1283 lines
54 KiB
Plaintext
1283 lines
54 KiB
Plaintext
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Working directory : /state/partition2/1197234/molpro.8IVXYqisj9/
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Global scratch directory : /state/partition2/1197234/molpro.8IVXYqisj9/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition2/1197234/molpro.8IVXYqisj9/
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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= 0.00 sec
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***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet 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,26,1,2
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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,26,1,2}
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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,26,1,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.08 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma
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64 bit serial version DATE: 01-Feb-22 TIME: 15:18:37
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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= 19.63 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 = MULTI
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_DMX(2) = 0.00000000
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_DMY(2) = 0.00000000
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_DMZ(1:2) = -1.48797810 -1.57575831
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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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_ENERGY(1:2) = -168.75092611 -168.51066967
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_ENERGY_METHOD = MULTI
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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 = 2141.20000000
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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) = 1.65406439 1.65406439
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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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.12 0.01
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REAL TIME * 0.17 SEC
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DISK USED * 31.11 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: 1.06 SEC, REAL TIME: 1.33 SEC
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SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 0.91 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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 7.57 7.43 0.01
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REAL TIME * 8.42 SEC
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DISK USED * 864.83 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=Triplet Space symmetry=1
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Number of states: 1
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Number of CSFs: 1168 (1568 determinants, 3136 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: 5098
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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 43 0 -168.66303082 -168.66369344 -0.00066262 0.01961648 0.00006610 0.00003209 0.50E-01 0.84
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2 6 23 0 -168.66369300 -168.66369301 -0.00000000 0.00010193 0.00000097 0.00000033 0.77E-04 1.61
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3 6 13 0 -168.66369301 -168.66369301 -0.00000000 0.00000008 0.00000000 0.00000001 0.32E-06 2.38
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CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.10E-07)
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Final energy: -168.66369301
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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 0.99915
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2.1 2.00000 0.00000 2 1 s 0.98451
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3.1 2.00000 0.00000 3 1 s 0.99184
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4.1 2.00000 0.00000 1 1 s 0.99255
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5.1 2.00000 0.00000 1 4 s 0.44481 1 5 s 0.39858 2 4 s -0.27776 2 5 s -0.44502
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3 2 s 0.61554 3 1 pz 0.30907 4 2 s 0.71710 4 1 pz -0.28464
