1729 lines
73 KiB
Plaintext
1729 lines
73 KiB
Plaintext
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Working directory : /state/partition2/1197211/molpro.VJdD3FDNaz/
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Global scratch directory : /state/partition2/1197211/molpro.VJdD3FDNaz/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1197211/molpro.VJdD3FDNaz/
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id : irsamc
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Nodes nprocs
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compute-12-3.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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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta states
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memory,1000,m
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file,2,c3nh_cas8_avtz_delta.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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C 0.00000000 0.00000000 -3.59120182
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C 0.00000000 0.00000000 -1.30693904
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C 0.00000000 0.00000000 1.28880240
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N 0.00000000 0.00000000 3.48692211
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H 0.00000000 0.00000000 -5.59619886}
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BASIS=AVTZ
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INT
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{MULTI
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occ,9,4,4,0
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closed,9,0,0,0
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pspace,1.0
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wf,26,1,0
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state,2
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lquant,0,2
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wf,26,4,0
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lquant,2
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expec2,lzz
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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,26,1,0}
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{RS3,shift=0.3
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wf,26,1,0
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state,1,2}
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{RS3,shift=0.3
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wf,26,4,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,26,1,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,26,4,0
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state,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta states
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64 bit serial version DATE: 01-Feb-22 TIME: 14:59:49
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 1000 MW
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Total memory per node: 1000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 1000.0 MW
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Permanent file 2 c3nh_cas8_avtz_delta.wfu assigned. Implementation=df Size= 28.39 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 = 26.00000000
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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 = -1.64444930
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_HOMO = 2.20000000
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_EHOMO = -0.42769768
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_LUMO = 10.10000000
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_ELUMO = 0.02572026
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_ENERGC = -169.04215444
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_ENERGU = -169.00688970
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_ENERGY = -169.04521877
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_ENERGY_METHOD = NEVPT2
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 76.84162663
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2144.20000000
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_STATUS = -1.00000000
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_VERSION = 0.20190010D+07
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_DATE = 02-Aug-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml
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_PGROUP = C2v
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_TIME = 10:46:51
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:4) = 1.65224566 1.65224566 1.65224566 1.65224566
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_DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:4) = -2.84377485 -2.84377485 -2.84377485 -2.84377485
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_LZLZ(1:4) = 0.00000000 -0.00000000 4.00000000 4.00000000
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_TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000
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_TRDMZ(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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2144 2142
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MCSCF MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.28 SEC
