1254 lines
53 KiB
Plaintext
1254 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1198437/molpro.4a0USxb1NN/
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Global scratch directory : /state/partition1/1198437/molpro.4a0USxb1NN/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198437/molpro.4a0USxb1NN/
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id : irsamc
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Nodes nprocs
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compute-13-0.local 1
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GA implementation: MPI file
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GA implementation (serial work in mppx): MPI file
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Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7
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default implementation of scratch files=df
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Variables initialized (1009), CPU time= 0.00 sec
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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Au calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_3au.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,30,2,2
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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,30,2,2}
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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,30,2,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.08 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 1Au calculation
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64 bit serial version DATE: 08-Feb-22 TIME: 09:08:41
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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_3au.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 = -227.32542151
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_ENERGY = -227.33689740
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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 * 0.13 0.02
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REAL TIME * 0.30 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: 1.65 SEC, REAL TIME: 2.20 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.58 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 * 9.01 8.88 0.02
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REAL TIME * 11.51 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=2
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Number of states: 1
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Number of CSFs: 70880 (114464 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: 272564
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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 17 56 0 -226.79867436 -226.79867436 -0.00000000 0.00006148 0.00000000 0.00000002 0.30E-06 5.27
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07)
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Final energy: -226.79867436
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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 0.99815
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2.1 2.00000 0.00000 1 1 s 1.00034
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3.1 2.00000 0.00000 3 2 s 0.88912
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4.1 2.00000 0.00000 1 2 s -0.61694 1 1 py -0.40193 3 2 s 0.27422 5 1 s -0.69453
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5 3 s 0.38855
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5.1 1.00000 0.00000 1 2 s 0.51675 1 1 px 0.27185 1 1 py -0.46241 3 1 px -0.68273
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6.1 1.00000 0.00000 1 1 px 0.68684 1 1 py 0.32321 3 1 py 0.53254
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7.1 1.00000 0.00000 1 1 px -0.36213 1 1 py -0.29494 3 1 px 0.48101 3 1 py 0.68950
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5 1 s -0.37350
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8.1 1.00000 0.00000 1 2 s -0.86566 1 1 px -1.10168 1 1 py 0.43848 3 2 s 0.63625
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3 4 s 0.51740 3 5 s 0.41493 3 1 px -1.00299 3 1 py 0.78563
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5 2 s -0.25997
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1.2 1.00000 0.00000 1 1 pz 0.57089 3 1 pz 0.66781
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2.2 1.00000 0.00000 1 1 pz 0.67527 3 1 pz -0.77576
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1.3 2.00000 0.00000 3 1 s 0.99829
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2.3 2.00000 0.00000 1 1 s 1.00006
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3.3 2.00000 0.00000 3 2 s 0.92223
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4.3 2.00000 0.00000 1 2 s 0.55536 1 1 py 0.51075 5 1 s 0.74333 5 3 s -0.36510
