1294 lines
54 KiB
Plaintext
1294 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1197195/molpro.8IDzBpEcrZ/
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Global scratch directory : /state/partition2/1197195/molpro.8IDzBpEcrZ/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1197195/molpro.8IDzBpEcrZ/
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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 Sigma(-) states
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memory,1000,m
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file,2,c3nh_cas8_avtz_stv2.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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wf,26,4,0
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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,26,4,0}
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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,26,4,0}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-) stat
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64 bit serial version DATE: 01-Feb-22 TIME: 14:49:19
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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_stv2.wfu assigned. Implementation=df Size= 25.49 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 = -169.06880579
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_ENERGY = -169.07221752
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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 = 2143.20000000
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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 = 10:35:44
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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) = 1.65169915 1.65169915
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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) = -2.84377485 -2.84377485
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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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_LZLZ(1:2) = -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 11 25.49 500 610 700 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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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.50 SEC
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DISK USED * 36.97 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: 1.03 SEC, REAL TIME: 1.33 SEC
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SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.75 SEC, REAL TIME: 0.92 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 11 25.49 500 610 700 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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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 7.41 7.28 0.01
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REAL TIME * 8.68 SEC
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DISK USED * 870.69 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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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: 1
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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/NATURAL (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 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
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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: 0.50000
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Weight factors for state symmetry 2: 0.50000
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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: 5962
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Second-order MCSCF: L-BFGS accelerated
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ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME
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1 20 68 0 -168.63079789 -168.63079789 -0.00000000 0.00003055 0.00000000 0.00000001 0.11E-05 1.07
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07)
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Final energy: -168.63079789
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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 0.99917
