1253 lines
53 KiB
Plaintext
1253 lines
53 KiB
Plaintext
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Working directory : /state/partition1/1198765/molpro.KV5wBkNN8W/
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Global scratch directory : /state/partition1/1198765/molpro.KV5wBkNN8W/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198765/molpro.KV5wBkNN8W/
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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= 0.01 sec
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***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bg calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_3bg.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,30,4,2
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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,30,4,2}
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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,30,4,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.10 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bg calculation
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64 bit serial version DATE: 09-Feb-22 TIME: 15:00:40
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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_3bg.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 = -227.27021275
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_ENERGY = -227.28207160
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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 * 0.30 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: 1.66 SEC, REAL TIME: 2.20 SEC
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SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.21 SEC, REAL TIME: 1.57 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 * 8.99 8.87 0.01
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REAL TIME * 11.58 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=4
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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 20 70 0 -226.76957725 -226.76957725 -0.00000000 0.00005816 0.00000001 0.00000002 0.65E-06 6.17
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07)
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Final energy: -226.76957725
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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 1.00032
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3.1 2.00000 0.00000 3 2 s 0.90879 3 1 px 0.26737
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4.1 2.00000 0.00000 1 2 s -0.52557 1 1 py -0.49900 5 1 s -0.77111 5 3 s 0.40689
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5.1 1.00000 0.00000 1 2 s -0.62171 1 1 py 0.47838 3 1 px 0.62488
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6.1 1.00000 0.00000 1 1 px 0.75406 3 1 px -0.25401 3 1 py 0.51208
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7.1 1.00000 0.00000 1 2 s 0.25354 1 1 px -0.34409 3 1 px 0.47839 3 1 py 0.72218
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5 1 s -0.26686
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8.1 1.00000 0.00000 1 2 s -0.88784 1 1 px -1.12992 1 1 py 0.45239 3 2 s 0.63699
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3 4 s 0.53165 3 5 s 0.44021 3 1 px -1.01466 3 1 py 0.73154
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5 2 s -0.27157
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1.2 1.00000 0.00000 1 1 pz 0.57353 3 1 pz 0.66529
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2.2 1.00000 0.00000 1 1 pz 0.69497 3 1 pz -0.78185
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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 1.00004
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3.3 2.00000 0.00000 3 2 s 0.92440 3 1 px 0.27311
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4.3 2.00000 0.00000 1 2 s 0.52905 1 1 py 0.51769 5 1 s 0.72618 5 3 s -0.35291
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5.3 1.00000 0.00000 1 2 s -0.49610 1 1 px -0.44646 1 1 py 0.30305 3 1 px 0.69690
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6.3 1.00000 0.00000 3 1 px 0.31035 3 1 py 0.87291 5 1 s -0.26945
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7.3 1.00000 0.00000 1 2 s -1.07846 1 1 px 0.71997 1 1 py 0.83118 3 1 px -0.70463
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3 1 py -0.39410 5 3 s -0.32217
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8.3 1.00000 0.00000 1 2 s -0.52021 1 5 s -0.67330 1 1 px -1.37265 3 2 s 0.58977
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3 4 s 0.49808 3 5 s 0.56907 3 1 px -0.89033 3 1 py 0.82704
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3 3 py -0.27463