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5.3 1.00000 0.00000 1 2 s -0.47530 1 1 px -0.46243 1 1 py 0.31276 3 1 px 0.67697
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3 1 py -0.30324
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6.3 1.00000 0.00000 3 1 px 0.37827 3 1 py 0.85178
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7.3 1.00000 0.00000 1 2 s -0.89737 1 1 px 0.46652 1 1 py 0.81228 3 1 px -0.85408
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3 1 py -0.51698 3 3 px 0.25538 3 3 py 0.28916 5 3 s -0.26837
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8.3 1.00000 0.00000 1 2 s -0.58722 1 5 s -0.71603 1 1 px -1.23371 3 2 s 0.59284
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3 4 s 0.46140 3 5 s 0.56324 3 1 px -0.79178 3 1 py 0.98144
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3 3 py -0.37639
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1.4 1.00000 0.00000 1 1 pz 0.48343 3 1 pz 0.77178
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2.4 1.00000 0.00000 1 1 pz 1.01910 3 1 pz -0.93430
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 20 0.94602778
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2220 22 2200 00 -0.12584370
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2220 02 2200 20 -0.08919945
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2220 ba 2200 ab 0.07795349
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2220 ab 2200 ba 0.07795349
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2220 bb 2200 aa -0.06978120
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2220 aa 2200 bb -0.06978120
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2220 20 2200 02 -0.05693081
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2220 00 2200 22 -0.05490311
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Energy: -226.85486336
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CI Coefficients of symmetry 2
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=============================
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22a0 2a 2200 20 0.92264268
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2220 20 2a00 2a 0.19398932
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2220 22 2a00 a0 0.14579355
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22a0 2a 2ab0 20 0.06410898
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22a0 a2 2200 ba -0.06268370
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22b0 2a 2aa0 20 -0.06008862
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22a0 2a 2200 ba 0.05959276
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2a20 2a 2200 20 0.05695134
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22a0 2a 2200 02 -0.05061018
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Energy: -226.74248536
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.854863360610
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Nuclear energy 101.97681114
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Kinetic energy 226.74412435
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One electron energy -511.90655347
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Two electron energy 183.07487897
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Virial ratio 2.00048839
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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 1.2
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=====================
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!MCSCF STATE 1.2 Energy -226.742485359551
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Nuclear energy 101.97681114
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Kinetic energy 226.83704565
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One electron energy -511.83252089
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Two electron energy 183.11322439
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Virial ratio 1.99958314
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!MCSCF STATE 1.2 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 -20.60649 3 1 s 0.99815
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2.1 2.00000 -11.31820 1 1 s 1.00034
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3.1 2.00000 -1.20743 3 2 s 0.89140
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4.1 2.00000 -0.83642 1 2 s -0.61855 1 1 py -0.40241 3 2 s 0.26670 5 1 s -0.69591
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5 3 s 0.38995
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5.1 1.98093 -0.91416 1 2 s 0.50355 1 1 px 0.29662 1 1 py -0.44719 3 1 px -0.68680
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6.1 1.98398 -0.75821 1 2 s -0.25726 1 1 px 0.67185 1 1 py 0.34666 3 1 py 0.52236
