1245 lines
54 KiB
Plaintext
1245 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1198940/molpro.tR369ddn5y/
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Global scratch directory : /state/partition1/1198940/molpro.tR369ddn5y/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1198940/molpro.tR369ddn5y/
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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,2Ag calculation
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memory,8000,m
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file,2,glyoxal_sa2cas12_avtz_ag.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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state,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,30,1,0
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state,1,2}
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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,30,1,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.12 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,2Ag calculation
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64 bit serial version DATE: 10-Feb-22 TIME: 23:01:06
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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_ag.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 = -227.21533653
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_ENERGY = -227.22562963
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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 * 0.37 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: 1.25 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 * 9.06 8.92 0.02
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REAL TIME * 11.62 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: 2
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Number of CSFs: 42756 (156832 determinants, 627264 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 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: 314932
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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 28 47 0 -226.73871926 -226.73871926 -0.00000000 0.00006542 0.00000000 0.00000002 0.10E-05 8.36
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CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.20E-07)
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Final energy: -226.73871926
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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 0.88899 3 1 px 0.25365
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4.1 2.00000 0.00000 1 2 s -0.61749 1 1 py -0.39441 3 2 s 0.27727 5 1 s -0.69318
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5 3 s 0.38741
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5.1 1.00000 0.00000 1 2 s -0.51317 1 1 px -0.27434 1 1 py 0.46314 3 1 px 0.67956
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6.1 1.00000 0.00000 1 1 px 0.68673 1 1 py 0.32291 3 1 py 0.53193
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7.1 1.00000 0.00000 1 1 px -0.36363 1 1 py -0.30600 3 1 px 0.47899 3 1 py 0.70045
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5 1 s -0.37004
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8.1 1.00000 0.00000 1 2 s -0.88508 1 1 px -1.13462 1 1 py 0.47568 3 2 s 0.65302
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3 4 s 0.53369 3 5 s 0.42611 3 1 px -1.03239 3 1 py 0.72227
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5 2 s -0.27180
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1.2 1.00000 0.00000 1 1 pz 0.57761 3 1 pz 0.66732
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2.2 1.00000 0.00000 1 1 pz 0.66620 3 1 pz -0.74090
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1.3 2.00000 0.00000 3 1 s 0.99830
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2.3 2.00000 0.00000 1 1 s 1.00005
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3.3 2.00000 0.00000 3 2 s 0.92311 3 1 px 0.25505
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4.3 2.00000 0.00000 1 2 s 0.54303 1 1 py 0.51043 5 1 s 0.73656 5 3 s -0.35928
