20285063 -0.81330458 -229.34308572 -0.00000047 -0.00000019 0.11D-10 0.92D-11 7.46
|
|
7 1 1 1.20285082 -0.81330464 -229.34308578 -0.00000006 -0.00000003 0.51D-12 0.21D-12 8.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.20285082 -0.75244939 -229.28223053
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00426388 0.00205947
|
|
Space S -0.14046309 0.05974380
|
|
Space P -0.60772242 0.14104755
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.9%
|
|
S 9.9% 6.0%
|
|
P 0.3% 70.1% 5.6%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 8.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00205947 gnorms= 0.05974380 gnormp= 0.14104755 gnorm= 1.20285082
|
|
ecorri= -0.00426388 ecorrs= -0.14046309 ecorrp= -0.60772242 ecorr= -0.81330464
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9677332
|
|
222222/2/2222\\0 -0.1084528
|
|
2222222002222/2\ 0.1033616
|
|
2222222002222/\2 -0.0836321
|
|
2222222/\2222/0\ 0.0836301
|
|
2222222022222/\0 -0.0801199
|
|
2222222202222/0\ -0.0771179
|
|
2222220222222/\0 -0.0536346
|
|
|
|
|
|
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 0.00205947 -0.00426388 0.80408715
|
|
Singles 0.05974380 -0.14046308 -0.30364641
|
|
Pairs 0.14104755 -0.60772240 -1.31374538
|
|
Total 1.20285082 -0.75244936 -0.81330464
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.52978114
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.65905261
|
|
One electron energy -623.54275698
|
|
Two electron energy 233.09144142
|
|
Virial quotient -1.00299150
|
|
Correlation energy -0.81330464
|
|
!RSPT2 STATE 1.2 Energy -229.343085776000
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.01642929
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.04175635
|
|
|
|
!RSPT expec <1.2|H|1.2> -229.218636690742
|
|
|
|
Correlation energy -0.82859048
|
|
!RSPT3 STATE 1.2 Energy -229.358371617604
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 124.33 38.80 49.69 6.95 28.76 0.01
|
|
REAL TIME * 132.78 SEC
|
|
DISK USED * 5.79 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 50 conf 56 CSFs
|
|
N elec internal: 6351 conf 12775 CSFs
|
|
N-1 el internal: 7366 conf 22860 CSFs
|
|
N-2 el internal: 3900 conf 16030 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 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 -228.75291143
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-03
|
|
Number of N-2 electron functions: 254
|
|
Number of N-1 electron functions: 22860
|
|
|
|
Number of internal configurations: 3592
|
|
Number of singly external configurations: 1555780
|
|
Number of doubly external configurations: 2921889
|
|
Total number of contracted configurations: 4481261
|
|
Total number of uncontracted configurations: 194882403
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314006
|
|
Zeroth-order valence energy: -11.61215037
|
|
Zeroth-order total energy: -116.80706065
|
|
First-order energy: -111.94585078
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 2216656 words, CPU-Time: 0.04 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 407919 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 1.05164267 -0.01549280 -228.76840423 -0.01549280 -0.78859931 0.52D-01 0.16D+00 0.62
|
|
2 1 1 1.20648949 -0.83016816 -229.58307959 -0.81467536 0.00411656 0.32D-03 0.46D-03 2.28
|
|
3 1 1 1.19697870 -0.82908001 -229.58199144 0.00108815 -0.00089514 0.49D-05 0.35D-05 3.94
|
|
4 1 1 1.19754471 -0.82926575 -229.58217718 -0.00018574 0.00007617 0.66D-07 0.54D-07 5.59
|
|
5 1 1 1.19750463 -0.82925393 -229.58216536 0.00001182 -0.00000976 0.12D-08 0.79D-09 7.25
|
|
6 1 1 1.19750900 -0.82925525 -229.58216668 -0.00000131 0.00000105 0.19D-10 0.15D-10 8.91
|
|
7 1 1 1.19750854 -0.82925511 -229.58216654 0.00000014 -0.00000013 0.40D-12 0.27D-12 10.56
|
|
8 1 1 1.19750860 -0.82925512 -229.58216656 -0.00000002 0.00000002 0.79D-14 0.59D-14 12.21
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.19750860 -0.77000255 -229.52291398
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00248011 0.00114391
|
|
Space S -0.12376227 0.04749529
|
|
Space P -0.64376017 0.14886940
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 2.4%
|
|
S 10.2% 5.7%
|
|
P 0.3% 72.4% 4.3%
|
|
|
|
Initialization: 1.6%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 12.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00114391 gnorms= 0.04749529 gnormp= 0.14886940 gnorm= 1.19750860
|
|
ecorri= -0.00248011 ecorrs= -0.12376227 ecorrp= -0.64376017 ecorr= -0.82925512
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222020 0.9630681
|
|
2222222222222000 -0.1443990
|
|
2222222/\22220/\ 0.1349197
|
|
2222222002222022 -0.0770876
|
|
2222222202222002 -0.0763008
|
|
2222222//22220\\ 0.0743745
|
|
222222/2/22220\\ 0.0703346
|
|
2222222022222020 -0.0666067
|
|
|
|
|
|
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 0.00114391 -0.00248011 0.82391322
|
|
Singles 0.04749529 -0.12376226 -0.26657183
|
|
Pairs 0.14886940 -0.64376017 -1.38659651
|
|
Total 1.19750860 -0.77000255 -0.82925512
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.75291143