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1.4 1.00000 0.00000 1 1 pz 0.48332 3 1 pz 0.77576
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2.4 1.00000 0.00000 1 1 pz 1.03567 3 1 pz -0.81344
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 20 0.94301097
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2220 22 2200 00 -0.13052306
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2220 02 2200 20 -0.08875866
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2220 ab 2200 ba 0.08163834
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2220 ba 2200 ab 0.08163834
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2220 bb 2200 aa -0.07301628
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2220 aa 2200 bb -0.07301628
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2220 20 2200 02 -0.05922805
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2220 00 2200 22 -0.05883901
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Energy: -226.85425554
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CI Coefficients of symmetry 4
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=============================
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2220 2a 2a00 20 0.86582241
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22a0 20 2200 2a -0.32727587
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22a0 22 2200 a0 -0.20204715
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2a20 20 2200 2a -0.10305772
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2220 a2 2a00 ba -0.07283840
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22a0 aa 2200 2b -0.06802332
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22a0 22 2200 0a 0.06534320
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22a0 ab 2200 2a 0.05888965
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2a20 22 2200 a0 -0.05879490
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2200 2a 22a0 20 -0.05303164
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Energy: -226.68489896
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.854255537186
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Nuclear energy 101.97681114
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Kinetic energy 226.70931820
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One electron energy -511.83876874
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Two electron energy 183.00770206
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Virial ratio 2.00063931
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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 1.4
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=====================
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!MCSCF STATE 1.4 Energy -226.684898961610
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Nuclear energy 101.97681114
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Kinetic energy 227.04209784
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One electron energy -511.81212655
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Two electron energy 183.15041646
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Virial ratio 1.99842673
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!MCSCF STATE 1.4 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 -20.61285 3 1 s 0.99815
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2.1 2.00000 -11.30809 1 1 s 1.00032
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3.1 2.00000 -1.19840 3 2 s 0.91016 3 1 px 0.26746
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4.1 2.00000 -0.77470 1 2 s -0.52637 1 1 py -0.49938 5 1 s -0.77194 5 3 s 0.40792
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5.1 1.98331 -0.96282 1 2 s -0.60370 1 1 py 0.46275 3 1 px 0.64471
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6.1 1.97540 -0.75415 1 2 s -0.25141 1 1 px 0.75430 3 1 py 0.47913
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7.1 1.89836 -0.42348 1 1 px -0.31079 3 1 px 0.47388 3 1 py 0.73698 5 1 s -0.26709
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8.1 0.01973 1.02967 1 2 s -0.88884 1 1 px -1.13476 1 1 py 0.45299 3 2 s 0.63559
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3 4 s 0.53225 3 5 s 0.44029 3 1 px -1.00841 3 1 py 0.73262
|
|
5 2 s -0.27131
|
|
1.2 1.94213 -0.59255 1 1 pz 0.54517 3 1 pz 0.69613
|
|
2.2 0.52495 -0.01815 1 1 pz 0.71743 3 1 pz -0.75452
|
|
1.3 2.00000 -20.61284 3 1 s 0.99829
|
|
2.3 2.00000 -11.30754 1 1 s 1.00004
|
|
3.3 2.00000 -1.19105 3 2 s 0.92503 3 1 px 0.27295
|
|
4.3 2.00000 -0.78811 1 2 s 0.52945 1 1 py 0.51788 5 1 s 0.72653 5 3 s -0.35296
|
|
5.3 1.98064 -0.95709 1 2 s -0.48623 1 1 px -0.44448 1 1 py 0.29775 3 1 px 0.70321