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5.3 1.00000 0.00000 1 2 s -0.48146 1 1 px -0.45794 1 1 py 0.31262 3 1 px 0.67949
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3 1 py -0.28189
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6.3 1.00000 0.00000 3 1 px 0.35641 3 1 py 0.85708
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7.3 1.00000 0.00000 1 2 s -1.00902 1 1 px 0.71418 1 1 py 0.88623 3 1 px -0.69490
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3 1 py -0.41329 5 3 s -0.31780
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8.3 1.00000 0.00000 1 2 s -0.58679 1 5 s -0.69608 1 1 px -1.31957 3 2 s 0.61684
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3 4 s 0.48631 3 5 s 0.56398 3 1 px -0.89886 3 1 py 0.84063
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3 3 py -0.27862
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1.4 1.00000 0.00000 1 1 pz 0.49244 3 1 pz 0.77090
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2.4 1.00000 0.00000 1 1 pz 1.07704 3 1 pz -0.84742
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CI Coefficients of symmetry 1
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=============================
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2220 20 2200 20 0.94373976 0.01260945
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2200 22 2200 20 -0.02380068 0.81075082
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2220 22 2000 20 -0.01078379 -0.43882801
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2200 20 2200 22 -0.00316286 -0.13146110
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2220 22 2200 00 -0.13064264 -0.00775112
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2220 02 2200 20 -0.08837672 -0.00795621
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2220 20 2000 22 -0.00704364 0.08779721
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2200 22 2200 ba -0.00039137 0.08553300
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2200 22 2200 ab 0.00039137 -0.08553300
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2ab0 22 2200 20 -0.00529495 -0.08452627
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2ba0 22 2200 20 0.00529495 0.08452627
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2220 ba 2200 ab 0.08034886 0.00187733
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2220 ab 2200 ba 0.08034886 0.00187733
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2220 22 2000 ba 0.00053838 -0.07839905
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2220 22 2000 ab -0.00053838 0.07839905
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2220 bb 2200 aa -0.07153879 -0.00246066
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2220 aa 2200 bb -0.07153879 -0.00246066
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22a0 2a 2b00 2b -0.00741973 0.06095178
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22b0 2b 2a00 2a -0.00741973 0.06095178
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2220 20 2200 02 -0.05816981 0.00040314
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2220 00 2200 22 -0.05771100 0.00045763
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22b0 2a 2a00 2b 0.00465604 -0.05181687
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22a0 2b 2b00 2a 0.00465604 -0.05181687
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Energy: -226.84757296 -226.62986557
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -226.847572959285
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Nuclear energy 101.97681114
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Kinetic energy 226.82786065
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One electron energy -512.03197199
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Two electron energy 183.20758790
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Virial ratio 2.00008690
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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 2.1
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=====================