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DISK USED * 39.86 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 N S aug-cc-pVTZ selected for orbital group 2
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Library entry N P aug-cc-pVTZ selected for orbital group 2
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Library entry N D aug-cc-pVTZ selected for orbital group 2
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Library entry N F aug-cc-pVTZ selected for orbital group 2
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Library entry H S aug-cc-pVTZ selected for orbital group 3
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Library entry H P aug-cc-pVTZ selected for orbital group 3
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Library entry H D aug-cc-pVTZ selected for orbital group 3
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PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
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Geometry written to block 1 of record 700
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Point group C2v
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ATOMIC COORDINATES
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NR ATOM CHARGE X Y Z
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1 C 6.00 0.000000000 0.000000000 -3.591201820
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2 C 6.00 0.000000000 0.000000000 -1.306939040
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3 C 6.00 0.000000000 0.000000000 1.288802400
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4 N 7.00 0.000000000 0.000000000 3.486922110
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5 H 1.00 0.000000000 0.000000000 -5.596198860
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Bond lengths in Bohr (Angstrom)
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1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710
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( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857)
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Bond angles
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1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 295
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NUMBER OF SYMMETRY AOS: 257
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NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 )
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NUCLEAR REPULSION ENERGY 76.84162663
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EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1
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1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1
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1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
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1 2 1 2 1 1 1 1 1
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EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1
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1 2 1 2 1 1 1 1 1
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Eigenvalues of metric
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1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03
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2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
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3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02
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4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00
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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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276.300 MB (compressed) written to integral file ( 49.4%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288
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Memory used in sort: 16.55 MW
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SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.07 SEC, REAL TIME: 1.34 SEC
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SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 0.93 SEC
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FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 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 19 263.66 500 700 610 900 950 970 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 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
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2144 2142
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MCSCF MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 7.53 7.40 0.02
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REAL TIME * 8.49 SEC
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DISK USED * 873.59 MB
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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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State symmetry 1: Projection for operator LZ squared value = 0 2
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State symmetry 2: Projection for operator LZ squared value = 2
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Number of closed-shell orbitals: 9 ( 9 0 0 0 )