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7.1 1.53595 -0.36310 1 1 px -0.35992 1 1 py -0.29120 3 1 px 0.48645 3 1 py 0.68921
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5 1 s -0.37169
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8.1 0.02051 1.02811 1 2 s -0.86662 1 1 px -1.10525 1 1 py 0.43885 3 2 s 0.63526
|
|
3 4 s 0.51783 3 5 s 0.41466 3 1 px -0.99954 3 1 py 0.78410
|
|
5 2 s -0.25975
|
|
1.2 1.95020 -0.59261 1 1 pz 0.55224 3 1 pz 0.68874
|
|
2.2 0.55076 -0.02422 1 1 pz 0.69060 3 1 pz -0.75724
|
|
1.3 2.00000 -20.60648 3 1 s 0.99829
|
|
2.3 2.00000 -11.31759 1 1 s 1.00006
|
|
3.3 2.00000 -1.19117 3 2 s 0.92257
|
|
4.3 2.00000 -0.78603 1 2 s 0.55562 1 1 py 0.51085 5 1 s 0.74356 5 3 s -0.36515
|
|
5.3 1.97954 -0.94276 1 2 s -0.46993 1 1 px -0.45990 1 1 py 0.31070 3 1 px 0.67519
|
|
3 1 py -0.32018
|
|
6.3 1.94940 -0.50865 3 1 px 0.37746 3 1 py 0.83777
|
|
7.3 0.02836 0.67319 1 2 s -0.90213 1 1 px 0.44954 1 1 py 0.81328 3 1 px -0.86815
|
|
3 1 py -0.51817 3 3 px 0.25540 3 3 py 0.28439 5 3 s -0.27209
|
|
8.3 0.01996 0.98165 1 2 s -0.57930 1 5 s -0.71429 1 1 px -1.24068 3 2 s 0.58976
|
|
3 4 s 0.46090 3 5 s 0.56257 3 1 px -0.77826 3 1 py 0.98748
|
|
3 3 py -0.37943
|
|
1.4 1.92883 -0.53291 1 1 pz 0.44553 3 1 pz 0.80570
|
|
2.4 0.07158 0.33044 1 1 pz 1.03623 3 1 pz -0.90521
|
|
|
|
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 0.94139577
|
|
2220 22 2200 00 -0.12576230
|
|
2220 02 2200 20 -0.08604868
|
|
2220 ba 2200 ab 0.07498333
|
|
2220 ab 2200 ba 0.07498333
|
|
2220 bb 2200 aa -0.06974981
|
|
2220 aa 2200 bb -0.06974981
|
|
2220 ba 2200 20 -0.06027291
|
|
2220 ab 2200 20 0.06027291
|
|
2220 00 2200 22 -0.05489689
|
|
2220 20 2200 ba -0.05432599
|
|
2220 20 2200 ab 0.05432599
|
|
2220 20 2200 02 -0.05422191
|
|
|
|
Energy: -226.85486336
|
|
|
|
|
|
CI Coefficients of symmetry 2
|
|
=============================
|
|
|
|
22a0 2a 2200 20 0.92471006
|
|
2220 20 2a00 2a 0.19423282
|
|
2220 22 2a00 a0 0.14738684
|
|
22a0 a2 2200 ba -0.06280755
|
|
22b0 2a 2aa0 20 -0.06093750
|
|
2a20 2a 2200 20 0.05756164
|
|
22a0 2a 2ab0 20 0.05296890
|
|
22a0 2a 2200 02 -0.05215176
|
|
|
|
Energy: -226.74248536
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 17.60 8.59 8.88 0.02
|
|
REAL TIME * 20.81 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 -226.85486336
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-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= 0.34D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62645480
|
|
Zeroth-order valence energy: -17.24298304
|
|
Zeroth-order total energy: -145.89262671
|
|
First-order energy: -80.96223666
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.74 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 1.04650384 -0.01395115 -226.86881451 -0.01395115 -0.55318749 0.47D-01 0.73D-01 168.48
|
|
2 1 1 1.12183245 -0.59338601 -227.44824937 -0.57943486 -0.00034191 0.54D-03 0.36D-03 411.19
|
|
3 1 1 1.12346721 -0.59744759 -227.45231096 -0.00406159 -0.00274909 0.24D-04 0.55D-05 653.61
|
|
4 1 1 1.12379476 -0.59765063 -227.45251399 -0.00020303 -0.00000072 0.88D-06 0.35D-06 895.22
|
|
5 1 1 1.12387276 -0.59767847 -227.45254183 -0.00002784 -0.00008241 0.53D-07 0.13D-07 1136.46
|
|
6 1 1 1.12388377 -0.59768195 -227.45254531 -0.00000348 -0.00000096 0.31D-08 0.92D-09 1377.47
|
|
7 1 1 1.12388738 -0.59768308 -227.45254644 -0.00000113 -0.00000347 0.22D-09 0.52D-10 1618.22
|
|
8 1 1 1.12388791 -0.59768320 -227.45254656 -0.00000012 -0.00000009 0.16D-10 0.40D-11 1858.96
|
|
9 1 1 1.12388811 -0.59768325 -227.45254661 -0.00000005 -0.00000018 0.13D-11 0.28D-12 2099.63
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12388811 -0.56051682 -227.41538018
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00684612 0.00271138
|
|
Space S -0.17059905 0.04780070
|
|
Space P -0.38307165 0.07337603
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.6% 31.5%
|
|
P 0.2% 43.1% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2099.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00271138 gnorms= 0.04780070 gnormp= 0.07337603 gnorm= 1.12388811
|
|
ecorri= -0.00684612 ecorrs= -0.17059905 ecorrp= -0.38307165 ecorr= -0.59768325
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9413958
|
|
2222202222220000 -0.1257622
|
|
222220//222200\\ -0.1208104
|
|
2222200222220020 -0.0860487
|
|
222220/\22220020 0.0852387
|
|
222220/\222200/\ -0.0802166
|
|
22222020222200/\ 0.0768292
|
|
2222200022220022 -0.0548970
|
|
2222202022220002 -0.0542221
|
|
|
|
|
|
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 0.00271138 -0.00684611 0.58308308
|
|
Singles 0.04780070 -0.17059902 -0.36382204
|
|
Pairs 0.07337603 -0.38307164 -0.81694429
|
|
Total 1.12388811 -0.56051678 -0.59768325
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85486336
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.14503509
|
|
One electron energy -511.57792414
|
|
