1307 lines
54 KiB
Plaintext
1307 lines
54 KiB
Plaintext
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Working directory : /state/partition1/1197328/molpro.BMqpZK0kfU/
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Global scratch directory : /state/partition1/1197328/molpro.BMqpZK0kfU/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1197328/molpro.BMqpZK0kfU/
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id : irsamc
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Nodes nprocs
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compute-15-2.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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***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma(+)(u) sta
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memory,2000,m
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file,2,c2n2_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 1.30401924
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C 0.00000000 0.00000000 -1.30401924
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N 0.00000000 0.00000000 3.49784121
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N 0.00000000 0.00000000 -3.49784121}
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BASIS=AVTZ
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INT
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{MULTI
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occ,5,2,2,0,4,2,2,0
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closed,5,0,0,0,4,0,0,0
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pspace,1.0
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wf,26,1,0
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wf,26,5,2
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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,26,5,2}
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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,26,5,2}
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Commands initialized (810), CPU time= 0.01 sec, 661 directives.
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Default parameters read. Elapsed time= 0.15 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 * C2N2, 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: 22:45:29
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 2000 MW
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Total memory per node: 2000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 2000.0 MW
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Permanent file 2 c2n2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 21.63 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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_JOULE = 0.00000000
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_PLANCK = 0.00000000
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_ENULL = 0.00000000
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_AMU2AU = 1822.88839000
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_EV = 0.03674932
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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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_KCAL = 0.00159360
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_KCAL/MOL = 0.00159360
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_KELVIN = 0.00000317
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_HERTZ = 0.00000000
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_HZ = 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 = RS3
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = 0.00000000
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_HOMO = 1.60000000
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_EHOMO = -0.49247360
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_LUMO = 2.20000000
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_ELUMO = 0.06202274
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_EMP2 = -185.07792821
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_EMP3 = -185.09956516
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_ENERGC = -185.03718080
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_ENERGR = -184.54829713
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_ENERGU = -185.03964664
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_ENERGY = -185.09956516
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_ENERGY_METHOD = RS3
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENERGY_AVRG = -184.67950661
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_ENUC = 76.59035944
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_IPROC_MPP = 0.00000000
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_IPROC_MPPX = 0.00000000
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_ORBITAL = 2142.20000000
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_STATUS = 1.00000000
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_TROV = 1.00000000
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_HMAT = -185.03718080
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_VERSION = 0.20190010D+07
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_DATE = 30-Jul-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/CYANOGEN/molpro.xml
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_PGROUP = D2h
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_TIME = 12:06:41
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:2) = -0.00000000 -0.00000000
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_DMY_CC(1:2) = -0.00000000 -0.00000000
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_DMZ_CC(1:2) = -0.00000000 -0.00000000
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_DMX_NUC(1:2) = 0.00000000 0.00000000
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_DMY_NUC(1:2) = 0.00000000 0.00000000
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_DMZ_NUC(1:2) = 0.00000000 0.00000000