|
|
3 1 py -0.25373
|
|
6.3 1.59271 -0.46018 3 1 px 0.31638 3 1 py 0.87155 5 1 s -0.26899
|
|
7.3 0.02944 0.63824 1 2 s -1.09203 1 1 px 0.68887 1 1 py 0.83602 3 1 px -0.71886
|
|
3 1 py -0.37700 5 3 s -0.32532
|
|
8.3 0.01914 0.98127 1 2 s -0.50011 1 5 s -0.67005 1 1 px -1.38979 3 2 s 0.58397
|
|
3 4 s 0.49839 3 5 s 0.56871 3 1 px -0.87168 3 1 py 0.83378
|
|
3 3 py -0.27864
|
|
1.4 1.91261 -0.53451 1 1 pz 0.43738 3 1 pz 0.81073
|
|
2.4 0.12158 0.27604 1 1 pz 1.05589 3 1 pz -0.77860
|
|
|
|
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 0.93430031
|
|
2220 22 2200 00 -0.13059075
|
|
2220 02 2200 20 -0.08315086
|
|
2220 ba 2200 20 -0.07749154
|
|
2220 ab 2200 20 0.07749154
|
|
2220 ab 2200 ba 0.07673163
|
|
2220 ba 2200 ab 0.07673163
|
|
2220 bb 2200 aa -0.07304470
|
|
2220 aa 2200 bb -0.07304470
|
|
2220 20 2200 ba -0.06869268
|
|
2220 20 2200 ab 0.06869268
|
|
2220 00 2200 22 -0.05885666
|
|
2220 20 2200 02 -0.05499384
|
|
|
|
Energy: -226.85425554
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2220 2a 2a00 20 0.86777705
|
|
22a0 20 2200 2a -0.33182956
|
|
22a0 22 2200 a0 -0.20689773
|
|
2a20 20 2200 2a -0.09323977
|
|
2220 a2 2a00 ba -0.07373288
|
|
22a0 aa 2200 2b -0.06991042
|
|
22a0 22 2200 0a 0.05688197
|
|
2200 2a 22a0 20 -0.05469891
|
|
2a20 22 2200 a0 -0.05305239
|
|
|
|
Energy: -226.68489896
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 18.63 9.64 8.87 0.01
|
|
REAL TIME * 22.05 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 -226.85425554
|
|
|
|
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= 0.33D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62676684
|
|
Zeroth-order valence energy: -17.27155341
|
|
Zeroth-order total energy: -145.92150911
|
|
First-order energy: -80.93274643
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.77 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 1.04668979 -0.01400694 -226.86826248 -0.01400694 -0.55449882 0.47D-01 0.74D-01 168.51
|
|
2 1 1 1.12235394 -0.59510945 -227.44936499 -0.58110251 -0.00056828 0.55D-03 0.33D-03 409.70
|
|
3 1 1 1.12389954 -0.59891063 -227.45316616 -0.00380117 -0.00258353 0.23D-04 0.51D-05 650.68
|
|
4 1 1 1.12421575 -0.59910279 -227.45335833 -0.00019216 -0.00001071 0.88D-06 0.31D-06 891.36
|
|
5 1 1 1.12428981 -0.59912917 -227.45338470 -0.00002638 -0.00007705 0.53D-07 0.12D-07 1131.54
|
|
6 1 1 1.12430023 -0.59913246 -227.45338800 -0.00000329 -0.00000120 0.31D-08 0.85D-09 1371.83
|
|
7 1 1 1.12430371 -0.59913355 -227.45338909 -0.00000109 -0.00000328 0.23D-09 0.50D-10 1611.92
|
|
8 1 1 1.12430420 -0.59913367 -227.45338920 -0.00000012 -0.00000010 0.17D-10 0.38D-11 1851.61
|
|
9 1 1 1.12430440 -0.59913371 -227.45338925 -0.00000005 -0.00000017 0.14D-11 0.27D-12 2091.18
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12430440 -0.56184239 -227.41609793
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00641445 0.00258636
|
|
Space S -0.16956866 0.04804678
|
|
Space P -0.38585928 0.07367125
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 16.6% 31.2%
|
|
P 0.2% 43.3% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2091.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00258636 gnorms= 0.04804678 gnormp= 0.07367125 gnorm= 1.12430440
|
|
ecorri= -0.00641445 ecorrs= -0.16956866 ecorrp= -0.38585928 ecorr= -0.59913371
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9343003
|
|
2222202222220000 -0.1305905
|
|
222220//222200\\ -0.1265174
|
|
222220/\22220020 0.1095894
|
|
22222020222200/\ 0.0971472
|
|
2222200222220020 -0.0831512
|
|
222220/\222200/\ -0.0804181
|
|
2222200022220022 -0.0588567
|
|
2222202022220002 -0.0549943
|
|
|
|
|
|
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 0.00258636 -0.00641445 0.58545328
|
|
Singles 0.04804678 -0.16956864 -0.36164696
|
|
Pairs 0.07367125 -0.38585927 -0.82294004
|
|
Total 1.12430440 -0.56184236 -0.59913371
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85425554
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.14728634
|
|
One electron energy -511.55759414
|
|
Two electron energy 182.12739375
|
|
Virial quotient -1.00134760
|
|
Correlation energy -0.59913371
|
|
!RSPT2 STATE 1.1 Energy -227.453389251782
|
|
|
|
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> -227.405619883677
|
|
|
|
Correlation energy -0.61990137
|
|
!RSPT3 STATE 1.1 Energy -227.474156907511
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 15193.74 15175.11 9.64 8.87 0.01
|
|
REAL TIME * 15300.42 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: 4 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.68489896
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-02
|
|
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= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62676684
|