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2.1 2.00000 0.00000 2 1 s 0.98455
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3.1 2.00000 0.00000 3 1 s 0.99186
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4.1 2.00000 0.00000 1 1 s 0.99256
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5.1 2.00000 0.00000 1 4 s 0.44698 1 5 s 0.39861 2 4 s -0.27837 2 5 s -0.44561
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3 2 s 0.61585 3 1 pz 0.30977 4 2 s 0.71685 4 1 pz -0.28440
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6.1 2.00000 0.00000 1 2 s 0.62107 1 4 s 0.26352 1 1 pz 0.27053 2 2 s 0.70505
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2 4 s -0.30498 2 5 s -0.49033 2 3 pz 0.38948 3 5 s 0.39522
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7.1 2.00000 0.00000 1 2 s -0.47863 1 4 s -0.47702 1 3 pz -0.27683 2 2 s 0.27656
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2 4 s 0.26675 2 1 pz 0.54713 2 3 pz -0.55332 3 2 s 0.41611
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3 4 s 0.32808 3 1 pz -0.45780 4 2 s -0.25045 5 1 s -0.26749
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8.1 2.00000 0.00000 1 4 s -0.25604 1 1 pz 0.68223 2 1 pz -0.39188 5 1 s -0.72314
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5 3 s 0.38556
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9.1 2.00000 0.00000 1 4 s -0.56559 1 3 pz -0.25567 2 3 pz -0.54840 3 2 s -0.31681
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3 4 s 0.46263 3 1 pz -0.39792 4 2 s 0.50065 4 1 pz 0.75170
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1.2 1.00000 0.00000 1 1 px 0.25834 2 1 px 0.40986 3 1 px 0.56307 4 1 px 0.48141
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2.2 1.00000 0.00000 1 1 px 0.56405 2 1 px 0.49671 3 1 px -0.27067 4 1 px -0.45062
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3.2 1.00000 0.00000 1 1 px 0.65646 2 1 px -0.48291 3 1 px -0.36799 4 1 px 0.54859
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4.2 1.00000 0.00000 1 1 px 0.50169 2 1 px -0.74136 3 1 px 0.87423 4 1 px -0.73722
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1.3 1.00000 0.00000 1 1 py 0.25834 2 1 py 0.40986 3 1 py 0.56307 4 1 py 0.48141
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2.3 1.00000 0.00000 1 1 py 0.56405 2 1 py 0.49671 3 1 py -0.27067 4 1 py -0.45062
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3.3 1.00000 0.00000 1 1 py 0.65646 2 1 py -0.48291 3 1 py -0.36799 4 1 py 0.54859
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4.3 1.00000 0.00000 1 1 py 0.50169 2 1 py -0.74136 3 1 py 0.87423 4 1 py -0.73722
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CI Coefficients of symmetry 1
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=============================
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2200 2200 0.93192694
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2020 2200 -0.11721734
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2200 2020 -0.11721732
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2ab0 2ba0 0.07625465
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2ba0 2ab0 0.07625465
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2200 0220 -0.06320377
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0220 2200 -0.06320374
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abba 2200 -0.06261414
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baab 2200 -0.06261414
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2200 abba -0.06261413
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2200 baab -0.06261413
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0202 2200 -0.05316952
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2200 0202 -0.05316950
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2ba0 2ba0 -0.05018882
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2ab0 2ab0 -0.05018882
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Energy: -168.75092611
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CI Coefficients of symmetry 4
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=============================
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2a00 22b0 -0.46883646
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2b00 22a0 0.46883646