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Number of active orbitals: 8 ( 0 4 4 0 )
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Number of external orbitals: 190 ( 78 45 45 22 )
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State symmetry 1
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1
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Number of states: 2
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Number of CSFs: 900 (2468 determinants, 4900 intermediate states)
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State symmetry 2
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Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=4
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Number of states: 1
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Number of CSFs: 864 (2432 determinants, 4900 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
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1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
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1 1 1 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
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1 1 1 1 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1
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1 1 1 1 2 1 1 1 1
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333 0.33333
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Weight factors for state symmetry 2: 0.33333
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Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual )
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Total number of variables: 8430
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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 8 47 0 -168.57934589 -168.58020291 -0.00085702 0.02435175 0.00010376 0.00009426 0.60E-01 0.88
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2 6 26 0 -168.58020356 -168.58020357 -0.00000001 0.00015402 0.00000227 0.00000100 0.11E-03 1.67
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CONVERGENCE REACHED! Final gradient: 0.00000022 ( 0.22E-06)
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Final energy: -168.58020357
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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 4 1 s 0.99916
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2.1 2.00000 0.00000 2 1 s 0.98997
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3.1 2.00000 0.00000 3 1 s 0.99559
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4.1 2.00000 0.00000 1 1 s 0.99439
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5.1 2.00000 0.00000 1 4 s 0.45130 1 5 s 0.39969 2 4 s -0.28037 2 5 s -0.44527
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3 2 s 0.61448 3 1 pz 0.31260 4 2 s 0.71750 4 1 pz -0.28497
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6.1 2.00000 0.00000 1 2 s 0.62360 1 4 s 0.26797 1 1 pz 0.27457 2 2 s 0.70565
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2 4 s -0.31098 2 5 s -0.49213 2 3 pz 0.39649 3 5 s 0.39699
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7.1 2.00000 0.00000 1 2 s -0.47577 1 4 s -0.47112 1 3 pz -0.27584 2 2 s 0.28356
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2 4 s 0.26427 2 1 pz 0.54877 2 3 pz -0.55043 3 2 s 0.41694
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3 4 s 0.32509 3 1 pz -0.45619 4 2 s -0.25021 5 1 s -0.26478
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8.1 2.00000 0.00000 1 4 s -0.26083 1 1 pz 0.68359 2 1 pz -0.39213 5 1 s -0.72221
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5 3 s 0.38586
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9.1 2.00000 0.00000 1 4 s -0.56436 1 3 pz -0.25463 2 3 pz -0.54718 3 2 s -0.31687
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3 4 s 0.46012 3 1 pz -0.39892 4 2 s 0.50079 4 1 pz 0.75082
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1.2 1.00000 0.00000 1 1 px 0.26897 2 1 px 0.42169 3 1 px 0.55647 4 1 px 0.46883
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2.2 1.00000 0.00000 1 1 px 0.55310 2 1 px 0.48834 3 1 px -0.27739 4 1 px -0.46563
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3.2 1.00000 0.00000 1 1 px 0.63604 2 1 px -0.45258 3 1 px -0.35264 4 1 px 0.52712
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4.2 1.00000 0.00000 1 1 px 0.49457 2 1 px -0.72672 3 1 px 0.87576 4 1 px -0.74532
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1.3 1.00000 0.00000 1 1 py 0.26897 2 1 py 0.42169 3 1 py 0.55647 4 1 py 0.46883
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2.3 1.00000 0.00000 1 1 py 0.55310 2 1 py 0.48834 3 1 py -0.27739 4 1 py -0.46563
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3.3 1.00000 0.00000 1 1 py 0.63604 2 1 py -0.45258 3 1 py -0.35264 4 1 py 0.52712
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4.3 1.00000 0.00000 1 1 py 0.49457 2 1 py -0.72672 3 1 py 0.87576 4 1 py -0.74532
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CI Coefficients of symmetry 1
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=============================
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2200 2200 0.93276404 0.00000000
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2ba0 2200 -0.00533055 0.47146562