Two electron energy 182.14856639
|
|
Virial quotient -1.00135381
|
|
Correlation energy -0.59768325
|
|
!RSPT2 STATE 1.1 Energy -227.452546609846
|
|
|
|
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> -227.406148758544
|
|
|
|
Correlation energy -0.61958311
|
|
!RSPT3 STATE 1.1 Energy -227.474446474605
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 15199.21 15181.61 8.59 8.88 0.02
|
|
REAL TIME * 15305.84 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: 2 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 14416 conf 70880 CSFs
|
|
N elec internal: 511648 conf 4187892 CSFs
|
|
N-1 el internal: 726688 conf 11827892 CSFs
|
|
N-2 el internal: 476705 conf 13819443 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.74248536
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11827892
|
|
|
|
Number of internal configurations: 1047216
|
|
Number of singly external configurations: 621934816
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 624425664
|
|
Total number of uncontracted configurations:79210790456
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62645480
|
|
Zeroth-order valence energy: -16.68478093
|
|
Zeroth-order total energy: -145.33442459
|
|
First-order energy: -81.40806077
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 76.59 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25581204 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 1.06286494 -0.01885948 -226.76134484 -0.01885948 -0.57925389 0.63D-01 0.75D-01 309.00
|
|
2 1 1 1.14135984 -0.62711695 -227.36960231 -0.60825747 -0.00086651 0.77D-03 0.41D-03 951.44
|
|
3 1 1 1.14368657 -0.63193111 -227.37441647 -0.00481415 -0.00313072 0.34D-04 0.61D-05 1593.12
|
|
4 1 1 1.14410125 -0.63217928 -227.37466464 -0.00024818 -0.00001510 0.13D-05 0.43D-06 2233.42
|
|
5 1 1 1.14420832 -0.63221688 -227.37470223 -0.00003759 -0.00009832 0.89D-07 0.15D-07 2872.88
|
|
6 1 1 1.14422289 -0.63222146 -227.37470682 -0.00000459 -0.00000158 0.57D-08 0.12D-08 3511.13
|
|
7 1 1 1.14422802 -0.63222307 -227.37470843 -0.00000161 -0.00000439 0.46D-09 0.64D-10 4149.95
|
|
8 1 1 1.14422875 -0.63222324 -227.37470860 -0.00000017 -0.00000013 0.38D-10 0.55D-11 4788.45
|
|
9 1 1 1.14422906 -0.63222332 -227.37470868 -0.00000008 -0.00000024 0.36D-11 0.36D-12 5426.00
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14422906 -0.58895460 -227.33143996
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00809969 0.00374806
|
|
Space S -0.19717363 0.06553786
|
|
Space P -0.38368128 0.07494314
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.1%
|
|
S 11.2% 62.8%
|
|
P 0.2% 19.7% 0.0%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5426.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00374806 gnorms= 0.06553786 gnormp= 0.07494314 gnorm= 1.14422906
|
|
ecorri= -0.00809969 ecorrs= -0.19717363 ecorrp= -0.38368128 ecorr= -0.63222332
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/02/22220020 0.9247101
|
|
22222020222/002/ 0.1942325
|
|
22222022222/00/0 0.1473872
|
|
2222/0/2222200\/ -0.0725810
|
|
2222/02/222/\020 0.0611632
|
|
222220//222/002\ 0.0576214
|
|
222/202/22220020 0.0575612
|
|
2222/02/22220002 -0.0521517
|
|
|
|
|
|
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 0.00374806 -0.00809969 0.61483376
|
|
Singles 0.06553786 -0.19717359 -0.42331872
|
|
Pairs 0.07494314 -0.38368127 -0.82373836
|
|
Total 1.14422906 -0.58895455 -0.63222332
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.74248536
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.18746675
|
|
One electron energy -511.41114979
|
|
Two electron energy 182.05962998
|
|
Virial quotient -1.00082417
|
|
Correlation energy -0.63222332
|
|
!RSPT2 STATE 1.2 Energy -227.374708679310
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -227.300256627342
|
|
|
|
Correlation energy -0.63821810
|
|
!RSPT3 STATE 1.2 Energy -227.380703461887
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 52243.91 37044.70 15181.61 8.59 8.88 0.02
|
|
REAL TIME * 52550.46 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
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|
|
|
|
|
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 -226.85486336
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|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions: 6047736
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|
|
|
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
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|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.34D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62645480
|
|
Zeroth-order valence energy: -11.85086939
|
|
Zeroth-order total energy: -140.50051305
|
|
First-order energy: -86.35435031
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|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.69 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.