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_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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL RESTART
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CPU TIMES * 0.13 0.02
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REAL TIME * 0.43 SEC
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DISK USED * 33.10 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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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 D2h
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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 1.304019240
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2 C 6.00 0.000000000 0.000000000 -1.304019240
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3 N 7.00 0.000000000 0.000000000 3.497841210
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4 N 7.00 0.000000000 0.000000000 -3.497841210
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Bond lengths in Bohr (Angstrom)
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1-2 2.608038480 1-3 2.193821970 2-4 2.193821970
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( 1.380114529) ( 1.160920591) ( 1.160920591)
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Bond angles
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1-2-4 179.99999829 2-1-3 179.99999829
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NUCLEAR CHARGE: 26
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NUMBER OF PRIMITIVE AOS: 268
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NUMBER OF SYMMETRY AOS: 232
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NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au )
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NUMBER OF VALENCE ORBITALS: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au )
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NUCLEAR REPULSION ENERGY 76.59035944
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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
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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
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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
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EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 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
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EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2
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Eigenvalues of metric
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1 0.196E-03 0.104E-02 0.134E-02 0.158E-02 0.228E-02 0.304E-02 0.124E-01 0.189E-01
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2 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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3 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00
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4 0.385E-01 0.160E+00 0.381E+00 0.467E+00 0.552E+00 0.786E+00 0.122E+01 0.180E+01
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5 0.666E-05 0.306E-04 0.201E-03 0.479E-03 0.840E-03 0.203E-02 0.395E-02 0.136E-01
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6 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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7 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00
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8 0.154E-01 0.367E-01 0.105E+00 0.259E+00 0.441E+00 0.530E+00 0.879E+00 0.108E+01
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Contracted 2-electron integrals neglected if value below 1.0D-12
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AO integral compression algorithm 1 Integral accuracy 1.0D-12
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136.315 MB (compressed) written to integral file ( 60.8%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288
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Memory used in sort: 16.56 MW
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SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.69 SEC
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SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.60 SEC
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FILE SIZES: FILE 1: 167.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 360.1 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 19 120.80 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
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VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
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2142
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MCSCF
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PROGRAMS * TOTAL INT RESTART
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CPU TIMES * 3.43 3.30 0.02
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REAL TIME * 4.29 SEC
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DISK USED * 365.13 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 ( 5 0 0 0 4 0 0 0 )
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Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
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Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
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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: 468 (1252 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=5
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Number of states: 1
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Number of CSFs: 592 (784 determinants, 3136 intermediate states)
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Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
