1238 lines
52 KiB
Plaintext
1238 lines
52 KiB
Plaintext
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Working directory : /state/partition2/1198863/molpro.ytQMAgduT9/
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Global scratch directory : /state/partition2/1198863/molpro.ytQMAgduT9/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1198863/molpro.ytQMAgduT9/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bu calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_3bu.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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6
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 1.21360282 0.75840215 0.00000000
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C -1.21360282 -0.75840215 0.00000000
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O 3.25581408 -0.26453186 0.00000000
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O -3.25581408 0.26453186 0.00000000
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H 0.96135276 2.81883243 0.00000000
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H -0.96135276 -2.81883243 0.00000000}
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BASIS=AVTZ
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INT
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{MULTI
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occ,8,2,8,2
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closed,4,0,4,0
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wf,30,1,0
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wf,30,3,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,30,1,0}
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{RS3,shift=0.3
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wf,30,3,2}
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{RS3,shift=0.3,ipea=0.25
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wf,30,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,30,3,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 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 * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bu calculation
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64 bit serial version DATE: 10-Feb-22 TIME: 14:26:25
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 8000 MW
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Total memory per node: 8000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 8000.0 MW
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Permanent file 2 glyoxal_sa2cas12_avtz_3bu.wfu assigned. Implementation=df Size= 24.85 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 = 30.00000000
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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 = 0.00000000
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_HOMO = 7.10000000
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_EHOMO = -0.43490371
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_LUMO = 2.20000000
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_ELUMO = 0.04980614
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_ENERGC = -227.22884750
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_ENERGY = -227.23823908
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 101.97681114
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2143.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 30-Sep-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/GLYOXAL/molpro.xml
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_PGROUP = C2h
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_TIME = 14:13:16
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_TRDMX = -0.00000000
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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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.47 SEC
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DISK USED * 36.33 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 C2h
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 1.213602820 0.758402150 0.000000000
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2 C 6.00 -1.213602820 -0.758402150 0.000000000
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3 O 8.00 3.255814080 -0.264531860 0.000000000
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4 O 8.00 -3.255814080 0.264531860 0.000000000
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5 H 1.00 0.961352760 2.818832430 0.000000000
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6 H 1.00 -0.961352760 -2.818832430 0.000000000
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Bond lengths in Bohr (Angstrom)
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1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824
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( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370)
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Bond angles
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1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591
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3-1-5 123.58582910 4-2-6 123.58582910
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NUCLEAR CHARGE: 30
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NUMBER OF PRIMITIVE AOS: 322