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6.1 2.00000 0.00000 1 2 s 0.62040 1 4 s 0.26299 1 1 pz 0.27030 2 2 s 0.70433
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2 4 s -0.30421 2 5 s -0.48878 2 3 pz 0.38950 3 5 s 0.39508
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7.1 2.00000 0.00000 1 2 s -0.47754 1 4 s -0.47759 1 3 pz -0.27607 2 2 s 0.27516
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2 4 s 0.26652 2 1 pz 0.54530 2 3 pz -0.55194 3 2 s 0.41706
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3 4 s 0.32777 3 1 pz -0.45844 4 2 s -0.25085 5 1 s -0.26765
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8.1 2.00000 0.00000 1 4 s -0.25400 1 1 pz 0.67971 2 1 pz -0.39068 5 1 s -0.72393
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5 3 s 0.38380
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9.1 2.00000 0.00000 1 4 s -0.56676 1 3 pz -0.25623 2 3 pz -0.54964 3 2 s -0.31589
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3 4 s 0.46388 3 1 pz -0.39748 4 2 s 0.50021 4 1 pz 0.75190
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1.2 1.00000 0.00000 1 1 px 0.25865 2 1 px 0.41096 3 1 px 0.56399 4 1 px 0.48208
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2.2 1.00000 0.00000 1 1 px 0.56653 2 1 px 0.49821 3 1 px -0.27215 4 1 px -0.45219
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3.2 1.00000 0.00000 1 1 px 0.66660 2 1 px -0.49607 3 1 px -0.37799 4 1 px 0.56259
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4.2 1.00000 0.00000 1 1 px 0.48658 2 1 px -0.73796 3 1 px 0.86272 4 1 px -0.71460
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1.3 1.00000 0.00000 1 1 py 0.25865 2 1 py 0.41096 3 1 py 0.56399 4 1 py 0.48208
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2.3 1.00000 0.00000 1 1 py 0.56653 2 1 py 0.49821 3 1 py -0.27215 4 1 py -0.45219
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3.3 1.00000 0.00000 1 1 py 0.66660 2 1 py -0.49607 3 1 py -0.37799 4 1 py 0.56259
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4.3 1.00000 0.00000 1 1 py 0.48658 2 1 py -0.73796 3 1 py 0.86272 4 1 py -0.71460
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CI Coefficients of symmetry 1 (Singlet)
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=======================================
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2200 2200 0.93098174
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2020 2200 -0.11794768
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2200 2020 -0.11794766
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2ab0 2ba0 0.07615789
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2ba0 2ab0 0.07615789
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abba 2200 -0.06341615
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baab 2200 -0.06341615
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2200 baab -0.06341613
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2200 abba -0.06341613
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2200 0220 -0.06316243
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0220 2200 -0.06316240
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0202 2200 -0.05357869
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2200 0202 -0.05357867
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Energy: -168.75294030
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CI Coefficients of symmetry 1 (Triplet)
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=======================================
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2aa0 2200 0.64492036
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2200 2aa0 0.64492031
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a20a 2200 0.16422585
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2200 a20a 0.16422582
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2020 2aa0 -0.10452396
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2aa0 2020 -0.10452396
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baab 2aa0 -0.05466497
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2aa0 baab -0.05466496
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a02a 2200 -0.05384357
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2200 a02a -0.05384356
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Energy: -168.57444572
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Results for state 1.1 Singlet