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EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1
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Wavefunction dump at record 2142.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.50000
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Weight factors for state symmetry 2: 0.50000
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Number of orbital rotations: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual )
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Total number of variables: 2497
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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 -184.71505843 -184.71582536 -0.00076693 0.02186601 0.00007376 0.00003395 0.48E-01 0.30
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2 5 21 0 -184.71582501 -184.71582502 -0.00000001 0.00012227 0.00000084 0.00000022 0.72E-04 0.56
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3 6 10 0 -184.71582502 -184.71582502 0.00000000 0.00000009 0.00000000 0.00000001 0.12E-06 0.81
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CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08)
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Final energy: -184.71582502
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Molecular orbital coefficients:
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Orbital Occupation Energy Cen Mu Typ Coefficients
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1.1 2.00000 0.00000 3 1 s 0.99877
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2.1 2.00000 0.00000 1 1 s 1.00037
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3.1 2.00000 0.00000 1 2 s 0.67224 1 1 pz 0.25155 3 2 s 0.69041 3 1 pz -0.28670
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4.1 2.00000 0.00000 1 2 s -0.62425 1 1 pz 0.71857 3 2 s 0.39461
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5.1 2.00000 0.00000 1 1 pz -0.48985 3 2 s 0.48716 3 1 pz 0.77298
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1.2 1.00000 0.00000 1 1 px 0.70023 3 1 px 0.55507
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2.2 1.00000 0.00000 1 1 px -0.64120 3 1 px 0.88314
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1.3 1.00000 0.00000 1 1 py 0.70023 3 1 py 0.55507
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2.3 1.00000 0.00000 1 1 py -0.64120 3 1 py 0.88314
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1.5 2.00000 0.00000 3 1 s 0.99953
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2.5 2.00000 0.00000 1 1 s 0.99895
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3.5 2.00000 0.00000 1 2 s 0.52835 1 1 pz 0.41171 1 3 pz -0.31318 3 2 s 0.76770
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3 1 pz -0.30226
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4.5 2.00000 0.00000 1 2 s -0.43026 1 1 pz -0.27787 3 2 s 0.54566 3 1 pz 0.73586
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1.6 1.00000 0.00000 1 1 px 0.56111 3 1 px 0.74410
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2.6 1.00000 0.00000 1 1 px 1.13047 3 1 px -0.87424
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1.7 1.00000 0.00000 1 1 py 0.56111 3 1 py 0.74410
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2.7 1.00000 0.00000 1 1 py 1.13047 3 1 py -0.87424
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CI Coefficients of symmetry 1
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=============================
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20 20 20 20 0.92833623
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22 20 00 20 -0.11605322
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20 22 20 00 -0.11605322
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2b 2a a0 b0 -0.07486099
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2a 2b b0 a0 -0.07486099
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02 20 20 20 -0.07065095
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20 02 20 20 -0.07065095
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ab 20 ba 20 -0.06923510
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ba 20 ab 20 -0.06923510
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20 ba 20 ab -0.06923510
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20 ab 20 ba -0.06923510
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aa 20 bb 20 0.05301138
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bb 20 aa 20 0.05301138
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20 bb 20 aa 0.05301138
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20 aa 20 bb 0.05301138
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Energy: -184.81277024
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CI Coefficients of symmetry 5
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=============================
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2a 20 a0 20 0.63591299
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20 2a 20 a0 0.63591299
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a0 20 2a 20 0.19235911
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20 a0 20 2a 0.19235911
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2a 22 a0 00 -0.09988279
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22 2a 00 a0 -0.09988279
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a2 20 0a 20 -0.06163012
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20 a2 20 0a -0.06163012
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2a ba a0 ab -0.05963513
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ba 2a ab a0 -0.05963513
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a2 20 a0 20 0.05768228
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20 a2 20 a0 0.05768228
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2a ab a0 ba -0.05404647
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ab 2a ba a0 -0.05404647