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NUMBER OF SYMMETRY AOS: 282
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NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg )
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NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg )
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NUCLEAR REPULSION ENERGY 101.97681114
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Eigenvalues of metric
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1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02
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2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01
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3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02
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4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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645.399 MB (compressed) written to integral file ( 66.5%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.67 SEC, REAL TIME: 2.30 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 1.73 SEC
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FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 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 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
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2143
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 9.03 8.91 0.01
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REAL TIME * 12.11 SEC
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DISK USED * 1.67 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: 8 ( 4 0 4 0 )
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Number of active orbitals: 12 ( 4 2 4 2 )
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Number of external orbitals: 210 ( 68 37 68 37 )
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State symmetry 1
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Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 42756 (156832 determinants, 627264 intermediate states)
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State symmetry 2
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Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=3
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Number of states: 1
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Number of CSFs: 70840 (114376 determinants, 457380 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1)
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual )
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Total number of variables: 272476
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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 22 70 0 -226.75533284 -226.75533284 -0.00000000 0.00006820 0.00000001 0.00000003 0.32E-05 6.35
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07)
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Final energy: -226.75533284
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 3 1 s 0.99812
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2.1 2.00000 0.00000 1 1 s 1.00032
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3.1 2.00000 0.00000 3 2 s 0.90660 3 1 px 0.25023
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4.1 2.00000 0.00000 1 2 s -0.51833 1 1 py -0.50885 5 1 s -0.77627 5 3 s 0.41010
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5.1 1.00000 0.00000 1 2 s -0.62433 1 1 py 0.46597 3 1 px 0.62023
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6.1 1.00000 0.00000 1 1 px 0.74063 3 1 py 0.51546
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7.1 1.00000 0.00000 1 1 px -0.36129 3 1 px 0.51994 3 1 py 0.70197
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8.1 1.00000 0.00000 1 2 s -0.88809 1 1 px -1.11165 1 1 py 0.43019 3 2 s 0.66261
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3 4 s 0.51870 3 5 s 0.41702 3 1 px -0.98258 3 1 py 0.78213
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5 2 s -0.26613
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1.2 1.00000 0.00000 1 1 pz 0.57244 3 1 pz 0.66509
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2.2 1.00000 0.00000 1 1 pz 0.69686 3 1 pz -0.78516
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1.3 2.00000 0.00000 3 1 s 0.99826
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2.3 2.00000 0.00000 1 1 s 1.00007
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3.3 2.00000 0.00000 3 2 s 0.92135
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4.3 2.00000 0.00000 1 2 s 0.52977 1 1 py 0.52238 5 1 s 0.72987 5 3 s -0.35367
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5.3 1.00000 0.00000 1 2 s -0.49107 1 1 px -0.45805 1 1 py 0.29743 3 1 px 0.67029
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3 1 py -0.30661
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6.3 1.00000 0.00000 3 1 px 0.37939 3 1 py 0.83819 5 1 s -0.25479
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7.3 1.00000 0.00000 1 2 s -1.05316 1 1 px 0.63196 1 1 py 0.81643 3 1 px -0.77137
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3 1 py -0.42109 5 3 s -0.29360
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8.3 1.00000 0.00000 1 2 s -0.54023 1 5 s -0.72885 1 1 px -1.32893 3 2 s 0.62246