|
Zeroth-order valence energy: -16.52925278
|
|
Zeroth-order total energy: -145.17920848
|
|
First-order energy: -81.50569048
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 76.54 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 1.06612310 -0.01983693 -226.70473589 -0.01983693 -0.58343476 0.66D-01 0.76D-01 321.19
|
|
2 1 1 1.14622734 -0.63365110 -227.31855006 -0.61381417 -0.00047843 0.96D-03 0.37D-03 962.28
|
|
3 1 1 1.14883399 -0.63851823 -227.32341719 -0.00486712 -0.00309673 0.46D-04 0.60D-05 1601.24
|
|
4 1 1 1.14928247 -0.63878092 -227.32367988 -0.00026269 -0.00000289 0.24D-05 0.39D-06 2239.53
|
|
5 1 1 1.14942134 -0.63882878 -227.32372774 -0.00004786 -0.00010260 0.23D-06 0.16D-07 2877.60
|
|
6 1 1 1.14943976 -0.63883473 -227.32373369 -0.00000595 -0.00000099 0.21D-07 0.13D-08 3515.66
|
|
7 1 1 1.14944854 -0.63883747 -227.32373643 -0.00000274 -0.00000510 0.31D-08 0.73D-10 4153.17
|
|
8 1 1 1.14944987 -0.63883780 -227.32373676 -0.00000033 -0.00000011 0.36D-09 0.74D-11 4789.84
|
|
9 1 1 1.14945066 -0.63883802 -227.32373698 -0.00000022 -0.00000034 0.63D-10 0.55D-12 5427.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.14945066 -0.59400282 -227.27890178
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00904297 0.00470336
|
|
Space S -0.19746905 0.06901760
|
|
Space P -0.38749080 0.07572970
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 11.2% 62.6%
|
|
P 0.2% 19.7% 0.0%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5427.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00470336 gnorms= 0.06901760 gnormp= 0.07572970 gnorm= 1.14945066
|
|
ecorri= -0.00904297 ecorrs= -0.19746905 ecorrp= -0.38749080 ecorr= -0.63883802
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222/0020 0.8677770
|
|
2222/0202222002/ -0.3318287
|
|
2222/022222200/0 -0.2068991
|
|
222/20202222002/ -0.0932397
|
|
222220/2222/00\/ -0.0813269
|
|
2222/0//2222002\ -0.0807255
|
|
2222/0222222000/ 0.0568821
|
|
2222002/2222/020 -0.0546992
|
|
222/2022222200/0 -0.0530532
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00470336 -0.00904296 0.61938687
|
|
Singles 0.06901760 -0.19746899 -0.42474787
|
|
Pairs 0.07572970 -0.38749079 -0.83347703
|
|
Total 1.14945066 -0.59400274 -0.63883802
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.68489896
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.34306231
|
|
One electron energy -511.31297596
|
|
Two electron energy 182.01242785
|
|
Virial quotient -0.99991499
|
|
Correlation energy -0.63883802
|
|
!RSPT2 STATE 1.4 Energy -227.323736979809
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -227.243415496177
|
|
|
|
Correlation energy -0.64198721
|
|
!RSPT3 STATE 1.4 Energy -227.326886172802
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 52438.93 37245.19 15175.11 9.64 8.87 0.01
|
|
REAL TIME * 52741.22 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 -226.85425554
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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
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.33D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
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|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62676684
|
|
Zeroth-order valence energy: -11.88747838
|
|
Zeroth-order total energy: -140.53743408
|
|
First-order energy: -86.31682146
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 41.93 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 1.04479037 -0.01343711 -226.86769265 -0.01343711 -0.55147060 0.45D-01 0.73D-01 175.53
|
|
2 1 1 1.11996049 -0.59134208 -227.44559762 -0.57790497 -0.00061810 0.49D-03 0.31D-03 423.83
|
|
3 1 1 1.12138979 -0.59498908 -227.44924462 -0.00364700 -0.00248272 0.20D-04 0.48D-05 671.17
|
|
4 1 1 1.12169802 -0.59517277 -227.44942831 -0.00018369 -0.00001581 0.72D-06 0.28D-06 917.23
|
|
5 1 1 1.12176589 -0.59519691 -227.44945245 -0.00002414 -0.00007173 0.41D-07 0.11D-07 1162.05
|
|
6 1 1 1.12177589 -0.59520006 -227.44945559 -0.00000314 -0.00000150 0.22D-08 0.75D-09 1406.82
|
|
7 1 1 1.12177898 -0.59520102 -227.44945656 -0.00000097 -0.00000295 0.15D-09 0.43D-10 1651.58
|
|
8 1 1 1.12177945 -0.59520113 -227.44945667 -0.00000011 -0.00000012 0.10D-10 0.32D-11 1896.85
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 1 1.12177945 -0.55866730 -227.41292284
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00626773 0.00244354
|
|
Space S -0.16741641 0.04615926
|
|
Space P -0.38498316 0.07317665
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 5.2%
|
|
S 16.5% 30.7%
|
|
P 0.2% 42.9% 0.0%
|
|
|
|
Initialization: 2.6%
|
|
Other: 1.9%
|
|
|
|
Total CPU: 1896.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00244354 gnorms= 0.04615926 gnormp= 0.07317665 gnorm= 1.12177945
|