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2a 02 a0 20 -0.05276400
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02 2a 20 a0 -0.05276400
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Energy: -184.61887980
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Results for state 1.1
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=====================
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!MCSCF STATE 1.1 Energy -184.812770241965
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Nuclear energy 76.59035944
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Kinetic energy 184.57012163
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One electron energy -400.69844615
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Two electron energy 139.29531647
|
|
Virial ratio 2.00131467
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
Results for state 1.5
|
|
=====================
|
|
!MCSCF STATE 1.5 Energy -184.618879799615
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.06530672
|
|
One electron energy -400.61822327
|
|
Two electron energy 139.40898404
|
|
Virial ratio 1.99758773
|
|
|
|
!MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
State-averaged charge density matrix saved on record 2142.2 (density set 1)
|
|
|
|
No non-zero expectation values
|
|
|
|
Expectation values for two-electron operators:
|
|
|
|
!MCSCF expec <1.1|LZLZ|1.1> -0.000000000000
|
|
!MCSCF expec <1.5|LZLZ|1.5> -0.000000000000
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.62256 3 1 s 0.99877
|
|
2.1 2.00000 -11.32518 1 1 s 1.00037
|
|
3.1 2.00000 -1.28715 1 2 s 0.67139 1 1 pz 0.25186 3 2 s 0.69125 3 1 pz -0.28607
|
|
4.1 2.00000 -0.95304 1 2 s -0.62546 1 1 pz 0.71719 3 2 s 0.39500
|
|
5.1 2.00000 -0.61050 1 1 pz -0.49170 3 2 s 0.48566 3 1 pz 0.77335
|
|
1.2 1.92344 -0.56802 1 1 px 0.70043 3 1 px 0.55479
|
|
2.2 0.31159 0.05005 1 1 px -0.64098 3 1 px 0.88332
|
|
1.3 1.92344 -0.56802 1 1 py 0.70043 3 1 py 0.55479
|
|
2.3 0.31159 0.05005 1 1 py -0.64098 3 1 py 0.88332
|
|
1.5 2.00000 -15.62257 3 1 s 0.99953
|
|
2.5 2.00000 -11.32398 1 1 s 0.99895
|
|
3.5 2.00000 -1.26307 1 2 s 0.52788 1 1 pz 0.41140 1 3 pz -0.31325 3 2 s 0.76830
|
|
3 1 pz -0.30144
|
|
4.5 2.00000 -0.62781 1 2 s -0.43085 1 1 pz -0.27833 3 2 s 0.54480 3 1 pz 0.73619
|
|
1.6 1.69808 -0.44314 1 1 px 0.56145 3 1 px 0.74384
|
|
2.6 0.06689 0.38611 1 1 px 1.13030 3 1 px -0.87446
|
|
1.7 1.69808 -0.44314 1 1 py 0.56145 3 1 py 0.74384
|
|
2.7 0.06689 0.38611 1 1 py 1.13030 3 1 py -0.87446
|
|
|
|
Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2)
|
|
|
|
Reoptimze the CI vectors with pseudo canonical orbitals
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
20 20 20 20 0.92834822
|
|
22 20 00 20 -0.11605108
|
|
20 22 20 00 -0.11605108
|
|
2b 2a a0 b0 -0.07485879
|
|
2a 2b b0 a0 -0.07485879
|
|
02 20 20 20 -0.07065403
|
|
20 02 20 20 -0.07065403
|
|
ab 20 ba 20 -0.06923914
|
|
ba 20 ab 20 -0.06923914
|
|
20 ba 20 ab -0.06923914
|
|
20 ab 20 ba -0.06923914
|
|
aa 20 bb 20 0.05301180
|
|
bb 20 aa 20 0.05301180
|
|
20 bb 20 aa 0.05301180
|
|
20 aa 20 bb 0.05301180
|
|
|
|
Energy: -184.81277024
|
|
|
|
|
|
CI Coefficients of symmetry 5
|
|
=============================
|
|
|
|
20 2a 20 a0 0.63591368
|
|
2a 20 a0 20 0.63591368
|
|
a0 20 2a 20 0.19235829
|
|
20 a0 20 2a 0.19235829
|
|
22 2a 00 a0 -0.09988279
|
|
2a 22 a0 00 -0.09988279
|
|
a2 20 0a 20 -0.06163157
|
|
20 a2 20 0a -0.06163157
|
|
ba 2a ab a0 -0.05963274
|
|
2a ba a0 ab -0.05963274
|
|
20 a2 20 a0 0.05743010
|
|
a2 20 a0 20 0.05743010
|
|
ab 2a ba a0 -0.05404473
|
|
2a ab a0 ba -0.05404473
|
|
02 2a 20 a0 -0.05276608
|
|
2a 02 a0 20 -0.05276608
|
|
|
|
Energy: -184.61887980
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 4.44 1.01 3.30 0.02
|
|
REAL TIME * 5.40 SEC
|
|
DISK USED * 365.13 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: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 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 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.81277024
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50238626
|
|
Zeroth-order valence energy: -13.51196097
|
|
Zeroth-order total energy: -131.42398780
|
|
First-order energy: -53.38878244
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04908126 -0.01472438 -184.82749462 -0.01472438 -0.46334474 0.49D-01 0.67D-01 0.91
|
|
2 1 1 1.11925599 -0.50433782 -185.31710807 -0.48961345 0.00083965 0.92D-04 0.13D-03 1.65
|
|
3 1 1 1.11911993 -0.50501229 -185.31778253 -0.00067446 -0.00048988 0.10D-05 0.33D-06 2.39
|
|
4 1 1 1.11918819 -0.50503621 -185.31780645 -0.00002393 0.00000512 0.37D-08 0.42D-08 3.13
|
|
5 1 1 1.11918849 -0.50503634 -185.31780658 -0.00000013 -0.00000231 0.49D-10 0.21D-10 3.86
|
|
6 1 1 1.11918890 -0.50503644 -185.31780669 -0.00000011 0.00000003 0.32D-12 0.27D-12 4.59
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.11918890 -0.46927977 -185.28205002
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00810411 0.00385924
|
|
Space S -0.14525388 0.04864106
|
|
Space P -0.31592178 0.06668861
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.2%
|
|
S 25.5% 20.0%
|
|
P 0.4% 31.6% 1.1%
|
|
|
|
Initialization: 7.4%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 4.6 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00385924 gnorms= 0.04864106 gnormp= 0.06668861 gnorm= 1.11918890
|
|
ecorri= -0.00810411 ecorrs= -0.14525388 ecorrp= -0.31592178 ecorr= -0.50503644
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9283483
|
|
2222022222000 -0.1160505
|
|
2222220220020 -0.1160504
|
|
2222/2\22/0\0 0.1011734
|
|
222//2022\\20 0.0918195
|
|
22220//2220\\ 0.0918194
|
|
222/\2022/\20 0.0854661
|
|
22220/\2220/\ 0.0854660
|
|
2222/2/22\0\0 0.0840803
|
|
222/\/\222020 -0.0769329
|
|
22220/\22/\20 0.0757174
|
|
222/\202220/\ 0.0757174
|
|
2222002222020 -0.0706546
|
|
2220220222020 -0.0706546
|
|
2222//022\02\ -0.0548557
|
|
222/02/222\\0 -0.0548557
|
|
222202022/\/\ -0.0541792
|
|
|
|
|