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3 4 s 0.48521 3 5 s 0.58428 3 1 px -0.81979 3 1 py 0.92491
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3 3 py -0.33231
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1.4 1.00000 0.00000 1 1 pz 0.49206 3 1 pz 0.78251
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2.4 1.00000 0.00000 1 1 pz 1.05282 3 1 pz -0.81335
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 20 0.94281250
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2220 22 2200 00 -0.13185994
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2220 02 2200 20 -0.08902744
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2220 ba 2200 ab 0.08232958
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2220 ab 2200 ba 0.08232958
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2220 bb 2200 aa -0.07351821
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2220 aa 2200 bb -0.07351821
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2220 20 2200 02 -0.05980011
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2220 00 2200 22 -0.05898003
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Energy: -226.85560903
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CI Coefficients of symmetry 3
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=============================
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2220 2a 2200 a0 0.90172085
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2220 a0 2200 2a -0.31775865
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2220 a2 2200 a0 -0.11671587
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2220 a2 2200 0a 0.11458397
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2220 0a 2200 a2 -0.07965498
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2220 2a 2200 0a -0.07631979
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22b0 aa 22a0 20 -0.05433647
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Energy: -226.65505665
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.855609028052
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Nuclear energy 101.97681114
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Kinetic energy 226.72993806
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One electron energy -511.88198784
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Two electron energy 183.04956767
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Virial ratio 2.00055428
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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Results for state 1.3
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=====================
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!MCSCF STATE 1.3 Energy -226.655056650822
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Nuclear energy 101.97681114
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Kinetic energy 227.20226084
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One electron energy -511.74718314
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Two electron energy 183.11531535
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Virial ratio 1.99759155
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!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
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Dipole moment /Debye 0.00000000 0.00000000 0.00000000
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State-averaged charge density matrix saved on record 2142.2 (density set 1)
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No non-zero expectation values
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PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
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==========================================
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 -20.60738 3 1 s 0.99812
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2.1 2.00000 -11.31151 1 1 s 1.00032
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3.1 2.00000 -1.18589 3 2 s 0.90811 3 1 px 0.25027
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4.1 2.00000 -0.76955 1 2 s -0.51918 1 1 py -0.50924 5 1 s -0.77724 5 3 s 0.41116
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5.1 1.98401 -0.96839 1 2 s -0.60750 1 1 py 0.45132 3 1 px 0.63729
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6.1 1.98577 -0.77674 1 2 s -0.25464 1 1 px 0.71751 3 1 py 0.52999
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7.1 1.98833 -0.46766 1 2 s 0.26044 1 1 px -0.37955 3 1 px 0.51882 3 1 py 0.68803
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5 1 s -0.25002
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8.1 0.01909 1.02781 1 2 s -0.88847 1 1 px -1.11561 1 1 py 0.43022 3 2 s 0.66148
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3 4 s 0.51910 3 5 s 0.41668 3 1 px -0.97951 3 1 py 0.78016
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5 2 s -0.26592
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1.2 1.88634 -0.55366 1 1 pz 0.58259 3 1 pz 0.65352
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2.2 0.51094 -0.00195 1 1 pz 0.68839 3 1 pz -0.79482
|
|
1.3 2.00000 -20.60736 3 1 s 0.99826
|
|
2.3 2.00000 -11.31109 1 1 s 1.00007