|
ecorri= -0.00626773 ecorrs= -0.16741641 ecorrp= -0.38498316 ecorr= -0.59520113
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9343003
|
|
2222202222220000 -0.1305905
|
|
222220//222200\\ -0.1265174
|
|
222220/\22220020 0.1095894
|
|
22222020222200/\ 0.0971472
|
|
2222200222220020 -0.0831512
|
|
222220/\222200/\ -0.0804181
|
|
2222200022220022 -0.0588567
|
|
2222202022220002 -0.0549943
|
|
|
|
|
|
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 0.00244354 -0.00626771 0.58184570
|
|
Singles 0.04615926 -0.16741628 -0.35672894
|
|
Pairs 0.07317665 -0.38498309 -0.82031789
|
|
Total 1.12177945 -0.55866707 -0.59520113
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.85425554
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.13569634
|
|
One electron energy -511.53768521
|
|
Two electron energy 182.11141740
|
|
Virial quotient -1.00138138
|
|
Correlation energy -0.59520113
|
|
!RSPT2 STATE 1.1 Energy -227.449456672003
|
|
|
|
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> -227.407015382259
|
|
|
|
Correlation energy -0.62007467
|
|
!RSPT3 STATE 1.1 Energy -227.474330203762
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 67685.90 15246.96 37245.19 15175.11 9.64 8.87 0.01
|
|
REAL TIME * 68081.16 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: 4 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: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -226.68489896
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.99D-02
|
|
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= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62676684
|
|
Zeroth-order valence energy: -11.42204514
|
|
Zeroth-order total energy: -140.07200084
|
|
First-order energy: -86.61289812
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 78.73 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 1.05537886 -0.01661366 -226.70151262 -0.01661366 -0.57131222 0.55D-01 0.74D-01 328.35
|
|
2 1 1 1.13263753 -0.61690051 -227.30179947 -0.60028685 -0.00040226 0.66D-03 0.32D-03 976.71
|
|
3 1 1 1.13441782 -0.62103134 -227.30593030 -0.00413083 -0.00272373 0.25D-04 0.51D-05 1621.60
|
|
4 1 1 1.13477173 -0.62123890 -227.30613786 -0.00020756 -0.00000095 0.96D-06 0.30D-06 2266.03
|
|
5 1 1 1.13485391 -0.62126779 -227.30616675 -0.00002889 -0.00008072 0.57D-07 0.11D-07 2913.16
|
|
6 1 1 1.13486485 -0.62127123 -227.30617019 -0.00000344 -0.00000058 0.34D-08 0.78D-09 3560.36
|
|
7 1 1 1.13486856 -0.62127239 -227.30617135 -0.00000116 -0.00000341 0.25D-09 0.42D-10 4199.94
|
|
8 1 1 1.13486906 -0.62127250 -227.30617147 -0.00000011 -0.00000005 0.19D-10 0.31D-11 4836.11
|
|
9 1 1 1.13486926 -0.62127256 -227.30617152 -0.00000005 -0.00000018 0.17D-11 0.20D-12 5472.43
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.13486926 -0.58081178 -227.26571074
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00827926 0.00366675
|
|
Space S -0.18819689 0.05723586
|
|
Space P -0.38433563 0.07396665
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 3.4%
|
|
S 11.1% 62.4%
|
|
P 0.2% 19.9% 0.0%
|
|
|
|
Initialization: 1.6%
|
|
Other: 1.3%
|
|
|
|
Total CPU: 5472.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00366675 gnorms= 0.05723586 gnormp= 0.07396665 gnorm= 1.13486926
|
|
ecorri= -0.00827926 ecorrs= -0.18819689 ecorrp= -0.38433563 ecorr= -0.62127256
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202/222/0020 0.8677770
|
|
2222/0202222002/ -0.3318287
|
|
2222/022222200/0 -0.2068991
|
|
222/20202222002/ -0.0932397
|
|
222220/2222/00\/ -0.0813269
|
|
2222/0//2222002\ -0.0807255
|
|
2222/0222222000/ 0.0568821
|
|
2222002/2222/020 -0.0546992
|
|
222/2022222200/0 -0.0530532
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00366675 -0.00827925 0.60356050
|
|
Singles 0.05723586 -0.18819687 -0.40261427
|
|
Pairs 0.07396665 -0.38433562 -0.82221879
|
|
Total 1.13486926 -0.58081174 -0.62127256
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.68489896
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.36124144
|
|
One electron energy -511.36414740
|
|
Two electron energy 182.08116475
|
|
Virial quotient -0.99975779
|
|
Correlation energy -0.62127256
|
|
!RSPT2 STATE 1.4 Energy -227.306171517190
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.4|H|1.4> -227.249664912862
|
|
|
|
Correlation energy -0.64093553
|
|
!RSPT3 STATE 1.4 Energy -227.325834488248
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 104773.77 37087.88 15246.96 37245.19 15175.11 9.64 8.87 0.01
|
|
REAL TIME * 105369.73 SEC
|
|
DISK USED * 23.89 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.325834488248
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.32583449 -227.47433020 -227.32688617 -227.47415691 -226.68489896
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|