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22b0 2a00 -0.46883629
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22a0 2b00 0.46883629
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a200 220b -0.07564128
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b200 220a 0.07564128
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220b a200 -0.07564123
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220a b200 0.07564123
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Energy: -168.51066967
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -168.750926105648
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Nuclear energy 76.84162663
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Kinetic energy 168.53972562
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One electron energy -378.98138551
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Two electron energy 133.38883278
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Virial ratio 2.00125312
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!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48797851
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Dipole moment /Debye 0.00000000 0.00000000 -3.78181643
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Results for state 1.4
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=====================
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!MCSCF STATE 1.4 Energy -168.510669665907
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Nuclear energy 76.84162663
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Kinetic energy 168.84892377
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One electron energy -378.78370464
|
|
Two electron energy 133.43140835
|
|
Virial ratio 1.99799671
|
|
|
|
!MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.57575871
|
|
Dipole moment /Debye 0.00000000 0.00000000 -4.00491683
|
|
|
|
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> -1.487978513254 au = -3.781816429716 Debye
|
|
!MCSCF expec <1.4|DMZ|1.4> -1.575758714063 au = -4.004916832488 Debye
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.4|LZLZ|1.4> 0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58050 4 1 s 0.99917
|
|
2.1 2.00000 -11.29136 2 1 s 0.98455
|
|
3.1 2.00000 -11.28643 3 1 s 0.99186
|
|
4.1 2.00000 -11.27720 1 1 s 0.99256
|
|
5.1 2.00000 -1.23575 1 4 s 0.44698 1 5 s 0.39861 2 4 s -0.27837 2 5 s -0.44561
|
|
3 2 s 0.61585 3 1 pz 0.30977 4 2 s 0.71685 4 1 pz -0.28440
|
|
6.1 2.00000 -1.08870 1 2 s 0.62107 1 4 s 0.26352 1 1 pz 0.27053 2 2 s 0.70505
|
|
2 4 s -0.30498 2 5 s -0.49033 2 3 pz 0.38948 3 5 s 0.39522
|
|
7.1 2.00000 -0.89172 1 2 s -0.47863 1 4 s -0.47702 1 3 pz -0.27683 2 2 s 0.27656
|
|
2 4 s 0.26675 2 1 pz 0.54713 2 3 pz -0.55332 3 2 s 0.41611
|
|
3 4 s 0.32808 3 1 pz -0.45780 4 2 s -0.25045 5 1 s -0.26749
|
|
8.1 2.00000 -0.74448 1 4 s -0.25604 1 1 pz 0.68223 2 1 pz -0.39188 5 1 s -0.72314
|
|
5 3 s 0.38556
|
|
9.1 2.00000 -0.57997 1 4 s -0.56559 1 3 pz -0.25567 2 3 pz -0.54840 3 2 s -0.31681
|
|
3 4 s 0.46263 3 1 pz -0.39792 4 2 s 0.50065 4 1 pz 0.75170
|
|
1.2 1.93917 -0.52399 1 1 px 0.27616 2 1 px 0.42325 3 1 px 0.55442 4 1 px 0.46872
|
|
2.2 1.69988 -0.38163 1 1 px 0.55106 2 1 px 0.48914 3 1 px -0.28724 4 1 px -0.46589
|
|
3.2 0.31184 0.07090 1 1 px 0.65635 2 1 px -0.47665 3 1 px -0.37559 4 1 px 0.54919
|
|
4.2 0.04910 0.41522 1 1 px 0.50675 2 1 px -0.74291 3 1 px 0.87124 4 1 px -0.73545
|
|
1.3 1.93917 -0.52399 1 1 py 0.27616 2 1 py 0.42325 3 1 py 0.55442 4 1 py 0.46872
|
|
2.3 1.69988 -0.38163 1 1 py 0.55106 2 1 py 0.48914 3 1 py -0.28724 4 1 py -0.46589
|
|
3.3 0.31184 0.07090 1 1 py 0.65635 2 1 py -0.47665 3 1 py -0.37559 4 1 py 0.54919
|
|
4.3 0.04910 0.41522 1 1 py 0.50675 2 1 py -0.74291 3 1 py 0.87124 4 1 py -0.73545
|
|
|
|
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 0.93206564
|
|
2020 2200 -0.11686924
|
|
2200 2020 -0.11686924
|
|
2ab0 2ba0 0.07603664
|
|
2ba0 2ab0 0.07603664
|
|
0220 2200 -0.06376352
|
|
2200 0220 -0.06376352
|
|
abba 2200 -0.06367433
|
|
baab 2200 -0.06367433
|
|
2200 abba -0.06367433
|
|
2200 baab -0.06367433
|
|
0202 2200 -0.05221671
|
|
2200 0202 -0.05221671
|
|
2ba0 2ba0 -0.05004313
|
|
2ab0 2ab0 -0.05004313
|
|
|
|
Energy: -168.75092611
|
|
|
|
|
|
CI Coefficients of symmetry 4
|
|
=============================
|
|
|
|
2a00 22b0 -0.46800941