|
|
3.3 2.00000 -1.17953 3 2 s 0.92195
|
|
4.3 2.00000 -0.78636 1 2 s 0.53022 1 1 py 0.52255 5 1 s 0.73030 5 3 s -0.35374
|
|
5.3 1.98144 -0.96271 1 2 s -0.48349 1 1 px -0.45678 1 1 py 0.29287 3 1 px 0.67591
|
|
3 1 py -0.31028
|
|
6.3 1.99116 -0.54575 3 1 px 0.38320 3 1 py 0.84164 5 1 s -0.25426
|
|
7.3 0.02979 0.64136 1 2 s -1.06322 1 1 px 0.61366 1 1 py 0.81983 3 1 px -0.77652
|
|
3 1 py -0.40661 5 3 s -0.29496
|
|
8.3 0.01825 0.99777 1 2 s -0.52810 1 5 s -0.72718 1 1 px -1.33890 3 2 s 0.61882
|
|
3 4 s 0.48502 3 5 s 0.58389 3 1 px -0.80847 3 1 py 0.92703
|
|
3 3 py -0.33519
|
|
1.4 1.50105 -0.45351 1 1 pz 0.46402 3 1 pz 0.80376
|
|
2.4 0.10384 0.29423 1 1 pz 1.06548 3 1 pz -0.79235
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2220 20 2200 20 0.94127293
|
|
2220 22 2200 00 -0.13194561
|
|
2220 02 2200 20 -0.08921826
|
|
2220 ba 2200 ab 0.08227215
|
|
2220 ab 2200 ba 0.08227215
|
|
2220 bb 2200 aa -0.07355254
|
|
2220 aa 2200 bb -0.07355254
|
|
2220 00 2200 22 -0.05899733
|
|
2220 20 2200 02 -0.05802982
|
|
|
|
Energy: -226.85560903
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
2220 2a 2200 a0 0.90505808
|
|
2220 a0 2200 2a -0.31707585
|
|
2220 a2 2200 0a 0.11076395
|
|
2220 a2 2200 a0 -0.10728839
|
|
2220 0a 2200 a2 -0.08001149
|
|
22b0 aa 22a0 20 -0.05544026
|
|
2220 2a 2200 0a -0.05345984
|
|
|
|
Energy: -226.65505665
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 18.58 9.54 8.91 0.01
|
|
REAL TIME * 22.62 SEC
|
|
DISK USED * 1.67 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85560903
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
|
|
|
|
Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 320031986
|
|
Total number of uncontracted configurations:38730269050
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62695605
|
|
Zeroth-order valence energy: -17.24341647
|
|
Zeroth-order total energy: -145.89356139
|
|
First-order energy: -80.96204764
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.77 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04648457 -0.01394537 -226.86955440 -0.01394537 -0.55340790 0.46D-01 0.73D-01 176.11
|
|
2 1 1 1.12190260 -0.59362636 -227.44923538 -0.57968099 -0.00046790 0.54D-03 0.34D-03 426.04
|
|
3 1 1 1.12350819 -0.59757070 -227.45317973 -0.00394434 -0.00266733 0.24D-04 0.54D-05 674.34
|
|
4 1 1 1.12383772 -0.59777314 -227.45338217 -0.00020244 -0.00000819 0.90D-06 0.34D-06 923.73
|
|
5 1 1 1.12391692 -0.59780146 -227.45341049 -0.00002831 -0.00008115 0.56D-07 0.14D-07 1176.17
|
|
6 1 1 1.12392837 -0.59780508 -227.45341411 -0.00000363 -0.00000127 0.33D-08 0.10D-08 1431.06
|
|
7 1 1 1.12393222 -0.59780629 -227.45341532 -0.00000121 -0.00000353 0.25D-09 0.62D-10 1684.80
|
|
8 1 1 1.12393280 -0.59780643 -227.45341546 -0.00000014 -0.00000011 0.18D-10 0.49D-11 1932.43
|
|
9 1 1 1.12393303 -0.59780648 -227.45341551 -0.00000005 -0.00000019 0.16D-11 0.37D-12 2181.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12393303 -0.56062658 -227.41623560
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00638183 0.00258449
|
|
Space S -0.16949777 0.04787684
|
|
Space P -0.38474698 0.07347169
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.3% 30.8%
|
|
P 0.2% 44.1% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2182.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00258449 gnorms= 0.04787684 gnormp= 0.07347169 gnorm= 1.12393303
|
|
ecorri= -0.00638183 ecorrs= -0.16949777 ecorrp= -0.38474698 ecorr= -0.59780648
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9412729
|
|
2222202222220000 -0.1319455
|
|
222220//222200\\ -0.1273971
|
|
222220/\222200/\ -0.0909915
|
|
2222200222220020 -0.0892186
|
|
22222020222200/\ 0.0661763
|
|
2222200022220022 -0.0589975
|
|
2222202022220002 -0.0580303
|
|
|
|
|
|
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 0.00258449 -0.00638182 0.58419632
|
|
Singles 0.04787684 -0.16949774 -0.36147718
|
|
Pairs 0.07347169 -0.38474697 -0.82052562
|
|
Total 1.12393303 -0.56062653 -0.59780648
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85560903
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.15058826
|
|
One electron energy -511.56667225
|
|
Two electron energy 182.13644560
|
|
Virial quotient -1.00133316
|
|
Correlation energy -0.59780648
|
|
!RSPT2 STATE 1.1 Energy -227.453415512379
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -227.406046797193
|
|
|
|
Correlation energy -0.61865520
|
|
!RSPT3 STATE 1.1 Energy -227.474264228478
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 15769.19 15750.62 9.54 8.91 0.01
|
|
REAL TIME * 15896.34 SEC
|
|
DISK USED * 12.54 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: 3 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 14660 conf 70840 CSFs
|
|
N elec internal: 511654 conf 4187898 CSFs
|
|
N-1 el internal: 728808 conf 11830204 CSFs
|
|
N-2 el internal: 482033 conf 13823267 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.65505665
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11830204
|
|
|
|
Number of internal configurations: 1047228
|
|
Number of singly external configurations: 621895244
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 624386104
|
|
Total number of uncontracted configurations:79230675651
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62695605
|
|