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2ab0 2200 0.00533055 -0.47146562
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2200 2ab0 0.00533055 0.47146562
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2200 2ba0 -0.00533055 -0.47146562
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2200 2020 -0.11608654 0.01396937
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2020 2200 -0.11608654 -0.01396937
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2ab0 2ba0 0.07611703 0.00000000
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2ba0 2ab0 0.07611703 0.00000000
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2200 a20b 0.00628915 0.06429157
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2200 b20a -0.00628915 -0.06429157
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b20a 2200 -0.00628915 0.06429157
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a20b 2200 0.00628915 -0.06429157
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0220 2200 -0.06280589 0.03402132
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2200 0220 -0.06280589 -0.03402132
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2200 abba -0.06266245 -0.00941145
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2200 baab -0.06266245 -0.00941145
|
|
abba 2200 -0.06266245 0.00941145
|
|
baab 2200 -0.06266245 0.00941145
|
|
2200 0202 -0.05242805 0.00120402
|
|
0202 2200 -0.05242805 -0.00120402
|
|
2ba0 2ba0 -0.05069053 -0.00000000
|
|
2ab0 2ab0 -0.05069053 -0.00000000
|
|
|
|
Energy: -168.74669591 -168.49695741
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
22a0 2b00 0.47146562
|
|
2b00 22a0 -0.47146562
|
|
2a00 22b0 0.47146562
|
|
22b0 2a00 -0.47146562
|
|
220a b200 0.06429157
|
|
b200 220a -0.06429157
|
|
a200 220b 0.06429157
|
|
220b a200 -0.06429157
|
|
|
|
Energy: -168.49695741
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -168.580203573223
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.52669690
|
|
One electron energy -378.97486413
|
|
Two electron energy 133.55303393
|
|
Virial ratio 2.00031750
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49967684
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.81154867
|
|
|
|
Results for state 2.1
|
|
=====================
|
|
!MCSCF STATE 2.1 Energy -168.496957406699
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.76217620
|
|
One electron energy -378.67637572
|
|
Two electron energy 133.33779169
|
|
Virial ratio 1.99842845
|
|
|
|
!MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.63333955
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.15126313
|
|
|
|
Results for state 1.4
|
|
=====================
|
|
!MCSCF STATE 1.4 Energy -168.496957406696
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.76217619
|
|
One electron energy -378.67637572
|
|
Two electron energy 133.33779169
|
|
Virial ratio 1.99842845
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.63333951
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.15126304
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -1.499676843191 au = -3.811548671118 Debye
|
|
!MCSCF expec <2.1|DMZ|2.1> -1.633339547702 au = -4.151263127647 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -1.633339514529 au = -4.151263043337 Debye
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <2.1|LZLZ|2.1> 4.000000000000
|
|
!MCSCF expec <1.4|LZLZ|1.4> 4.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.57900 4 1 s 0.99916
|
|
2.1 2.00000 -11.30203 2 1 s 0.99322
|
|
3.1 2.00000 -11.28784 3 1 s 0.99779
|
|
4.1 2.00000 -11.28626 1 1 s 0.99281
|
|
5.1 2.00000 -1.23543 1 4 s 0.45263 1 5 s 0.40053 2 4 s -0.28239 2 5 s -0.44963
|
|
3 2 s 0.61649 3 1 pz 0.30957 4 2 s 0.71506 4 1 pz -0.28473
|
|
6.1 2.00000 -1.09530 1 2 s 0.62569 1 4 s 0.26638 1 1 pz 0.27585 2 2 s 0.70299
|
|
2 4 s -0.31009 2 5 s -0.48782 2 3 pz 0.39898 3 5 s 0.39690
|
|
7.1 2.00000 -0.89488 1 2 s -0.47239 1 4 s -0.47281 1 3 pz -0.27631 2 2 s 0.28808
|
|
2 4 s 0.26383 2 1 pz 0.54723 2 3 pz -0.54994 3 2 s 0.41464
|
|
3 4 s 0.32607 3 1 pz -0.45959 4 2 s -0.25146 5 1 s -0.26469
|
|
8.1 2.00000 -0.74976 1 2 s -0.25014 1 4 s -0.25826 1 1 pz 0.68330 2 1 pz -0.39293
|
|
5 1 s -0.72232 5 3 s 0.38627
|
|
9.1 2.00000 -0.57865 1 4 s -0.56381 1 3 pz -0.25404 2 3 pz -0.54523 3 2 s -0.31875
|
|
3 4 s 0.45902 3 1 pz -0.39662 4 2 s 0.50235 4 1 pz 0.75071
|
|
1.2 1.93945 -0.52388 1 1 px 0.27764 2 1 px 0.42862 3 1 px 0.55177 4 1 px 0.46252
|
|
2.2 1.63137 -0.37619 1 1 px 0.55045 2 1 px 0.48171 3 1 px -0.28853 4 1 px -0.46923
|
|
3.2 0.38360 0.05204 1 1 px 0.63588 2 1 px -0.45783 3 1 px -0.34837 4 1 px 0.52522
|
|
4.2 0.04557 0.40934 1 1 px 0.49293 2 1 px -0.72379 3 1 px 0.87684 4 1 px -0.74834
|
|
1.3 1.93945 -0.52388 1 1 py 0.27764 2 1 py 0.42862 3 1 py 0.55177 4 1 py 0.46252
|
|
2.3 1.63137 -0.37619 1 1 py 0.55045 2 1 py 0.48171 3 1 py -0.28853 4 1 py -0.46923
|
|
3.3 0.38360 0.05204 1 1 py 0.63588 2 1 py -0.45783 3 1 py -0.34837 4 1 py 0.52522
|
|
4.3 0.04557 0.40934 1 1 py 0.49293 2 1 py -0.72379 3 1 py 0.87684 4 1 py -0.74834
|
|
|
|
EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2
|
|
1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1
|
|
1 1 1 1 1 1 1
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200 2200 0.93293160 0.00000000
|
|
2200 2ab0 0.00083272 0.47100161
|
|
2200 2ba0 -0.00083272 -0.47100161