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 229.23482386
|
|
One electron energy -629.60088454
|
|
Two electron energy 238.91048821
|
|
Virial quotient -1.00151523
|
|
Correlation energy -0.82925512
|
|
!RSPT2 STATE 1.1 Energy -229.582166556017
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35576174
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.90419692
|
|
|
|
!RSPT expec <1.1|H|1.1> -229.460584183997
|
|
|
|
Correlation energy -0.84744420
|
|
!RSPT3 STATE 1.1 Energy -229.600355631089
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 170.22 45.89 38.80 49.69 6.95 28.76 0.01
|
|
REAL TIME * 179.90 SEC
|
|
DISK USED * 5.79 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: 36
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 42
|
|
|
|
Reference space: 24 conf 36 CSFs
|
|
N elec internal: 5471 conf 11445 CSFs
|
|
N-1 el internal: 5256 conf 19620 CSFs
|
|
N-2 el internal: 2074 conf 14504 CSFs
|
|
|
|
Number of electrons in valence space: 26
|
|
Maximum number of open shell orbitals in reference space: 4
|
|
Maximum number of open shell orbitals in internal spaces: 10
|
|
|
|
|
|
Number of core orbitals: 5 ( 3 0 2 0 )
|
|
Number of closed-shell orbitals: 10 ( 6 0 4 0 )
|
|
Number of active orbitals: 6 ( 0 3 1 2 )
|
|
Number of external orbitals: 301 ( 102 54 96 49 )
|
|
|
|
Molecular orbitals read from record 2140.2 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 -228.52978114
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03
|
|
Number of N-2 electron functions: 255
|
|
Number of N-1 electron functions: 19620
|
|
|
|
Number of internal configurations: 2836
|
|
Number of singly external configurations: 1294819
|
|
Number of doubly external configurations: 2929694
|
|
Total number of contracted configurations: 4227349
|
|
Total number of uncontracted configurations: 176121631
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 161.10822978
|
|
Core energy: -266.30314006
|
|
Zeroth-order valence energy: -16.21059464
|
|
Zeroth-order total energy: -121.40550492
|
|
First-order energy: -107.12427621
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05227432 -0.01568230 -228.54546343 -0.01568230 -0.72894740 0.52D-01 0.13D+00 0.56
|
|
2 1 1 1.18798653 -0.80012606 -229.32990720 -0.78444377 -0.00124429 0.87D-04 0.18D-03 1.95
|
|
3 1 1 1.19390639 -0.80269613 -229.33247726 -0.00257007 -0.00030268 0.72D-06 0.52D-06 3.35
|
|
4 1 1 1.19420194 -0.80278794 -229.33256907 -0.00009181 -0.00001394 0.52D-08 0.52D-08 4.75
|
|
5 1 1 1.19421561 -0.80279206 -229.33257320 -0.00000413 -0.00000173 0.87D-10 0.47D-10 6.13
|
|
6 1 1 1.19421664 -0.80279237 -229.33257351 -0.00000031 -0.00000013 0.98D-12 0.89D-12 7.52
|
|
7 1 1 1.19421672 -0.80279239 -229.33257353 -0.00000002 -0.00000001 0.22D-13 0.12D-13 8.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.19421672 -0.74452738 -229.27430851
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00407708 0.00184232
|
|
Space S -0.13481607 0.05300825
|
|
Space P -0.60563423 0.13936615
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.0%
|
|
S 10.0% 6.2%
|
|
P 0.3% 70.1% 5.3%
|
|
|
|
Initialization: 1.9%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 8.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00184232 gnorms= 0.05300825 gnormp= 0.13936615 gnorm= 1.19421672
|
|
ecorri= -0.00407708 ecorrs= -0.13481607 ecorrp= -0.60563423 ecorr= -0.80279239
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222202222/\0 0.9677332
|
|
222222/2/2222\\0 -0.1084528
|
|
2222222002222/2\ 0.1033616
|
|
2222222002222/\2 -0.0836321
|
|
2222222/\2222/0\ 0.0836301
|
|
2222222022222/\0 -0.0801199
|
|
2222222202222/0\ -0.0771179
|
|
2222220222222/\0 -0.0536346
|
|
|
|
|
|
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 0.00184232 -0.00407708 0.79400009
|
|
Singles 0.05300825 -0.13481607 -0.29073294
|
|
Pairs 0.13936615 -0.60563420 -1.30605954
|
|
Total 1.19421672 -0.74452735 -0.80279239
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -228.52978114
|
|
Nuclear energy 161.10822978
|
|
Kinetic energy 228.60954433
|
|
One electron energy -623.42078316
|
|
Two electron energy 232.97997985
|
|
Virial quotient -1.00316273
|
|
Correlation energy -0.80279239
|
|
!RSPT2 STATE 1.2 Energy -229.332573530044
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.01126176
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.02862267
|
|
|
|
!RSPT expec <1.2|H|1.2> -229.221485944317
|
|
|
|
Correlation energy -0.82604545
|
|
!RSPT3 STATE 1.2 Energy -229.355826589123
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140
|
|
VAR BASINP GEOM BASIS MCVARS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 209.23 39.01 45.89 38.80 49.69 6.95 28.76 0.01
|
|
REAL TIME * 219.94 SEC
|
|
DISK USED * 5.79 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -229.355826589123
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-229.35582659 -229.60035563 -229.35837162 -229.60074182 -228.52978114
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|