Zeroth-order valence energy: -16.60079555
|
|
Zeroth-order total energy: -145.25094046
|
|
First-order energy: -81.40411619
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 83.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25594790 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 1.05592097 -0.01677629 -226.67183294 -0.01677629 -0.56956743 0.56D-01 0.75D-01 336.00
|
|
2 1 1 1.13317033 -0.61297462 -227.26803127 -0.59619833 -0.00020183 0.75D-03 0.37D-03 1000.26
|
|
3 1 1 1.13535185 -0.61754494 -227.27260159 -0.00457032 -0.00304852 0.36D-04 0.64D-05 1659.59
|
|
4 1 1 1.13573097 -0.61778472 -227.27284137 -0.00023978 0.00001011 0.20D-05 0.42D-06 2312.58
|
|
5 1 1 1.13584338 -0.61782455 -227.27288120 -0.00003983 -0.00010249 0.17D-06 0.18D-07 2961.27
|
|
6 1 1 1.13585611 -0.61782868 -227.27288533 -0.00000413 0.00000041 0.19D-07 0.14D-08 3613.35
|
|
7 1 1 1.13586232 -0.61783062 -227.27288727 -0.00000194 -0.00000512 0.24D-08 0.86D-10 4260.98
|
|
8 1 1 1.13586286 -0.61783074 -227.27288739 -0.00000012 0.00000010 0.41D-09 0.75D-11 4909.12
|
|
9 1 1 1.13586331 -0.61783086 -227.27288751 -0.00000012 -0.00000034 0.61D-10 0.64D-12 5564.25
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13586331 -0.57707186 -227.23212851
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00619102 0.00280589
|
|
Space S -0.18431521 0.05759885
|
|
Space P -0.38656563 0.07545857
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 11.1% 61.7%
|
|
P 0.2% 20.7% 0.0%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5564.3 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00280589 gnorms= 0.05759885 gnormp= 0.07545857 gnorm= 1.13586331
|
|
ecorri= -0.00619102 ecorrs= -0.18431521 ecorrp= -0.38656563 ecorr= -0.61783086
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222200/0 0.9050582
|
|
222220/02222002/ -0.3170757
|
|
222220/22222000/ 0.1107638
|
|
222220/2222200/0 -0.1072882
|
|
2222200/222200/2 -0.0800112
|
|
2222202/2222000/ -0.0534603
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00280589 -0.00619102 0.60457423
|
|
Singles 0.05759885 -0.18431520 -0.39466703
|
|
Pairs 0.07545857 -0.38656562 -0.82773805
|
|
Total 1.13586331 -0.57707183 -0.61783086
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.65505665
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.52674671
|
|
One electron energy -511.30982219
|
|
Two electron energy 182.06012354
|
|
Virial quotient -0.99888427
|
|
Correlation energy -0.61783086
|
|
!RSPT2 STATE 1.3 Energy -227.272887508338
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -227.210077846579
|
|
|
|
Correlation energy -0.63042823
|
|
!RSPT3 STATE 1.3 Energy -227.285484879581
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 54167.48 38398.28 15750.62 9.54 8.91 0.01
|
|
REAL TIME * 54520.41 SEC
|
|
DISK USED * 23.89 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: 30
|
|
Maximum number of shells: 8
|
|
Maximum number of spin couplings: 429
|
|
|
|
Reference space: 14786 conf 42756 CSFs
|
|
N elec internal: 514426 conf 2312310 CSFs
|
|
N-1 el internal: 729448 conf 6047736 CSFs
|
|
N-2 el internal: 484337 conf 6754235 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.85560903
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
|
|
|
|
Number of internal configurations: 579642
|
|
Number of singly external configurations: 318008712
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 320031986
|
|
Total number of uncontracted configurations:38730269050
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62695605
|
|
Zeroth-order valence energy: -11.85472527
|
|
Zeroth-order total energy: -140.50487018
|
|
First-order energy: -86.35073884
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.93 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04474548 -0.01342364 -226.86903267 -0.01342364 -0.55056348 0.45D-01 0.73D-01 178.17
|
|
2 1 1 1.11962859 -0.59004139 -227.44565041 -0.57661774 -0.00047451 0.50D-03 0.33D-03 435.54
|
|
3 1 1 1.12112844 -0.59384360 -227.44945262 -0.00380221 -0.00257753 0.21D-04 0.51D-05 691.73
|
|
4 1 1 1.12144688 -0.59403699 -227.44964602 -0.00019339 -0.00000992 0.77D-06 0.32D-06 946.86
|
|
5 1 1 1.12151998 -0.59406311 -227.44967214 -0.00002612 -0.00007641 0.46D-07 0.13D-07 1199.63
|
|
6 1 1 1.12153077 -0.59406651 -227.44967554 -0.00000340 -0.00000135 0.26D-08 0.91D-09 1452.75
|
|
7 1 1 1.12153423 -0.59406760 -227.44967663 -0.00000109 -0.00000323 0.18D-09 0.54D-10 1702.75
|
|
8 1 1 1.12153476 -0.59406773 -227.44967675 -0.00000012 -0.00000012 0.13D-10 0.42D-11 1950.67
|
|
9 1 1 1.12153496 -0.59406777 -227.44967680 -0.00000005 -0.00000017 0.10D-11 0.31D-12 2205.71
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12153496 -0.55760729 -227.41321631
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00624291 0.00244933
|
|
Space S -0.16746242 0.04608531
|
|
Space P -0.38390196 0.07300032
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 16.2% 30.6%
|
|
P 0.2% 44.4% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2205.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00244933 gnorms= 0.04608531 gnormp= 0.07300032 gnorm= 1.12153496
|
|
ecorri= -0.00624291 ecorrs= -0.16746242 ecorrp= -0.38390196 ecorr= -0.59406777
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9412729
|
|
2222202222220000 -0.1319455
|
|
222220//222200\\ -0.1273971