|
|
2ba0 2200 -0.00083272 0.47100161
|
|
2ab0 2200 0.00083272 -0.47100161
|
|
2020 2200 -0.11606426 -0.00868549
|
|
2200 2020 -0.11606426 0.00868549
|
|
2ab0 2ba0 0.07611363 -0.00000000
|
|
2ba0 2ab0 0.07611363 -0.00000000
|
|
b20a 2200 -0.00603560 0.06432540
|
|
a20b 2200 0.00603560 -0.06432540
|
|
2200 a20b 0.00603560 0.06432540
|
|
2200 b20a -0.00603560 -0.06432540
|
|
abba 2200 -0.06299197 0.01003686
|
|
baab 2200 -0.06299197 0.01003686
|
|
2200 abba -0.06299197 -0.01003686
|
|
2200 baab -0.06299197 -0.01003686
|
|
2200 0220 -0.06276875 -0.03223199
|
|
0220 2200 -0.06276875 0.03223199
|
|
0202 2200 -0.05225234 -0.00091960
|
|
2200 0202 -0.05225234 0.00091960
|
|
2ba0 2ba0 -0.05069629 0.00000000
|
|
2ab0 2ab0 -0.05069629 0.00000000
|
|
|
|
Energy: -168.74669591 -168.49695741
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
22a0 2b00 0.47100161
|
|
2b00 22a0 -0.47100161
|
|
2a00 22b0 0.47100161
|
|
22b0 2a00 -0.47100161
|
|
220a b200 0.06432541
|
|
b200 220a -0.06432541
|
|
a200 220b 0.06432541
|
|
220b a200 -0.06432541
|
|
|
|
Energy: -168.49695741
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 9.82 2.29 7.40 0.02
|
|
REAL TIME * 10.98 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.44 sec, npass= 1 Memory used: 1.18 MW
|
|
|
|
|
|
Number of p-space configurations: 8
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.74669591
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -12.66396649
|
|
Zeroth-order total energy: -117.87069573
|
|
First-order energy: -50.87600018
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04828702 -0.01448611 -168.76118201 -0.01448611 -0.45376934 0.48D-01 0.73D-01 2.47
|
|
2 1 1 1.12304802 -0.49344324 -169.24013914 -0.47895713 0.00099748 0.97D-04 0.13D-03 5.23
|
|
3 1 1 1.12251558 -0.49396267 -169.24065857 -0.00051943 -0.00046424 0.12D-05 0.41D-06 7.99
|
|
4 1 1 1.12261108 -0.49399526 -169.24069117 -0.00003260 0.00000476 0.66D-08 0.66D-08 10.74
|
|
5 1 1 1.12261134 -0.49399539 -169.24069129 -0.00000012 -0.00000272 0.96D-10 0.59D-10 13.48
|
|
6 1 1 1.12261202 -0.49399558 -169.24069148 -0.00000019 0.00000002 0.14D-11 0.72D-12 16.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12261202 -0.45721197 -169.20390788
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00617825 0.00281760
|
|
Space S -0.13468718 0.04758496
|
|
Space P -0.31634654 0.07220946
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.8%
|
|
S 17.6% 16.8%
|
|
P 0.3% 48.5% 0.7%
|
|
|
|
Initialization: 6.3%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 16.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00281760 gnorms= 0.04758496 gnormp= 0.07220946 gnorm= 1.12261202
|
|
ecorri= -0.00617825 ecorrs= -0.13468718 ecorrp= -0.31634654 ecorr= -0.49399558
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9329316
|
|
222222/\02/\0 -0.1268098
|
|
2222220202200 -0.1160640
|
|
2222222002020 -0.1160640
|
|
22222/\/\2200 0.1077495
|
|
222222200/\/\ 0.1077495
|
|
22222/2\02/0\ -0.0712197
|
|
222222/0\/2\0 -0.0712197
|
|
22222/2\0/2\0 -0.0703533
|
|
2222222000220 -0.0627691
|
|
2222202202200 -0.0627691
|
|
22222/20\/20\ -0.0569866
|
|
2222222000202 -0.0522523
|
|
2222202022200 -0.0522523
|
|
222222/0\2/0\ -0.0518050
|
|
|
|
|
|
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 0.00281760 -0.00617825 0.48064492
|
|
Singles 0.04758496 -0.13468717 -0.29104605
|
|
Pairs 0.07220946 -0.31634651 -0.68359445
|
|
Total 1.12261202 -0.45721193 -0.49399558
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.74669591
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.89167696
|
|
One electron energy -378.75357351
|
|
Two electron energy 132.67125540
|
|
Virial quotient -1.00206650
|
|
Correlation energy -0.49399558
|
|
!RSPT2 STATE 1.1 Energy -169.240691482996
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49562012
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.80123819
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.204632081186
|
|
|
|
Correlation energy -0.51408465
|
|
!RSPT3 STATE 1.1 Energy -169.260780551914
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 82.38 72.55 2.29 7.40 0.02
|
|
REAL TIME * 84.82 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 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
|
|
2 -168.49695741
|
|
1 -168.74669591
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -12.13533107
|
|
Zeroth-order total energy: -117.34206030
|
|
First-order energy: -51.15489710
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.06205722 -0.01861717 -168.51557457 -0.01861717 -0.48256652 0.62D-01 0.78D-01 4.34
|
|
2 1 2 1.14300957 -0.53058338 -169.02754078 -0.51196621 0.00102557 0.12D-03 0.17D-03 7.09
|
|
3 1 2 1.14288355 -0.53131847 -169.02827587 -0.00073509 -0.00053533 0.23D-05 0.60D-06 9.83
|
|
4 1 2 1.14298520 -0.53135460 -169.02831201 -0.00003614 0.00000971 0.12D-07 0.21D-07 12.56
|
|
5 1 2 1.14298667 -0.53135512 -169.02831252 -0.00000051 -0.00000421 0.61D-09 0.13D-09 15.27
|
|
6 1 2 1.14298755 -0.53135537 -169.02831278 -0.00000025 0.00000012 0.42D-11 0.86D-11 17.97
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.14298755 -0.48845911 -168.98541651
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00817728 0.00406062
|
|
Space S -0.15109945 0.06122948
|
|
Space P -0.32918238 0.07769745
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 20.1%