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=============================
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!MCSCF STATE 1.1 Singlet Energy -168.752940296420
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Nuclear energy 76.84162663
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Kinetic energy 168.56274785
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One electron energy -379.02372391
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Two electron energy 133.42915698
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Virial ratio 2.00112832
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!MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.48127789
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Dipole moment /Debye 0.00000000 0.00000000 -3.76478626
|
|
|
|
Results for state 1.1 Triplet
|
|
=============================
|
|
!MCSCF STATE 1.1 Triplet Energy -168.574445719959
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.95034141
|
|
One electron energy -378.87177594
|
|
Two electron energy 133.45570360
|
|
Virial ratio 1.99777511
|
|
|
|
!MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.47104374
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.73877535
|
|
|
|
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 Singlet|DMZ|1.1 Singlet> -1.481277889510 au = -3.764786258420 Debye
|
|
!MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.471043738579 au = -3.738775345097 Debye
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1 Singlet|LZLZ|1.1 Singlet> -0.000000000000
|
|
!MCSCF expec <1.1 Triplet|LZLZ|1.1 Triplet> -0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58041 4 1 s 0.99915
|
|
2.1 2.00000 -11.28376 2 1 s 0.50271 3 1 s 0.86325
|
|
3.1 2.00000 -11.28234 2 1 s 0.85595 3 1 s -0.50481
|
|
4.1 2.00000 -11.26838 1 1 s 0.99293
|
|
5.1 2.00000 -1.23552 1 4 s 0.44375 1 5 s 0.39802 2 4 s -0.27633 2 5 s -0.44214
|
|
3 2 s 0.61424 3 1 pz 0.31090 4 2 s 0.71872 4 1 pz -0.28467
|
|
6.1 2.00000 -1.08340 1 2 s 0.61826 1 4 s 0.26324 1 1 pz 0.26883 2 2 s 0.70637
|
|
2 4 s -0.30430 2 5 s -0.49179 2 3 pz 0.38665 3 5 s 0.39532
|
|
7.1 2.00000 -0.88797 1 2 s -0.48095 1 4 s -0.47699 1 3 pz -0.27583 2 2 s 0.27073
|
|
2 4 s 0.26742 2 1 pz 0.54666 2 3 pz -0.55292 3 2 s 0.41824
|
|
3 4 s 0.32740 3 1 pz -0.45575 5 1 s -0.26797
|
|
8.1 2.00000 -0.73939 1 4 s -0.25573 1 1 pz 0.68008 2 1 pz -0.39021 5 1 s -0.72373
|
|
5 3 s 0.38347
|
|
9.1 2.00000 -0.58066 1 4 s -0.56719 1 3 pz -0.25665 2 3 pz -0.55112 3 2 s -0.31460
|
|
3 4 s 0.46473 3 1 pz -0.39916 4 2 s 0.49899 4 1 pz 0.75200
|
|
1.2 1.93036 -0.52110 1 1 px 0.26976 2 1 px 0.41780 3 1 px 0.55893 4 1 px 0.47536
|
|
2.2 1.69660 -0.37821 1 1 px 0.55567 2 1 px 0.49698 3 1 px -0.28064 4 1 px -0.46284
|
|
3.2 0.31149 0.07977 1 1 px 0.66567 2 1 px -0.48595 3 1 px -0.38974 4 1 px 0.56480
|
|
4.2 0.06154 0.41178 1 1 px 0.49427 2 1 px -0.74167 3 1 px 0.85805 4 1 px -0.71053
|
|
1.3 1.93036 -0.52110 1 1 py 0.26976 2 1 py 0.41780 3 1 py 0.55893 4 1 py 0.47536
|
|
2.3 1.69660 -0.37821 1 1 py 0.55567 2 1 py 0.49698 3 1 py -0.28064 4 1 py -0.46284
|
|
3.3 0.31149 0.07977 1 1 py 0.66567 2 1 py -0.48595 3 1 py -0.38974 4 1 py 0.56480
|
|
4.3 0.06154 0.41178 1 1 py 0.49427 2 1 py -0.74167 3 1 py 0.85805 4 1 py -0.71053
|
|
|
|
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 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
|
|
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 (Singlet)
|
|
=======================================
|
|
|
|
2200 2200 0.93106468
|
|
2020 2200 -0.11754219
|
|
2200 2020 -0.11754219
|
|
2ab0 2ba0 0.07589488
|
|
2ba0 2ab0 0.07589488
|
|
2200 baab -0.06411871
|
|
2200 abba -0.06411871
|
|
abba 2200 -0.06411871
|
|
baab 2200 -0.06411871
|
|
2200 0220 -0.06382760
|
|
0220 2200 -0.06382760
|
|
0202 2200 -0.05273351
|
|
2200 0202 -0.05273351
|
|
|
|
Energy: -168.75294030
|
|
|
|
|
|
CI Coefficients of symmetry 1 (Triplet)
|
|
=======================================
|
|
|
|
2aa0 2200 0.64404979
|
|
2200 2aa0 0.64404977
|
|
a20a 2200 0.16502782
|
|
2200 a20a 0.16502782
|
|
2aa0 2020 -0.10383351
|
|
2020 2aa0 -0.10383351
|
|
2aa0 baab -0.05524866
|
|
baab 2aa0 -0.05524866
|
|
a02a 2200 -0.05435549
|
|
2200 a02a -0.05435549
|
|
|
|
Energy: -168.57444572
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 10.53 2.96 7.43 0.01
|
|
REAL TIME * 11.63 SEC
|
|
DISK USED * 864.83 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 -168.75294030