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!MCSCF STATE 2.1 Energy -226.629865565072
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Nuclear energy 101.97681114
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Kinetic energy 226.86255906
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One electron energy -511.57151794
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Two electron energy 182.96484124
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Virial ratio 1.99897430
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!MCSCF STATE 2.1 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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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 -20.61653 3 1 s 0.99815
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2.1 2.00000 -11.30397 1 1 s 1.00034
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3.1 2.00000 -1.20467 3 2 s 0.89423 3 1 px 0.25391
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4.1 2.00000 -0.83293 1 2 s -0.62102 1 1 py -0.39562 3 2 s 0.25986 5 1 s -0.69639
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5 3 s 0.39078
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5.1 1.98089 -0.92402 1 2 s -0.48365 1 1 px -0.32265 1 1 py 0.42969 3 1 px 0.69148
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6.1 1.97194 -0.73937 1 2 s -0.28571 1 1 px 0.66356 1 1 py 0.37376 3 1 py 0.49684
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7.1 1.24788 -0.30474 1 1 px -0.34384 1 1 py -0.29486 3 1 px 0.48403 3 1 py 0.71147
|
|
5 1 s -0.36555
|
|
8.1 0.01900 1.04687 1 2 s -0.88746 1 1 px -1.14184 1 1 py 0.47687 3 2 s 0.65083
|
|
3 4 s 0.53465 3 5 s 0.42561 3 1 px -1.02482 3 1 py 0.71936
|
|
5 2 s -0.27136
|
|
1.2 1.95254 -0.60746 1 1 pz 0.53215 3 1 pz 0.71499
|
|
2.2 1.01474 -0.10678 1 1 pz 0.70305 3 1 pz -0.69501
|
|
1.3 2.00000 -20.61652 3 1 s 0.99830
|
|
2.3 2.00000 -11.30332 1 1 s 1.00005
|
|
3.3 2.00000 -1.19099 3 2 s 0.92401 3 1 px 0.25501
|
|
4.3 2.00000 -0.78257 1 2 s 0.54366 1 1 py 0.51072 5 1 s 0.73717 5 3 s -0.35944
|
|
5.3 1.98035 -0.95496 1 2 s -0.46778 1 1 px -0.45305 1 1 py 0.30669 3 1 px 0.68126
|
|
3 1 py -0.31013
|
|
6.3 1.75337 -0.45272 3 1 px 0.36109 3 1 py 0.84052
|
|
7.3 0.02774 0.65094 1 2 s -1.02239 1 1 px 0.67446 1 1 py 0.89102 3 1 px -0.72210
|
|
3 1 py -0.40923 5 3 s -0.32503
|
|
8.3 0.01895 0.98288 1 2 s -0.56526 1 5 s -0.69177 1 1 px -1.34152 3 2 s 0.61022
|
|
3 4 s 0.48640 3 5 s 0.56332 3 1 px -0.87387 3 1 py 0.84934
|
|
3 3 py -0.28326
|
|
1.4 1.94003 -0.55553 1 1 pz 0.40515 3 1 pz 0.83590
|
|
2.4 0.09257 0.28290 1 1 pz 1.11282 3 1 pz -0.78338
|
|
|
|
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 0.92450160 0.01406310
|
|
2200 22 2200 20 -0.02344312 0.82430881
|
|
2220 22 2000 20 -0.01064761 -0.45034808
|
|
2200 20 2200 22 -0.00315344 -0.13617075
|
|
2220 22 2200 00 -0.13054673 -0.00781422
|
|
2220 ba 2200 20 -0.10759143 0.00645638
|
|
2220 ab 2200 20 0.10759143 -0.00645638
|
|
2220 20 2200 ab 0.10459775 -0.00123453
|
|
2220 20 2200 ba -0.10459775 0.00123453
|
|
2220 20 2000 22 -0.00712296 0.09099441
|
|
2220 02 2200 20 -0.07646516 -0.00897803
|
|
2220 bb 2200 aa -0.07150321 -0.00245970
|
|
2220 aa 2200 bb -0.07150321 -0.00245970
|
|
2220 ba 2200 ab 0.06896244 0.00262222
|
|
2220 ab 2200 ba 0.06896244 0.00262222
|
|
2ba0 22 2200 20 0.00569365 0.06716605
|
|
2ab0 22 2200 20 -0.00569365 -0.06716605
|
|
22a0 2a 2b00 2b -0.00749501 0.05977349
|
|
22b0 2b 2a00 2a -0.00749501 0.05977349
|
|
2220 00 2200 22 -0.05770267 0.00046577
|
|
22b0 2a 2a00 2b 0.00478298 -0.05174595
|
|
22a0 2b 2b00 2a 0.00478298 -0.05174595
|
|
|
|
Energy: -226.84757296 -226.62986557
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 21.29 12.24 8.92 0.02
|
|
REAL TIME * 25.01 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: 0.79 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 -226.84757296
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62673089
|
|
Zeroth-order valence energy: -17.15886141
|
|
Zeroth-order total energy: -145.80878116
|
|
First-order energy: -81.03879180
|
|
|
|