|
|
S 15.8% 15.1%
|
|
P 0.3% 43.4% 0.4%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.8%
|
|
|
|
Total CPU: 18.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00406062 gnorms= 0.06122948 gnormp= 0.07769745 gnorm= 1.14298755
|
|
ecorri= -0.00817728 ecorrs= -0.15109945 ecorrp= -0.32918238 ecorr= -0.53135537
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\02200 0.6660961
|
|
2222222002/\0 -0.6660961
|
|
22222/20\2200 0.0909688
|
|
222222200/20\ -0.0909688
|
|
222222200/\20 0.0681432
|
|
22222/\202200 -0.0681432
|
|
222222/\0/2\0 -0.0611703
|
|
22222/2\02/\0 0.0611703
|
|
22222/\20/2\0 0.0547936
|
|
22222/2\0/\20 -0.0547936
|
|
222222/\00220 -0.0539181
|
|
2222202202/\0 0.0539181
|
|
22222/2\02200 0.0528327
|
|
222222200/2\0 -0.0528327
|
|
222222/0\2/\0 -0.0504459
|
|
222222/\02/0\ 0.0504459
|
|
|
|
|
|
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 0.00406062 -0.00817728 0.51356448
|
|
Singles 0.06122948 -0.15109943 -0.32873785
|
|
Pairs 0.07769745 -0.32918233 -0.71618200
|
|
Total 1.14298755 -0.48845904 -0.53135537
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.49695741
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.05109000
|
|
One electron energy -378.32199382
|
|
Two electron energy 132.45205441
|
|
Virial quotient -0.99986526
|
|
Correlation energy -0.53135537
|
|
!RSPT2 STATE 2.1 Energy -169.028312776914
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.60125577
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.06971964
|
|
|
|
!RSPT expec <2.1|H|2.1> -168.969521023484
|
|
|
|
Correlation energy -0.54013431
|
|
!RSPT3 STATE 2.1 Energy -169.037091714442
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 156.53 74.13 72.55 2.29 7.40 0.02
|
|
REAL TIME * 160.10 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 4 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 544 conf 864 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14024 conf 99488 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 19
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.49695741
|
|
1 -168.51310546
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17184
|
|
Number of singly external configurations: 4382840
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5183584
|
|
Total number of uncontracted configurations: 504380824
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -12.13533355
|
|
Zeroth-order total energy: -117.34206278
|
|
First-order energy: -51.15489462
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5070674 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 717920 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 1.06205734 -0.01861720 -168.51557461 -0.01861720 -0.48256670 0.62D-01 0.78D-01 4.19
|
|
2 1 2 1.14300967 -0.53058361 -169.02754102 -0.51196641 0.00102557 0.12D-03 0.17D-03 6.92
|
|
3 1 2 1.14288363 -0.53131869 -169.02827610 -0.00073508 -0.00053533 0.23D-05 0.60D-06 9.65
|
|
4 1 2 1.14298529 -0.53135483 -169.02831223 -0.00003614 0.00000971 0.12D-07 0.21D-07 12.37
|
|
5 1 2 1.14298675 -0.53135534 -169.02831275 -0.00000051 -0.00000421 0.61D-09 0.13D-09 15.08
|
|
6 1 2 1.14298763 -0.53135559 -169.02831300 -0.00000025 0.00000012 0.42D-11 0.86D-11 17.79
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.14298763 -0.48845930 -168.98541671
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00817731 0.00406063
|
|
Space S -0.15109963 0.06122959
|
|
Space P -0.32918237 0.07769742
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 19.6%
|
|
S 15.9% 15.1%
|
|
P 0.3% 43.7% 0.7%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 17.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00406063 gnorms= 0.06122959 gnormp= 0.07769742 gnorm= 1.14298763
|
|
ecorri= -0.00817731 ecorrs= -0.15109963 ecorrp= -0.32918237 ecorr= -0.53135559
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0022\0 0.6660974
|
|
2222222/02\00 0.6660973
|
|
22222220/\200 0.0909704
|
|
22222/200220\ 0.0909704
|
|
2222222/0\/\0 0.0710517
|
|
222220/2022\0 -0.0592895
|
|
2222222/00\20 -0.0592895
|
|
22222/\/022\0 -0.0563029
|
|
222222/\/2\00 -0.0546957
|
|
222222/20\200 -0.0541773
|
|
22222/2002\20 -0.0541769
|
|
2222222/0\200 0.0528154
|
|
22222/20022\0 0.0528150
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00406063 -0.00817730 0.51356465
|
|
Singles 0.06122959 -0.15109961 -0.32873826
|
|
Pairs 0.07769742 -0.32918232 -0.71618199
|
|
Total 1.14298763 -0.48845923 -0.53135559
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.49695741
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.05108837
|
|
One electron energy -378.32199092
|
|
Two electron energy 132.45205129
|
|
Virial quotient -0.99986528
|
|
Correlation energy -0.53135559
|
|
!RSPT2 STATE 2.4 Energy -169.028312999918
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.60123971
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.06967883
|
|
|
|
!RSPT expec <2.4|H|2.4> -168.969521155113
|
|
|
|
Correlation energy -0.54013450
|
|
!RSPT3 STATE 2.4 Energy -169.037091904979
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 229.74 73.22 74.13 72.55 2.29 7.40 0.02
|
|
REAL TIME * 234.46 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 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 -168.74669591
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -8.29596785
|
|
Zeroth-order total energy: -113.50269709
|
|