|
|
2b00 22a0 0.46800941
|
|
22b0 2a00 -0.46800922
|
|
22a0 2b00 0.46800922
|
|
a200 220b -0.07634959
|
|
b200 220a 0.07634959
|
|
220b a200 -0.07634956
|
|
220a b200 0.07634956
|
|
|
|
Energy: -168.51066967
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 9.13 1.71 7.28 0.01
|
|
REAL TIME * 10.54 SEC
|
|
DISK USED * 870.69 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: 0.45 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 -168.75092611
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-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= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04825957
|
|
Zeroth-order valence energy: -12.65368640
|
|
Zeroth-order total energy: -117.86031934
|
|
First-order energy: -50.89060677
|
|
|
|
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 1.04690696 -0.01407209 -168.76499820 -0.01407209 -0.44942157 0.47D-01 0.72D-01 2.47
|
|
2 1 1 1.12111493 -0.48900220 -169.23992831 -0.47493011 0.00082190 0.92D-04 0.14D-03 5.19
|
|
3 1 1 1.12082955 -0.48961737 -169.24054348 -0.00061517 -0.00048437 0.12D-05 0.41D-06 7.92
|
|
4 1 1 1.12091948 -0.48964842 -169.24057452 -0.00003105 0.00000419 0.61D-08 0.66D-08 10.63
|
|
5 1 1 1.12092051 -0.48964877 -169.24057488 -0.00000036 -0.00000276 0.91D-10 0.53D-10 13.33
|
|
6 1 1 1.12092118 -0.48964896 -169.24057507 -0.00000019 0.00000002 0.11D-11 0.68D-12 16.13
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12092118 -0.45337261 -169.20429871
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00617856 0.00282252
|
|
Space S -0.13283012 0.04640940
|
|
Space P -0.31436393 0.07168925
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.9%
|
|
S 17.6% 16.8%
|
|
P 0.3% 48.7% 0.4%
|
|
|
|
Initialization: 6.2%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 16.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282252 gnorms= 0.04640940 gnormp= 0.07168925 gnorm= 1.12092118
|
|
ecorri= -0.00617856 ecorrs= -0.13283012 ecorrp= -0.31436393 ecorr= -0.48964896
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9320657
|
|
222222/\02/\0 -0.1260796
|
|
2222220202200 -0.1168690
|
|
2222222002020 -0.1168690
|
|
22222/\/\2200 0.1093056
|
|
222222200/\/\ 0.1093056
|
|
22222/2\02/0\ -0.0715608
|
|
222222/0\/2\0 -0.0715608
|
|
22222/2\0/2\0 -0.0712504
|
|
2222222000220 -0.0637639
|
|
2222202202200 -0.0637639
|
|
22222/20\/20\ -0.0566012
|
|
2222202022200 -0.0522167
|
|
2222222000202 -0.0522167
|
|
222222/0\2/0\ -0.0514943
|
|
|
|
|
|
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 0.00282252 -0.00617855 0.47630306
|
|
Singles 0.04640940 -0.13283011 -0.28691688
|
|
Pairs 0.07168925 -0.31436391 -0.67903514
|
|
Total 1.12092118 -0.45337257 -0.48964896
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75092611
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.90322099
|
|
One electron energy -378.76829302
|
|
Two electron energy 132.68609133
|
|
Virial quotient -1.00199732
|
|
Correlation energy -0.48964896
|
|
!RSPT2 STATE 1.1 Energy -169.240575065142
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48437739
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.77266390
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.206081486260
|
|
|
|
Correlation energy -0.51019330
|
|
!RSPT3 STATE 1.1 Energy -169.261119406530
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 81.03 71.91 1.71 7.28 0.01
|
|
REAL TIME * 83.68 SEC
|
|
DISK USED * 870.69 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: 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
|
|
1 -168.51066967
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-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= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04825957
|
|
Zeroth-order valence energy: -12.04854759
|
|
Zeroth-order total energy: -117.25518053
|
|
First-order energy: -51.25548914
|
|
|
|
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 1 1.06547886 -0.01964366 -168.53031333 -0.01964366 -0.48211506 0.65D-01 0.77D-01 2.31
|
|
2 1 1 1.14362818 -0.52802464 -169.03869431 -0.50838099 0.00086891 0.13D-03 0.19D-03 5.04
|
|
3 1 1 1.14359188 -0.52885010 -169.03951977 -0.00082546 -0.00059061 0.28D-05 0.71D-06 7.76
|
|
4 1 1 1.14370304 -0.52888970 -169.03955936 -0.00003960 0.00001045 0.16D-07 0.23D-07 10.48
|
|
5 1 1 1.14370573 -0.52889059 -169.03956025 -0.00000089 -0.00000460 0.71D-09 0.16D-09 13.21