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 1.04856262 -0.01456879 -226.86214174 -0.01456879 -0.55865013 0.49D-01 0.74D-01 168.33
|
|
2 1 1 1.12431178 -0.59989346 -227.44746642 -0.58532468 -0.00067595 0.62D-03 0.33D-03 410.33
|
|
3 1 1 1.12579484 -0.60387412 -227.45144708 -0.00398066 -0.00272967 0.27D-04 0.53D-05 651.34
|
|
4 1 1 1.12611915 -0.60407908 -227.45165204 -0.00020496 -0.00000990 0.11D-05 0.34D-06 891.71
|
|
5 1 1 1.12620048 -0.60410833 -227.45168129 -0.00002925 -0.00008578 0.76D-07 0.14D-07 1131.81
|
|
6 1 1 1.12621119 -0.60411175 -227.45168471 -0.00000342 -0.00000107 0.50D-08 0.10D-08 1372.27
|
|
7 1 1 1.12621519 -0.60411301 -227.45168597 -0.00000125 -0.00000388 0.43D-09 0.62D-10 1612.26
|
|
8 1 1 1.12621571 -0.60411313 -227.45168609 -0.00000012 -0.00000008 0.37D-10 0.50D-11 1852.14
|
|
9 1 1 1.12621594 -0.60411319 -227.45168615 -0.00000006 -0.00000022 0.38D-11 0.39D-12 2092.23
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12621594 -0.56624840 -227.41382136
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00691418 0.00279168
|
|
Space S -0.17289449 0.04975679
|
|
Space P -0.38643974 0.07366748
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.4%
|
|
S 16.7% 31.3%
|
|
P 0.2% 43.3% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2092.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00279168 gnorms= 0.04975679 gnormp= 0.07366748 gnorm= 1.12621594
|
|
ecorri= -0.00691418 ecorrs= -0.17289449 ecorrp= -0.38643974 ecorr= -0.60411319
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9245015
|
|
222220/\22220020 0.1521572
|
|
22222020222200/\ 0.1479242
|
|
2222202222220000 -0.1305470
|
|
222220//222200\\ -0.1238470
|
|
2222200222220020 -0.0764651
|
|
222220/\222200/\ -0.0664216
|
|
2222200022220022 -0.0577028
|
|
|
|
|
|
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 0.00279168 -0.00691417 0.58936010
|
|
Singles 0.04975679 -0.17289447 -0.36891171
|
|
Pairs 0.07366748 -0.38643972 -0.82456157
|
|
Total 1.12621594 -0.56624836 -0.60411319
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.84757296
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.16189817
|
|
One electron energy -511.61622114
|
|
Two electron energy 182.18772386
|
|
Virial quotient -1.00127569
|
|
Correlation energy -0.60411319
|
|
!RSPT2 STATE 1.1 Energy -227.451686145358
|
|
|
|
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> -227.402991900661
|
|
|
|
Correlation energy -0.62552168
|
|
!RSPT3 STATE 1.1 Energy -227.473094638793
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 15233.73 15212.44 12.24 8.92 0.02
|
|
REAL TIME * 15341.10 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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
|
|
2 -226.62986557
|
|
1 -226.84757296
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62673089
|
|
Zeroth-order valence energy: -16.74524306
|
|
Zeroth-order total energy: -145.39516281
|
|
First-order energy: -81.23470275
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 40.25 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 2 1.05905884 -0.01771765 -226.64758322 -0.01771765 -0.57478275 0.59D-01 0.75D-01 421.66
|
|
2 1 2 1.13874148 -0.62522664 -227.25509220 -0.60750899 -0.00140831 0.79D-03 0.36D-03 665.89
|
|
3 1 2 1.14125763 -0.63001761 -227.25988318 -0.00479097 -0.00305090 0.34D-04 0.59D-05 908.70
|
|
4 1 2 1.14168096 -0.63026798 -227.26013354 -0.00025037 -0.00003923 0.15D-05 0.38D-06 1150.26
|
|
5 1 2 1.14179158 -0.63030677 -227.26017233 -0.00003879 -0.00009767 0.94D-07 0.15D-07 1392.48
|
|
6 1 2 1.14180696 -0.63031162 -227.26017718 -0.00000485 -0.00000256 0.65D-08 0.11D-08 1636.14
|
|
7 1 2 1.14181232 -0.63031329 -227.26017885 -0.00000167 -0.00000450 0.53D-09 0.64D-10 1878.11
|
|
8 1 2 1.14181310 -0.63031348 -227.26017904 -0.00000019 -0.00000017 0.48D-10 0.54D-11 2120.61
|
|
9 1 2 1.14181342 -0.63031356 -227.26017912 -0.00000008 -0.00000026 0.47D-11 0.37D-12 2364.60
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.14181342 -0.58776953 -227.21763510
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00989963 0.00459270
|
|
Space S -0.19436248 0.06207217
|
|
Space P -0.38350743 0.07514856