First-order energy: -55.24399881
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04592258 -0.01377677 -168.76047268 -0.01377677 -0.45018709 0.46D-01 0.72D-01 1.86
|
|
2 1 1 1.11979043 -0.48885239 -169.23554830 -0.47507562 0.00095647 0.82D-04 0.13D-03 4.59
|
|
3 1 1 1.11927187 -0.48934335 -169.23603925 -0.00049095 -0.00044455 0.10D-05 0.36D-06 7.33
|
|
4 1 1 1.11935913 -0.48937316 -169.23606906 -0.00002981 0.00000441 0.51D-08 0.58D-08 10.04
|
|
5 1 1 1.11935945 -0.48937329 -169.23606920 -0.00000014 -0.00000253 0.77D-10 0.44D-10 12.75
|
|
6 1 1 1.11936003 -0.48937346 -169.23606936 -0.00000016 0.00000002 0.89D-12 0.58D-12 15.46
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11936003 -0.45356545 -169.20026135
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00602174 0.00265203
|
|
Space S -0.13237846 0.04530051
|
|
Space P -0.31516525 0.07140749
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.4%
|
|
S 18.3% 17.6%
|
|
P 0.4% 50.1% 0.6%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 15.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00265203 gnorms= 0.04530051 gnormp= 0.07140749 gnorm= 1.11936003
|
|
ecorri= -0.00602174 ecorrs= -0.13237846 ecorrp= -0.31516525 ecorr= -0.48937346
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9329316
|
|
222222/\02/\0 -0.1268098
|
|
2222220202200 -0.1160640
|
|
2222222002020 -0.1160640
|
|
22222/\/\2200 0.1077495
|
|
222222200/\/\ 0.1077495
|
|
22222/2\02/0\ -0.0712197
|
|
222222/0\/2\0 -0.0712197
|
|
22222/2\0/2\0 -0.0703533
|
|
2222222000220 -0.0627691
|
|
2222202202200 -0.0627691
|
|
22222/20\/20\ -0.0569866
|
|
2222222000202 -0.0522523
|
|
2222202022200 -0.0522523
|
|
222222/0\2/0\ -0.0518050
|
|
|
|
|
|
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 0.00265203 -0.00602174 0.47637914
|
|
Singles 0.04530051 -0.13237845 -0.28565890
|
|
Pairs 0.07140749 -0.31516523 -0.68009370
|
|
Total 1.11936003 -0.45356542 -0.48937346
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.74669591
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.88179208
|
|
One electron energy -378.74997515
|
|
Two electron energy 132.67227916
|
|
Virial quotient -1.00209778
|
|
Correlation energy -0.48937346
|
|
!RSPT2 STATE 1.1 Energy -169.236069362331
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49851445
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.80859437
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.206017228737
|
|
|
|
Correlation energy -0.51414592
|
|
!RSPT3 STATE 1.1 Energy -169.260841828855
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 300.93 71.19 73.22 74.13 72.55 2.29 7.40 0.02
|
|
REAL TIME * 306.75 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 563 conf 900 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14309 conf 99988 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 8
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 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
|
|
2 -168.49695741
|
|
1 -168.74669591
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17340
|
|
Number of singly external configurations: 4388440
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5189340
|
|
Total number of uncontracted configurations: 507070340
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -8.07356968
|
|
Zeroth-order total energy: -113.28029892
|
|
First-order energy: -55.21665849
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.23 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.05212569 -0.01563771 -168.51259511 -0.01563771 -0.46949332 0.52D-01 0.75D-01 4.52
|
|
2 1 2 1.12955118 -0.51318035 -169.01013776 -0.49754265 0.00094924 0.87D-04 0.14D-03 7.27
|
|
3 1 2 1.12939420 -0.51379871 -169.01075612 -0.00061836 -0.00045920 0.14D-05 0.39D-06 10.01
|
|
4 1 2 1.12947616 -0.51382745 -169.01078486 -0.00002874 0.00000716 0.56D-08 0.96D-08 12.76
|
|
5 1 2 1.12947710 -0.51382778 -169.01078519 -0.00000033 -0.00000304 0.16D-09 0.51D-10 15.50
|
|
6 1 2 1.12947770 -0.51382795 -169.01078536 -0.00000017 0.00000006 0.10D-11 0.16D-11 18.22
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.12947770 -0.47498464 -168.97194205
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00758491 0.00341613
|
|
Space S -0.14276880 0.05149382
|
|
Space P -0.32463093 0.07456774
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 20.9%
|
|
S 15.6% 15.0%
|
|
P 0.3% 42.8% 0.7%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.6%
|
|
|
|
Total CPU: 18.2 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00341613 gnorms= 0.05149382 gnormp= 0.07456774 gnorm= 1.12947770
|
|
ecorri= -0.00758491 ecorrs= -0.14276880 ecorrp= -0.32463093 ecorr= -0.51382795
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/\02200 0.6660961
|
|
2222222002/\0 -0.6660961
|
|
22222/20\2200 0.0909688
|
|
222222200/20\ -0.0909688
|
|
222222200/\20 0.0681432
|
|
22222/\202200 -0.0681432
|
|
222222/\0/2\0 -0.0611703
|
|
22222/2\02/\0 0.0611703
|
|
22222/\20/2\0 0.0547936
|
|
22222/2\0/\20 -0.0547936
|
|
222222/\00220 -0.0539181
|
|
2222202202/\0 0.0539181
|
|
22222/2\02200 0.0528327
|
|
222222200/2\0 -0.0528327
|
|
222222/0\2/\0 -0.0504459
|
|
222222/\02/0\ 0.0504459
|
|
|
|
|
|
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 0.00341613 -0.00758491 0.49741752
|
|
Singles 0.05149382 -0.14276879 -0.30888829
|
|
Pairs 0.07456774 -0.32463090 -0.70235718
|
|