|
|
222220/\222200/\ -0.0909915
|
|
2222200222220020 -0.0892186
|
|
22222020222200/\ 0.0661763
|
|
2222200022220022 -0.0589975
|
|
2222202022220002 -0.0580303
|
|
|
|
|
|
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 0.00244933 -0.00624290 0.58076550
|
|
Singles 0.04608531 -0.16746240 -0.35682468
|
|
Pairs 0.07300032 -0.38390194 -0.81800860
|
|
Total 1.12153496 -0.55760724 -0.59406777
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85560903
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.14102340
|
|
One electron energy -511.55269409
|
|
Two electron energy 182.12620615
|
|
Virial quotient -1.00135886
|
|
Correlation energy -0.59406777
|
|
!RSPT2 STATE 1.1 Energy -227.449676800694
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -227.407473025427
|
|
|
|
Correlation energy -0.61893478
|
|
!RSPT3 STATE 1.1 Energy -227.474543803105
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 70233.31 16065.83 38398.28 15750.62 9.54 8.91 0.01
|
|
REAL TIME * 70693.34 SEC
|
|
DISK USED * 23.89 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: 3 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 14660 conf 70840 CSFs
|
|
N elec internal: 511654 conf 4187898 CSFs
|
|
N-1 el internal: 728808 conf 11830204 CSFs
|
|
N-2 el internal: 482033 conf 13823267 CSFs
|
|
|
|
Number of electrons in valence space: 22
|
|
Maximum number of open shell orbitals in reference space: 10
|
|
Maximum number of open shell orbitals in internal spaces: 14
|
|
|
|
|
|
Number of core orbitals: 4 ( 2 0 2 0 )
|
|
Number of closed-shell orbitals: 4 ( 2 0 2 0 )
|
|
Number of active orbitals: 12 ( 4 2 4 2 )
|
|
Number of external orbitals: 210 ( 68 37 68 37 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 7
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.65505665
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11830204
|
|
|
|
Number of internal configurations: 1047228
|
|
Number of singly external configurations: 621895244
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 624386104
|
|
Total number of uncontracted configurations:79230675651
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62695605
|
|
Zeroth-order valence energy: -11.45291831
|
|
Zeroth-order total energy: -140.10306322
|
|
First-order energy: -86.55199343
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 82.31 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25594790 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 1.04934654 -0.01480396 -226.66986061 -0.01480396 -0.56064367 0.49D-01 0.74D-01 336.41
|
|
2 1 1 1.12496196 -0.60148724 -227.25654389 -0.58668328 -0.00029760 0.60D-03 0.34D-03 995.79
|
|
3 1 1 1.12676704 -0.60562867 -227.26068532 -0.00414143 -0.00278646 0.26D-04 0.56D-05 1653.64
|
|
4 1 1 1.12711426 -0.60584139 -227.26089804 -0.00021272 -0.00000202 0.10D-05 0.35D-06 2311.39
|
|
5 1 1 1.12720205 -0.60587252 -227.26092917 -0.00003112 -0.00008648 0.64D-07 0.14D-07 2969.71
|
|
6 1 1 1.12721367 -0.60587620 -227.26093285 -0.00000369 -0.00000083 0.41D-08 0.10D-08 3628.06
|
|
7 1 1 1.12721787 -0.60587752 -227.26093417 -0.00000132 -0.00000381 0.32D-09 0.59D-10 4281.63
|
|
8 1 1 1.12721843 -0.60587765 -227.26093430 -0.00000013 -0.00000007 0.26D-10 0.46D-11 4928.77
|
|
9 1 1 1.12721867 -0.60587771 -227.26093436 -0.00000006 -0.00000021 0.24D-11 0.33D-12 5584.05
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12721867 -0.56771211 -227.22276876
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00581955 0.00240775
|
|
Space S -0.17796154 0.05086553
|
|
Space P -0.38393102 0.07394540
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 11.1% 62.0%
|
|
P 0.2% 20.4% 0.0%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5584.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00240775 gnorms= 0.05086553 gnormp= 0.07394540 gnorm= 1.12721867
|
|
ecorri= -0.00581955 ecorrs= -0.17796154 ecorrp= -0.38393102 ecorr= -0.60587771
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222200/0 0.9050582
|
|
222220/02222002/ -0.3170757
|
|
222220/22222000/ 0.1107638
|
|
222220/2222200/0 -0.1072882
|
|
2222200/222200/2 -0.0800112
|
|
2222202/2222000/ -0.0534603
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00240775 -0.00581954 0.59345611
|
|
Singles 0.05086553 -0.17796151 -0.37985071
|
|
Pairs 0.07394540 -0.38393101 -0.81948312
|
|
Total 1.12721867 -0.56771206 -0.60587771
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.65505665
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.53366147
|
|
One electron energy -511.33722977
|
|
Two electron energy 182.09948428
|
|
Virial quotient -0.99880138
|
|
Correlation energy -0.60587771
|
|
!RSPT2 STATE 1.3 Energy -227.260934358720
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.3|H|1.3> -227.213392910321
|
|
|
|
Correlation energy -0.62936707
|
|
!RSPT3 STATE 1.3 Energy -227.284423719122
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF
|
|
2143
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 109014.54 38781.23 16065.83 38398.28 15750.62 9.54 8.91 0.01
|
|
REAL TIME * 109686.30 SEC
|
|
DISK USED * 23.89 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.284423719122
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.28442372 -227.47454380 -227.28548488 -227.47426423 -226.65505665
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|