|
|
6 1 1 1.14370673 -0.52889088 -169.03956054 -0.00000029 0.00000013 0.55D-11 0.92D-11 15.92
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.14370673 -0.48577886 -168.99644852
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00578881 0.00272894
|
|
Space S -0.15615947 0.06479974
|
|
Space P -0.32383057 0.07617805
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 10.1%
|
|
S 17.9% 16.8%
|
|
P 0.3% 48.9% 0.6%
|
|
|
|
Initialization: 2.3%
|
|
Other: 3.0%
|
|
|
|
Total CPU: 15.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00272894 gnorms= 0.06479974 gnormp= 0.07617805 gnorm= 1.14370673
|
|
ecorri= -0.00578881 ecorrs= -0.15615947 ecorrp= -0.32383057 ecorr= -0.52889088
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02\00 -0.6618798
|
|
222222/0022\0 0.6618504
|
|
22222220/\200 -0.1079769
|
|
22222/200220\ 0.1079727
|
|
2222222/0\/\0 -0.0663203
|
|
222222/20\200 0.0595823
|
|
22222/2002\20 -0.0595799
|
|
2222222/00\20 0.0566678
|
|
222220/2022\0 -0.0566645
|
|
222222/2020\0 -0.0565734
|
|
2222220/02\20 0.0565715
|
|
22222//\022\0 0.0535738
|
|
222222/\/2\00 0.0523891
|
|
222222//\/\\0 0.0518318
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00272894 -0.00578881 0.51628568
|
|
Singles 0.06479974 -0.15615945 -0.34003668
|
|
Pairs 0.07617805 -0.32383052 -0.70513988
|
|
Total 1.14370673 -0.48577878 -0.52889088
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.51066967
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.10009153
|
|
One electron energy -378.38953684
|
|
Two electron energy 132.50834967
|
|
Virial quotient -0.99964204
|
|
Correlation energy -0.52889088
|
|
!RSPT2 STATE 1.4 Energy -169.039560543011
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.54028367
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.91475417
|
|
|
|
!RSPT expec <1.4|H|1.4> -168.980248871969
|
|
|
|
Correlation energy -0.53706088
|
|
!RSPT3 STATE 1.4 Energy -169.047730545386
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 152.91 71.88 71.91 1.71 7.28 0.01
|
|
REAL TIME * 156.69 SEC
|
|
DISK USED * 870.69 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 -168.75092611
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.91D-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= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04825957
|
|
Zeroth-order valence energy: -8.28753271
|
|
Zeroth-order total energy: -113.49416565
|
|
First-order energy: -55.25676045
|
|
|
|
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 1.04477155 -0.01343147 -168.76435757 -0.01343147 -0.44601272 0.45D-01 0.71D-01 1.85
|
|
2 1 1 1.11802871 -0.48458920 -169.23551531 -0.47115774 0.00080549 0.81D-04 0.13D-03 4.58
|
|
3 1 1 1.11773759 -0.48517084 -169.23609694 -0.00058163 -0.00046429 0.11D-05 0.37D-06 7.31
|
|
4 1 1 1.11782086 -0.48519958 -169.23612569 -0.00002875 0.00000399 0.49D-08 0.59D-08 10.05
|
|
5 1 1 1.11782175 -0.48519989 -169.23612600 -0.00000031 -0.00000257 0.75D-10 0.42D-10 12.76
|
|
6 1 1 1.11782233 -0.48520006 -169.23612616 -0.00000016 0.00000002 0.79D-12 0.56D-12 15.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11782233 -0.44985336 -169.20077946
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00601849 0.00265299
|
|
Space S -0.13066963 0.04429937
|
|
Space P -0.31316523 0.07086997
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.3%
|
|
S 18.3% 17.6%
|
|
P 0.4% 50.1% 0.6%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 15.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00265299 gnorms= 0.04429937 gnormp= 0.07086997 gnorm= 1.11782233
|
|
ecorri= -0.00601849 ecorrs= -0.13066963 ecorrp= -0.31316523 ecorr= -0.48520006
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9320657
|
|
222222/\02/\0 -0.1260796
|
|
2222220202200 -0.1168690
|
|
2222222002020 -0.1168690
|
|
22222/\/\2200 0.1093056
|
|
222222200/\/\ 0.1093056
|
|
22222/2\02/0\ -0.0715608
|
|
222222/0\/2\0 -0.0715608
|
|
22222/2\0/2\0 -0.0712504
|
|
2222222000220 -0.0637639
|
|
2222202202200 -0.0637639
|
|
22222/20\/20\ -0.0566012
|
|
2222202022200 -0.0522167
|
|
2222222000202 -0.0522167
|
|
222222/0\2/0\ -0.0514943
|
|
|
|
|
|
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 0.00265299 -0.00601849 0.47221725
|
|
Singles 0.04429937 -0.13066962 -0.28187368
|
|
Pairs 0.07086997 -0.31316521 -0.67554363
|
|