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|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 1 1.04474943 -0.01342483 -226.86828819 -0.01342483 -0.55038831 0.45D-01 0.73D-01 167.27
|
|
2 1 1 1.11959305 -0.58987697 -227.44474033 -0.57645214 -0.00036679 0.49D-03 0.35D-03 409.86
|
|
3 1 1 1.12111841 -0.59379608 -227.44865944 -0.00391911 -0.00265948 0.22D-04 0.52D-05 651.28
|
|
4 1 1 1.12143672 -0.59399072 -227.44885408 -0.00019464 -0.00000373 0.75D-06 0.32D-06 892.88
|
|
5 1 1 1.12150876 -0.59401642 -227.44887978 -0.00002570 -0.00007772 0.44D-07 0.12D-07 1134.93
|
|
6 1 1 1.12151924 -0.59401972 -227.44888308 -0.00000330 -0.00000113 0.24D-08 0.82D-09 1377.20
|
|
7 1 1 1.12152249 -0.59402074 -227.44888410 -0.00000102 -0.00000318 0.16D-09 0.45D-10 1618.67
|
|
8 1 1 1.12152298 -0.59402085 -227.44888421 -0.00000011 -0.00000010 0.11D-10 0.34D-11 1859.94
|
|
9 1 1 1.12152316 -0.59402089 -227.44888425 -0.00000004 -0.00000016 0.83D-12 0.23D-12 2101.38
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12152316 -0.55756395 -227.41242731
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|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00670872 0.00258115
|
|
Space S -0.16861920 0.04604080
|
|
Space P -0.38223603 0.07290120
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.7% 31.5%
|
|
P 0.2% 43.1% 0.0%
|
|
|
|
Initialization: 2.2%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2101.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00258115 gnorms= 0.04604080 gnormp= 0.07290120 gnorm= 1.12152316
|
|
ecorri= -0.00670872 ecorrs= -0.16861920 ecorrp= -0.38223603 ecorr= -0.59402089
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9413958
|
|
2222202222220000 -0.1257622
|
|
222220//222200\\ -0.1208104
|
|
2222200222220020 -0.0860487
|
|
222220/\22220020 0.0852387
|
|
222220/\222200/\ -0.0802166
|
|
22222020222200/\ 0.0768292
|
|
2222200022220022 -0.0548970
|
|
2222202022220002 -0.0542221
|
|
|
|
|
|
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 0.00258115 -0.00670871 0.57972611
|
|
Singles 0.04604080 -0.16861918 -0.35928908
|
|
Pairs 0.07290120 -0.38223602 -0.81445792
|
|
Total 1.12152316 -0.55756391 -0.59402089
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85486336
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.13619020
|
|
One electron energy -511.56581454
|
|
Two electron energy 182.14011915
|
|
Virial quotient -1.00137668
|
|
Correlation energy -0.59402089
|
|
!RSPT2 STATE 1.1 Energy -227.448884253837
|
|
|
|
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> -227.407419364867
|
|
|
|
Correlation energy -0.61970436
|
|
!RSPT3 STATE 1.1 Energy -227.474567724041
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 67599.17 15355.25 37044.70 15181.61 8.59 8.88 0.02
|
|
REAL TIME * 68006.27 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: 2 Triplet
|
|
Number of electrons: 30
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 1001
|
|
|
|
Reference space: 14416 conf 70880 CSFs
|
|
N elec internal: 511648 conf 4187892 CSFs
|
|
N-1 el internal: 726688 conf 11827892 CSFs
|
|
N-2 el internal: 476705 conf 13819443 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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.74248536
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01
|
|
Number of N-2 electron functions: 256
|
|
Number of N-1 electron functions:11827892
|
|
|
|
Number of internal configurations: 1047216
|
|
Number of singly external configurations: 621934816