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.92D-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= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04819604
|
|
Zeroth-order valence energy: -12.62373114
|
|
Zeroth-order total energy: -117.83030056
|
|
First-order energy: -50.92263974
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.20 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 1.04631202 -0.01389361 -168.76683390 -0.01389361 -0.44737600 0.46D-01 0.72D-01 2.35
|
|
2 1 1 1.12019734 -0.48691732 -169.23985762 -0.47302372 0.00069875 0.96D-04 0.14D-03 5.06
|
|
3 1 1 1.12002609 -0.48758779 -169.24052808 -0.00067047 -0.00049699 0.12D-05 0.43D-06 7.78
|
|
4 1 1 1.12011789 -0.48761942 -169.24055972 -0.00003163 0.00000415 0.59D-08 0.65D-08 10.53
|
|
5 1 1 1.12011891 -0.48761977 -169.24056007 -0.00000035 -0.00000274 0.88D-10 0.49D-10 13.23
|
|
6 1 1 1.12011957 -0.48761995 -169.24056025 -0.00000018 0.00000002 0.96D-12 0.65D-12 15.93
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12011957 -0.45158408 -169.20452438
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00615076 0.00282031
|
|
Space S -0.13192968 0.04592414
|
|
Space P -0.31350364 0.07137513
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 6.3%
|
|
S 17.5% 16.6%
|
|
P 0.3% 49.3% 0.6%
|
|
|
|
Initialization: 6.3%
|
|
Other: 3.1%
|
|
|
|
Total CPU: 15.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282031 gnorms= 0.04592414 gnormp= 0.07137513 gnorm= 1.12011957
|
|
ecorri= -0.00615076 ecorrs= -0.13192968 ecorrp= -0.31350364 ecorr= -0.48761995
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9310647
|
|
222222/\02/\0 -0.1252550
|
|
2222220202200 -0.1175419
|
|
2222222002020 -0.1175419
|
|
22222/\/\2200 0.1101890
|
|
222222200/\/\ 0.1101890
|
|
22222/2\02/0\ -0.0716415
|
|
222222/0\/2\0 -0.0716415
|
|
22222/2\0/2\0 -0.0711202
|
|
2222222000220 -0.0638280
|
|
2222202202200 -0.0638280
|
|
22222/20\/20\ -0.0566622
|
|
2222202022200 -0.0527334
|
|
2222222000202 -0.0527334
|
|
222222/0\2/0\ -0.0512421
|
|
|
|
|
|
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 0.00282031 -0.00615076 0.47433675
|
|
Singles 0.04592414 -0.13192967 -0.28491502
|
|
Pairs 0.07137513 -0.31350362 -0.67704169
|
|
Total 1.12011957 -0.45158404 -0.48761995
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75294030
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.91131644
|
|
One electron energy -378.78793071
|
|
Two electron energy 132.70574383
|
|
Virial quotient -1.00194921
|
|
Correlation energy -0.48761995
|
|
!RSPT2 STATE 1.1 Energy -169.240560250263
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.47763260
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.75552147
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.206660217032
|
|
|
|
Correlation energy -0.50822056
|
|
!RSPT3 STATE 1.1 Energy -169.261160855746
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 82.39 71.85 2.96 7.43 0.01
|
|
REAL TIME * 84.80 SEC
|
|
DISK USED * 864.83 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 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 493 conf 1168 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21661 conf 170866 CSFs
|
|
N-2 el internal: 13219 conf 188700 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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.57444572
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 170866
|
|
|
|
Number of internal configurations: 27888
|
|
Number of singly external configurations: 7871140
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8682588
|
|
Total number of uncontracted configurations: 956059428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04819604
|
|
Zeroth-order valence energy: -11.92636052
|
|
Zeroth-order total energy: -117.13292993
|
|
First-order energy: -51.44151579
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.35 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.06741228 -0.02022368 -168.59466940 -0.02022368 -0.47147964 0.67D-01 0.74D-01 3.33
|
|
2 1 1 1.14236445 -0.51676979 -169.09121551 -0.49654611 0.00065253 0.14D-03 0.18D-03 7.90
|
|
3 1 1 1.14240559 -0.51759452 -169.09204024 -0.00082473 -0.00055852 0.28D-05 0.76D-06 12.48
|
|
4 1 1 1.14252138 -0.51763496 -169.09208068 -0.00004044 0.00000804 0.22D-07 0.18D-07 17.05
|
|
5 1 1 1.14252541 -0.51763625 -169.09208197 -0.00000128 -0.00000391 0.75D-09 0.19D-09 21.60
|
|
6 1 1 1.14252650 -0.51763656 -169.09208228 -0.00000032 0.00000010 0.95D-11 0.60D-11 26.16
|
|