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.7%
|
|
S 14.9% 27.9%
|
|
P 0.2% 38.7% 0.0%
|
|
|
|
Initialization: 2.0%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 2364.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00459270 gnorms= 0.06207217 gnormp= 0.07514856 gnorm= 1.14181342
|
|
ecorri= -0.00989963 ecorrs= -0.19436248 ecorrp= -0.38350743 ecorr= -0.63031356
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002222220020 0.8243088
|
|
2222202222200020 -0.4503481
|
|
2222002022220022 -0.1361708
|
|
2222/02/222\002\ 0.1035300
|
|
222/\02222220020 -0.0949870
|
|
2222202022200022 0.0909943
|
|
222/\022222/\020 0.0629230
|
|
22222022222000/\ 0.0602184
|
|
222/\022222200/\ 0.0570449
|
|
222/202/222\002\ -0.0515146
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00459270 -0.00989962 0.60908114
|
|
Singles 0.06207217 -0.19436244 -0.41686167
|
|
Pairs 0.07514856 -0.38350742 -0.82253304
|
|
Total 1.14181342 -0.58776948 -0.63031356
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.62986557
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.29166087
|
|
One electron energy -511.24934298
|
|
Two electron energy 182.01235272
|
|
Virial quotient -0.99986149
|
|
Correlation energy -0.63031356
|
|
!RSPT2 STATE 2.1 Energy -227.260179124761
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -227.189757057677
|
|
|
|
Correlation energy -0.63929163
|
|
!RSPT3 STATE 2.1 Energy -227.269157198309
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 30955.18 15721.45 15212.44 12.24 8.92 0.02
|
|
REAL TIME * 31164.31 SEC
|
|
DISK USED * 12.55 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 -226.84757296
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62673089
|
|
Zeroth-order valence energy: -11.78123129
|
|
Zeroth-order total energy: -140.43115104
|
|
First-order energy: -86.41642192
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.28 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 1.04581504 -0.01374451 -226.86131747 -0.01374451 -0.55494952 0.46D-01 0.73D-01 174.28
|
|
2 1 1 1.12129268 -0.59542216 -227.44299512 -0.58167765 -0.00085769 0.54D-03 0.32D-03 419.61
|
|
3 1 1 1.12262943 -0.59921127 -227.44678423 -0.00378911 -0.00259977 0.23D-04 0.49D-05 665.61
|
|
4 1 1 1.12295416 -0.59940845 -227.44698141 -0.00019719 -0.00002366 0.85D-06 0.31D-06 910.88
|
|
5 1 1 1.12302715 -0.59943468 -227.44700764 -0.00002622 -0.00007851 0.52D-07 0.12D-07 1156.05
|
|
6 1 1 1.12303796 -0.59943809 -227.44701105 -0.00000342 -0.00000201 0.30D-08 0.86D-09 1402.42
|
|
7 1 1 1.12304142 -0.59943918 -227.44701213 -0.00000108 -0.00000339 0.22D-09 0.50D-10 1648.27
|
|
8 1 1 1.12304194 -0.59943930 -227.44701226 -0.00000013 -0.00000015 0.16D-10 0.39D-11 1890.80
|
|
9 1 1 1.12304214 -0.59943935 -227.44701231 -0.00000005 -0.00000018 0.13D-11 0.28D-12 2134.42
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 1 1.12304214 -0.56252671 -227.41009967
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00675131 0.00263436
|
|
Space S -0.17024997 0.04725634
|
|
Space P -0.38552543 0.07315143
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 4.5%
|
|
S 16.7% 31.2%
|
|
P 0.2% 43.2% 0.0%
|
|
|
|
Initialization: 2.3%
|
|
Other: 1.8%
|
|
|
|
Total CPU: 2134.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00263436 gnorms= 0.04725634 gnormp= 0.07315143 gnorm= 1.12304214
|
|
ecorri= -0.00675131 ecorrs= -0.17024997 ecorrp= -0.38552543 ecorr= -0.59943935
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222202022220020 0.9245015
|
|
222220/\22220020 0.1521572
|
|
22222020222200/\ 0.1479242
|
|
2222202222220000 -0.1305470
|
|
222220//222200\\ -0.1238470
|
|
2222200222220020 -0.0764651
|
|
222220/\222200/\ -0.0664216
|
|
2222200022220022 -0.0577028
|
|
|
|
|
|
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 0.00263436 -0.00675131 0.58505065
|
|
Singles 0.04725634 -0.17024994 -0.36284330
|
|
Pairs 0.07315143 -0.38552541 -0.82164670
|
|
Total 1.12304214 -0.56252667 -0.59943935
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.84757296
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.16759245
|
|
One electron energy -511.62331499