|
|
Number of doubly external configurations: 1443632
|
|
Total number of contracted configurations: 624425664
|
|
Total number of uncontracted configurations:79210790456
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62645480
|
|
Zeroth-order valence energy: -11.53123852
|
|
Zeroth-order total energy: -140.18088219
|
|
First-order energy: -86.56160317
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 80.27 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:25581204 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 1.05483676 -0.01645103 -226.75893639 -0.01645103 -0.56871761 0.55D-01 0.73D-01 320.46
|
|
2 1 1 1.13112299 -0.61312897 -227.35561433 -0.59667795 -0.00073341 0.61D-03 0.36D-03 974.61
|
|
3 1 1 1.13298080 -0.61742367 -227.35990903 -0.00429469 -0.00283743 0.25D-04 0.53D-05 1628.68
|
|
4 1 1 1.13333699 -0.61763601 -227.36012137 -0.00021234 -0.00001004 0.88D-06 0.34D-06 2283.84
|
|
5 1 1 1.13341896 -0.61766492 -227.36015028 -0.00002891 -0.00008330 0.51D-07 0.12D-07 2934.55
|
|
6 1 1 1.13343022 -0.61766845 -227.36015381 -0.00000353 -0.00000115 0.28D-08 0.83D-09 3587.72
|
|
7 1 1 1.13343379 -0.61766957 -227.36015493 -0.00000112 -0.00000343 0.19D-09 0.43D-10 4242.34
|
|
8 1 1 1.13343429 -0.61766969 -227.36015505 -0.00000012 -0.00000009 0.13D-10 0.33D-11 4895.97
|
|
9 1 1 1.13343448 -0.61766973 -227.36015509 -0.00000004 -0.00000017 0.10D-11 0.21D-12 5546.40
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13343448 -0.57763939 -227.32012475
|
|
|
|
Energy contributions for state 1.2:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00759811 0.00315030
|
|
Space S -0.18909682 0.05690236
|
|
Space P -0.38094446 0.07338182
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.2%
|
|
S 11.2% 62.4%
|
|
P 0.2% 20.1% 0.0%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5546.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00315030 gnorms= 0.05690236 gnormp= 0.07338182 gnorm= 1.13343448
|
|
ecorri= -0.00759811 ecorrs= -0.18909682 ecorrp= -0.38094446 ecorr= -0.61766973
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/02/22220020 0.9247101
|
|
22222020222/002/ 0.1942325
|
|
22222022222/00/0 0.1473872
|
|
2222/0/2222200\/ -0.0725810
|
|
2222/02/222/\020 0.0611632
|
|
222220//222/002\ 0.0576214
|
|
222/202/22220020 0.0575612
|
|
2222/02/22220002 -0.0521517
|
|
|
|
|
|
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 0.00315030 -0.00759810 0.60142038
|
|
Singles 0.05690236 -0.18909680 -0.40440239
|
|
Pairs 0.07338182 -0.38094445 -0.81468772
|
|
Total 1.13343448 -0.57763935 -0.61766973
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.74248536
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.19180655
|
|
One electron energy -511.43525709
|
|
Two electron energy 182.09829086
|
|
Virial quotient -1.00074100
|
|
Correlation energy -0.61766973
|
|
!RSPT2 STATE 1.2 Energy -227.360155091881
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.2|H|1.2> -227.304944744178
|
|
|
|
Correlation energy -0.63751087
|
|
!RSPT3 STATE 1.2 Energy -227.379996225283
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 104893.82 37294.65 15355.25 37044.70 15181.61 8.59 8.88 0.02
|
|
REAL TIME * 105510.76 SEC
|
|
DISK USED * 23.89 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.379996225283
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.37999623 -227.47456772 -227.38070346 -227.47444647 -226.74248536
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|