7 1 1 1.14252657 -0.51763658 -169.09208230 -0.00000002 -0.00000004 0.44D-12 0.90D-13 30.72
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.14252657 -0.47487861 -169.04932433
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00517352 0.00245605
|
|
Space S -0.15462648 0.06693704
|
|
Space P -0.31507862 0.07313348
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.4%
|
|
S 17.4% 30.9%
|
|
P 0.2% 39.3% 0.4%
|
|
|
|
Initialization: 1.8%
|
|
Other: 2.7%
|
|
|
|
Total CPU: 30.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00245605 gnorms= 0.06693704 gnormp= 0.07313348 gnorm= 1.14252657
|
|
ecorri= -0.00517352 ecorrs= -0.15462648 ecorrp= -0.31507862 ecorr= -0.51763658
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222//02200 0.6440626
|
|
2222222002//0 0.6440369
|
|
22222/20/2200 0.1650304
|
|
222222200/20/ 0.1650249
|
|
222222//02020 -0.1038359
|
|
2222220202//0 -0.1038308
|
|
22222/\/\2//0 0.0875250
|
|
222222//0\//\ -0.0561742
|
|
22222/02/2200 -0.0543572
|
|
222222200/02/ -0.0543545
|
|
222222//0/\/\ 0.0503573
|
|
|
|
|
|
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 0.00245605 -0.00517352 0.50635790
|
|
Singles 0.06693704 -0.15462647 -0.33709802
|
|
Pairs 0.07313348 -0.31507861 -0.68689646
|
|
Total 1.14252657 -0.47487861 -0.51763658
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.57444572
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.20384827
|
|
One electron energy -378.51081518
|
|
Two electron energy 132.57710626
|
|
Virial quotient -0.99933946
|
|
Correlation energy -0.51763658
|
|
!RSPT2 STATE 1.1 Energy -169.092082301980
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.43899857
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.65732998
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.032422833320
|
|
|
|
Correlation energy -0.52325103
|
|
!RSPT3 STATE 1.1 Energy -169.097696750666
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 221.81 139.42 71.85 2.96 7.43 0.01
|
|
REAL TIME * 226.47 SEC
|
|
DISK USED * 864.83 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 -168.75294030
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.92D-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= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04819604
|
|
Zeroth-order valence energy: -8.25941538
|
|
Zeroth-order total energy: -113.46598479
|
|
First-order energy: -55.28695550
|
|
|
|
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 1.04422300 -0.01326690 -168.76620719 -0.01326690 -0.44399307 0.44D-01 0.71D-01 1.84
|
|
2 1 1 1.11714439 -0.48252987 -169.23547017 -0.46926298 0.00068811 0.84D-04 0.14D-03 4.56
|
|
3 1 1 1.11696156 -0.48316337 -169.23610366 -0.00063349 -0.00047590 0.11D-05 0.38D-06 7.32
|
|
4 1 1 1.11704655 -0.48319264 -169.23613294 -0.00002927 0.00000394 0.48D-08 0.57D-08 10.05
|
|
5 1 1 1.11704740 -0.48319294 -169.23613324 -0.00000030 -0.00000254 0.72D-10 0.38D-10 12.76
|
|
6 1 1 1.11704799 -0.48319310 -169.23613340 -0.00000016 0.00000002 0.68D-12 0.53D-12 15.47
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11704799 -0.44807870 -169.20101900
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00598839 0.00264777
|
|
Space S -0.12979684 0.04385146
|
|
Space P -0.31229348 0.07054876
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 7.3%
|
|
S 18.3% 17.5%
|
|
P 0.3% 50.5% 0.6%
|
|
|
|
Initialization: 2.4%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 15.5 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00264777 gnorms= 0.04385146 gnormp= 0.07054876 gnorm= 1.11704799
|
|
ecorri= -0.00598839 ecorrs= -0.12979684 ecorrp= -0.31229348 ecorr= -0.48319310
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222002200 0.9310647
|
|
222222/\02/\0 -0.1252550
|
|
2222220202200 -0.1175419
|
|
2222222002020 -0.1175419
|
|
22222/\/\2200 0.1101890
|
|
222222200/\/\ 0.1101890
|
|
22222/2\02/0\ -0.0716415
|
|
222222/0\/2\0 -0.0716415
|
|
22222/2\0/2\0 -0.0711202
|
|
2222222000220 -0.0638280
|
|
2222202202200 -0.0638280
|
|
22222/20\/20\ -0.0566622
|
|
2222202022200 -0.0527334
|
|
2222222000202 -0.0527334
|
|
222222/0\2/0\ -0.0512421
|
|
|
|
|
|
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 0.00264777 -0.00598839 0.47027771
|
|
Singles 0.04385146 -0.12979683 -0.27993713
|
|
Pairs 0.07054876 -0.31229346 -0.67353368
|
|
Total 1.11704799 -0.44807867 -0.48319310
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.75294030
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 168.90171792
|
|