Total 1.11782233 -0.44985332 -0.48520006
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75092611
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.89145807
|
|
One electron energy -378.76021590
|
|
Two electron energy 132.68246311
|
|
Virial quotient -1.00204077
|
|
Correlation energy -0.48520006
|
|
!RSPT2 STATE 1.1 Energy -169.236126162359
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.48631966
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.77760031
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.207417913891
|
|
|
|
Correlation energy -0.51027674
|
|
!RSPT3 STATE 1.1 Energy -169.261202841817
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 223.08 70.16 71.88 71.91 1.71 7.28 0.01
|
|
REAL TIME * 228.01 SEC
|
|
DISK USED * 870.69 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: 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
|
|
1 -168.51066967
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-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= 0.88D-02 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04825957
|
|
Zeroth-order valence energy: -7.99273536
|
|
Zeroth-order total energy: -113.19936830
|
|
First-order energy: -55.31130136
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5070674 words, CPU-Time: 0.28 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 1 1.05343502 -0.01603051 -168.52670017 -0.01603051 -0.46823194 0.53D-01 0.74D-01 2.81
|
|
2 1 1 1.12854089 -0.50958942 -169.02025909 -0.49355892 0.00081247 0.94D-04 0.15D-03 5.74
|
|
3 1 1 1.12841424 -0.51026294 -169.02093261 -0.00067352 -0.00049599 0.15D-05 0.45D-06 8.44
|
|
4 1 1 1.12850554 -0.51029481 -169.02096448 -0.00003187 0.00000740 0.67D-08 0.10D-07 11.12
|
|
5 1 1 1.12850692 -0.51029528 -169.02096494 -0.00000046 -0.00000320 0.17D-09 0.59D-10 13.80
|
|
6 1 1 1.12850761 -0.51029547 -169.02096514 -0.00000020 0.00000007 0.12D-11 0.17D-11 16.48
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12850761 -0.47174319 -168.98241286
|
|
|
|
Energy contributions for state 1.4:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00546658 0.00240275
|
|
Space S -0.14680920 0.05291623
|
|
Space P -0.31946740 0.07318864
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 12.0%
|
|
S 17.6% 15.8%
|
|
P 0.3% 47.9% 0.6%
|
|
|
|
Initialization: 2.7%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 16.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00240275 gnorms= 0.05291623 gnormp= 0.07318864 gnorm= 1.12850761
|
|
ecorri= -0.00546658 ecorrs= -0.14680920 ecorrp= -0.31946740 ecorr= -0.51029547
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222/02\00 -0.6618798
|
|
222222/0022\0 0.6618504
|
|
22222220/\200 -0.1079769
|
|
22222/200220\ 0.1079727
|
|
2222222/0\/\0 -0.0663203
|
|
222222/20\200 0.0595823
|
|
22222/2002\20 -0.0595799
|
|
2222222/00\20 0.0566678
|
|
222220/2022\0 -0.0566645
|
|
222222/2020\0 -0.0565734
|
|
2222220/02\20 0.0565715
|
|
22222//\022\0 0.0535738
|
|
222222/\/2\00 0.0523891
|
|
222222//\/\\0 0.0518318
|
|
|
|
|
|
RESULTS FOR STATE 1.4
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00240275 -0.00546658 0.49846877
|
|
Singles 0.05291623 -0.14680919 -0.31761378
|
|
Pairs 0.07318864 -0.31946737 -0.69115046
|
|
Total 1.12850761 -0.47174315 -0.51029547
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.51066967
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.12087775
|
|
One electron energy -378.46282358
|
|
Two electron energy 132.60023182
|
|
Virial quotient -0.99940922
|
|
Correlation energy -0.51029547
|
|
!RSPT2 STATE 1.4 Energy -169.020965139299
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -1.56173298
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.96926930
|
|
|
|
!RSPT expec <1.4|H|1.4> -168.983857060571
|
|
|
|
Correlation energy -0.53399557
|
|
!RSPT3 STATE 1.4 Energy -169.044665237519
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 11 25.49 500 610 700 1000 520 2100 2140 1001 2141 2143
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 295.21 72.13 70.16 71.88 71.91 1.71 7.28 0.01
|
|
REAL TIME * 301.28 SEC
|
|
DISK USED * 870.69 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.044665237519
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.04466524 -169.26120284 -169.04773055 -169.26111941 -168.51066967
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|