Total 1.12947770 -0.47498460 -0.51382795
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.49695741
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.06071393
|
|
One electron energy -378.37780849
|
|
Two electron energy 132.52539651
|
|
Virial quotient -0.99970467
|
|
Correlation energy -0.51382795
|
|
!RSPT2 STATE 2.1 Energy -169.010785357639
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -1.61899213
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.11479802
|
|
|
|
!RSPT expec <2.1|H|2.1> -168.972553155718
|
|
|
|
Correlation energy -0.53717478
|
|
!RSPT3 STATE 2.1 Energy -169.034132189882
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 375.02 74.09 71.19 73.22 74.13 72.55 2.29 7.40 0.02
|
|
REAL TIME * 381.98 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
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: 4 Singlet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 544 conf 864 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21791 conf 95172 CSFs
|
|
N-2 el internal: 14024 conf 99488 CSFs
|
|
|
|
Number of electrons in valence space: 18
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 4 ( 4 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 5 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 4 4 0 )
|
|
Number of external orbitals: 190 ( 78 45 45 22 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 19
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -168.49695741
|
|
1 -168.51310546
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 95172
|
|
|
|
Number of internal configurations: 17184
|
|
Number of singly external configurations: 4382840
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 5183584
|
|
Total number of uncontracted configurations: 504380824
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.58D-02 FXMAX= 0.61D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04835586
|
|
Zeroth-order valence energy: -8.07357150
|
|
Zeroth-order total energy: -113.28030073
|
|
First-order energy: -55.21665667
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5070674 words, CPU-Time: 0.21 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 717920 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 1.05212578 -0.01563773 -168.51259514 -0.01563773 -0.46949349 0.52D-01 0.75D-01 3.81
|
|
2 1 2 1.12955127 -0.51318058 -169.01013799 -0.49754285 0.00094923 0.87D-04 0.14D-03 6.54
|
|
3 1 2 1.12939428 -0.51379894 -169.01075634 -0.00061835 -0.00045920 0.14D-05 0.39D-06 9.26
|
|
4 1 2 1.12947625 -0.51382768 -169.01078508 -0.00002874 0.00000716 0.56D-08 0.96D-08 11.97
|
|
5 1 2 1.12947718 -0.51382801 -169.01078541 -0.00000033 -0.00000304 0.16D-09 0.51D-10 14.68
|
|
6 1 2 1.12947778 -0.51382818 -169.01078558 -0.00000017 0.00000006 0.10D-11 0.16D-11 17.49
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 2 1.12947778 -0.47498484 -168.97194225
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00758494 0.00341615
|
|
Space S -0.14276898 0.05149391
|
|
Space P -0.32463093 0.07456772
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 17.8%
|
|
S 16.1% 15.3%
|
|
P 0.3% 45.1% 0.6%
|
|
|
|
Initialization: 2.1%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 17.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00341615 gnorms= 0.05149391 gnormp= 0.07456772 gnorm= 1.12947778
|
|
ecorri= -0.00758494 ecorrs= -0.14276898 ecorrp= -0.32463093 ecorr= -0.51382818
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222/0022\0 0.6660974
|
|
2222222/02\00 0.6660973
|
|
22222220/\200 0.0909704
|
|
22222/200220\ 0.0909704
|
|
2222222/0\/\0 0.0710517
|
|
222220/2022\0 -0.0592895
|
|
2222222/00\20 -0.0592895
|
|
22222/\/022\0 -0.0563029
|
|
222222/\/2\00 -0.0546957
|
|
222222/20\200 -0.0541773
|
|
22222/2002\20 -0.0541769
|
|
2222222/0\200 0.0528154
|
|
22222/20022\0 0.0528150
|
|
|
|
|
|
RESULTS FOR STATE 2.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00341615 -0.00758493 0.49741770
|
|
Singles 0.05149391 -0.14276896 -0.30888868
|
|
Pairs 0.07456772 -0.32463090 -0.70235720
|
|
Total 1.12947778 -0.47498480 -0.51382818
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.49695741
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.06071258
|
|
One electron energy -378.37780617
|
|
Two electron energy 132.52539396
|
|
Virial quotient -0.99970468
|
|
Correlation energy -0.51382818
|
|
!RSPT2 STATE 2.4 Energy -169.010785582264
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -1.61897652
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.11475835
|
|
|
|
!RSPT expec <2.4|H|2.4> -168.972553287310
|
|
|
|
Correlation energy -0.53717497
|
|
!RSPT3 STATE 2.4 Energy -169.034132378161
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 284.23 500 700 610 900 950 970 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
|
|
1700(1)
|
|
OPER
|
|
|
|
2 12 28.39 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2144 2142
|
|
MCSCF MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 448.14 73.12 74.09 71.19 73.22 74.13 72.55 2.29 7.40 0.02
|
|
REAL TIME * 456.23 SEC
|
|
DISK USED * 873.59 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.034132378161
|
|
|
|
RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
|
-169.03413238 -169.03413219 -169.26084183 -169.03709190 -169.03709171 -169.26078055 -168.49695741
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|