One electron energy -378.78381060
|
|
Two electron energy 132.70605058
|
|
Virial quotient -1.00197994
|
|
Correlation energy -0.48319310
|
|
!RSPT2 STATE 1.1 Energy -169.236133398769
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.47919739
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.75949850
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.208006003512
|
|
|
|
Correlation energy -0.50833023
|
|
!RSPT3 STATE 1.1 Energy -169.261270527127
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 293.00 71.18 139.42 71.85 2.96 7.43 0.01
|
|
REAL TIME * 298.76 SEC
|
|
DISK USED * 864.83 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 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 493 conf 1168 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 21661 conf 170866 CSFs
|
|
N-2 el internal: 13219 conf 188700 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: 23
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -168.57444572
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 170866
|
|
|
|
Number of internal configurations: 27888
|
|
Number of singly external configurations: 7871140
|
|
Number of doubly external configurations: 783560
|
|
Total number of contracted configurations: 8682588
|
|
Total number of uncontracted configurations: 956059428
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.84162663
|
|
Core energy: -182.04819604
|
|
Zeroth-order valence energy: -7.89041224
|
|
Zeroth-order total energy: -113.09698165
|
|
First-order energy: -55.47746407
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.34 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.05340968 -0.01602291 -168.59046863 -0.01602291 -0.45719547 0.53D-01 0.71D-01 3.30
|
|
2 1 1 1.12580215 -0.49749361 -169.07193933 -0.48147071 0.00061780 0.97D-04 0.14D-03 7.83
|
|
3 1 1 1.12570151 -0.49814969 -169.07259541 -0.00065607 -0.00046566 0.12D-05 0.46D-06 12.38
|
|
4 1 1 1.12579759 -0.49818251 -169.07262823 -0.00003282 0.00000550 0.69D-08 0.74D-08 16.91
|
|
5 1 1 1.12579921 -0.49818303 -169.07262875 -0.00000053 -0.00000268 0.12D-09 0.57D-10 21.42
|
|
6 1 1 1.12579996 -0.49818325 -169.07262897 -0.00000021 0.00000005 0.12D-11 0.10D-11 25.95
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12579996 -0.46044326 -169.03488898
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00489272 0.00216788
|
|
Space S -0.14441380 0.05306930
|
|
Space P -0.31113674 0.07056278
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 8.6%
|
|
S 17.2% 30.2%
|
|
P 0.3% 38.4% 0.4%
|
|
|
|
Initialization: 2.0%
|
|
Other: 2.9%
|
|
|
|
Total CPU: 25.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00216788 gnorms= 0.05306930 gnormp= 0.07056278 gnorm= 1.12579996
|
|
ecorri= -0.00489272 ecorrs= -0.14441380 ecorrp= -0.31113674 ecorr= -0.49818325
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222//02200 0.6440626
|
|
2222222002//0 0.6440369
|
|
22222/20/2200 0.1650304
|
|
222222200/20/ 0.1650249
|
|
222222//02020 -0.1038359
|
|
2222220202//0 -0.1038308
|
|
22222/\/\2//0 0.0875250
|
|
222222//0\//\ -0.0561742
|
|
22222/02/2200 -0.0543572
|
|
222222200/02/ -0.0543545
|
|
222222//0/\/\ 0.0503573
|
|
|
|
|
|
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 0.00216788 -0.00489272 0.48759572
|
|
Singles 0.05306930 -0.14441379 -0.31250120
|
|
Pairs 0.07056278 -0.31113672 -0.67327777
|
|
Total 1.12579996 -0.46044322 -0.49818325
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -168.57444572
|
|
Nuclear energy 76.84162663
|
|
Kinetic energy 169.22627739
|
|
One electron energy -378.58213402
|
|
Two electron energy 132.66787843
|
|
Virial quotient -0.99909205
|
|
Correlation energy -0.49818325
|
|
!RSPT2 STATE 1.1 Energy -169.072628969175
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.46054323
|
|
Dipole moment /Debye 0.00000000 0.00000000 -3.71208746
|
|
|
|
!RSPT expec <1.1|H|1.1> -169.037081035074
|
|
|
|
Correlation energy -0.52083482
|
|
!RSPT3 STATE 1.1 Energy -169.095280539603
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
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 9 19.63 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 428.00 135.01 71.18 139.42 71.85 2.96 7.43 0.01
|
|
REAL TIME * 435.61 SEC
|
|
DISK USED * 864.83 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -169.095280539603
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-169.09528054 -169.26127053 -169.09769675 -169.26116086 -168.57444572
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|