|
|
Two electron energy 182.19949155
|
|
Virial quotient -1.00123002
|
|
Correlation energy -0.59943935
|
|
!RSPT2 STATE 1.1 Energy -227.447012307746
|
|
|
|
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> -227.404298018915
|
|
|
|
Correlation energy -0.62522571
|
|
!RSPT3 STATE 1.1 Energy -227.472798669581
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 46364.04 15408.86 15721.45 15212.44 12.24 8.92 0.02
|
|
REAL TIME * 46675.79 SEC
|
|
DISK USED * 12.55 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: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
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
|
|
2 -226.62986557
|
|
1 -226.84757296
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-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= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 101.97681114
|
|
Core energy: -230.62673089
|
|
Zeroth-order valence energy: -11.52264470
|
|
Zeroth-order total energy: -140.17256446
|
|
First-order energy: -86.45730111
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.75 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 2 1.05377275 -0.01613183 -226.64599739 -0.01613183 -0.56711471 0.54D-01 0.74D-01 418.36
|
|
2 1 2 1.13170581 -0.61507787 -227.24494343 -0.59894604 -0.00138365 0.66D-03 0.34D-03 660.28
|
|
3 1 2 1.13385355 -0.61946025 -227.24932582 -0.00438238 -0.00281732 0.26D-04 0.53D-05 901.63
|
|
4 1 2 1.13423461 -0.61968265 -227.24954822 -0.00022240 -0.00003841 0.10D-05 0.32D-06 1142.30
|
|
5 1 2 1.13432462 -0.61971425 -227.24957982 -0.00003160 -0.00008491 0.59D-07 0.12D-07 1382.39
|
|
6 1 2 1.13433740 -0.61971826 -227.24958382 -0.00000401 -0.00000239 0.34D-08 0.85D-09 1622.34
|
|
7 1 2 1.13434142 -0.61971951 -227.24958508 -0.00000125 -0.00000364 0.24D-09 0.46D-10 1862.36
|
|
8 1 2 1.13434202 -0.61971965 -227.24958522 -0.00000014 -0.00000015 0.18D-10 0.35D-11 2102.36
|
|
9 1 2 1.13434223 -0.61971971 -227.24958527 -0.00000005 -0.00000019 0.15D-11 0.23D-12 2341.90
|
|
|
|
Energies without level shift correction:
|
|
|
|
9 1 2 1.13434223 -0.57941704 -227.20928260
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00939747 0.00402478
|
|
Space S -0.18867907 0.05638957
|
|
Space P -0.38134051 0.07392788
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.7%
|
|
S 14.9% 28.0%
|
|
P 0.2% 38.6% 0.0%
|
|
|
|
Initialization: 2.0%
|
|
Other: 1.7%
|
|
|
|
Total CPU: 2341.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00402478 gnorms= 0.05638957 gnormp= 0.07392788 gnorm= 1.13434223
|
|
ecorri= -0.00939747 ecorrs= -0.18867907 ecorrp= -0.38134051 ecorr= -0.61971971
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222002222220020 0.8243088
|
|
2222202222200020 -0.4503481
|
|
2222002022220022 -0.1361708
|
|
2222/02/222\002\ 0.1035300
|
|
222/\02222220020 -0.0949870
|
|
2222202022200022 0.0909943
|
|
222/\022222/\020 0.0629230
|
|
22222022222000/\ 0.0602184
|
|
222/\022222200/\ 0.0570449
|
|
222/202/222\002\ -0.0515146
|
|
|
|
|
|
RESULTS FOR STATE 2.1
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00402478 -0.00939746 0.59961741
|
|
Singles 0.05638957 -0.18867904 -0.40360611
|
|
Pairs 0.07392788 -0.38134050 -0.81573101
|
|
Total 1.13434223 -0.57941700 -0.61971971
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -226.62986557
|
|
Nuclear energy 101.97681114
|
|
Kinetic energy 227.27231098
|
|
One electron energy -511.23522716
|
|
Two electron energy 182.00883075
|
|
Virial quotient -0.99990001
|
|
Correlation energy -0.61971971
|
|
!RSPT2 STATE 2.1 Energy -227.249585272646
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <2.1|H|2.1> -227.193654846258
|
|
|
|
Correlation energy -0.63953000
|
|
!RSPT3 STATE 2.1 Energy -227.269395565717
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 * 61793.70 15429.66 15408.86 15721.45 15212.44 12.24 8.92 0.02
|
|
REAL TIME * 62207.06 SEC
|
|
DISK USED * 12.55 GB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -227.269395565717
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-227.26939557 -227.47279867 -227.26915720 -227.47309464 -226.62986557
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|