|
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 0.00385924 -0.00810411 0.48759322
|
|
Singles 0.04864106 -0.14525387 -0.31264293
|
|
Pairs 0.06668861 -0.31592177 -0.67998673
|
|
Total 1.11918890 -0.46927975 -0.50503644
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.81277024
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.95963632
|
|
One electron energy -400.47558031
|
|
Two electron energy 138.56741419
|
|
Virial quotient -1.00193648
|
|
Correlation energy -0.50503644
|
|
!RSPT2 STATE 1.1 Energy -185.317806685564
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -185.281042170543
|
|
|
|
Correlation energy -0.52408474
|
|
!RSPT3 STATE 1.1 Energy -185.336854979507
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 35.92 31.48 1.01 3.30 0.02
|
|
REAL TIME * 37.36 SEC
|
|
DISK USED * 365.13 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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 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 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.61887980
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.99D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 3425264
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 3741850
|
|
Total number of uncontracted configurations: 237317304
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50238626
|
|
Zeroth-order valence energy: -12.72229248
|
|
Zeroth-order total energy: -130.63431931
|
|
First-order energy: -53.98456049
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.16 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1887489 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 1.06885751 -0.02065725 -184.63953705 -0.02065725 -0.48858190 0.69D-01 0.69D-01 1.34
|
|
2 1 1 1.13985537 -0.53412241 -185.15300221 -0.51346516 0.00082026 0.13D-03 0.16D-03 2.84
|
|
3 1 1 1.13975738 -0.53488245 -185.15376225 -0.00076004 -0.00053028 0.19D-05 0.60D-06 4.33
|
|
4 1 1 1.13985396 -0.53491599 -185.15379579 -0.00003353 0.00000763 0.17D-07 0.98D-08 5.83
|
|
5 1 1 1.13985526 -0.53491643 -185.15379623 -0.00000044 -0.00000303 0.29D-09 0.12D-09 7.33
|
|
6 1 1 1.13985616 -0.53491669 -185.15379649 -0.00000026 0.00000007 0.60D-11 0.19D-11 8.81
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.13985616 -0.49295984 -185.11183964
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00654599 0.00323004
|
|
Space S -0.16822605 0.06823960
|
|
Space P -0.31818779 0.06838652
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.3%
|
|
S 22.3% 38.4%
|
|
P 0.3% 23.0% 0.1%
|
|
|
|
Initialization: 3.3%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 8.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00323004 gnorms= 0.06823960 gnormp= 0.06838652 gnorm= 1.13985616
|
|
ecorri= -0.00654599 ecorrs= -0.16822605 ecorrp= -0.31818779 ecorr= -0.53491669
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6359170
|
|
222202/2220/0 0.6359104
|
|
222/020222/20 0.1923592
|
|
22220/022202/ 0.1923574
|
|
2222/2222/000 -0.0998834
|
|
222222/2200/0 -0.0998825
|
|
222/\2/22/\/0 0.0674349
|
|
222/220220/20 -0.0616321
|
|
22220/222200/ -0.0616312
|
|
222//2/22\\/0 0.0607823
|
|
222/22022/020 0.0574305
|
|
22220/22220/0 0.0574298
|
|
2222/0222/020 -0.0527664
|
|
222022/2220/0 -0.0527657
|
|
2222///22/0\\ 0.0511915
|
|
2222//\22/0\/ -0.0508322
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00323004 -0.00654599 0.52071037
|
|
Singles 0.06823960 -0.16822603 -0.36508823
|
|
Pairs 0.06838652 -0.31818777 -0.69053883
|
|
Total 1.13985616 -0.49295979 -0.53491669
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.61887980
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.31466349
|
|
One electron energy -400.23441345
|
|
Two electron energy 138.49025752
|
|
Virial quotient -0.99913193
|
|
Correlation energy -0.53491669
|
|
!RSPT2 STATE 1.5 Energy -185.153796486396
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -185.091058897855
|
|
|
|
Correlation energy -0.53821624
|
|
!RSPT3 STATE 1.5 Energy -185.157096037701
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 101.21 65.29 31.48 1.01 3.30 0.02
|
|
REAL TIME * 103.37 SEC
|
|
DISK USED * 365.13 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: 291 conf 468 CSFs
|
|
N elec internal: 17947 conf 46284 CSFs
|
|
N-1 el internal: 21311 conf 93252 CSFs
|
|
N-2 el internal: 10069 conf 65908 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 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 3
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.81277024
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 93252
|
|
|
|
Number of internal configurations: 8748
|
|
Number of singly external configurations: 1902220
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 2213562
|
|
Total number of uncontracted configurations: 125836024
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50238626
|
|
Zeroth-order valence energy: -9.15319321
|
|
Zeroth-order total energy: -127.06522004
|
|
First-order energy: -57.74755020
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04686950 -0.01406085 -184.82683109 -0.01406085 -0.45979487 0.47D-01 0.66D-01 0.79
|
|
2 1 1 1.11607848 -0.49966333 -185.31243357 -0.48560248 0.00083301 0.81D-04 0.13D-03 1.54
|
|
3 1 1 1.11591996 -0.50029620 -185.31306644 -0.00063287 -0.00046844 0.88D-06 0.29D-06 2.29
|
|
4 1 1 1.11598351 -0.50031843 -185.31308868 -0.00002224 0.00000484 0.31D-08 0.37D-08 3.03
|
|
5 1 1 1.11598366 -0.50031851 -185.31308876 -0.00000008 -0.00000214 0.40D-10 0.17D-10 3.77
|
|
|
|
Energies without level shift correction:
|
|
|
|
5 1 1 1.11598366 -0.46552342 -185.27829366
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00786495 0.00359482
|
|
Space S -0.14289825 0.04642992
|
|
Space P -0.31476022 0.06595892
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 11.4%
|
|
S 26.3% 19.9%
|
|
P 0.5% 31.0% 0.5%
|
|
|
|
Initialization: 5.6%
|
|
Other: 4.8%
|
|
|
|
Total CPU: 3.8 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00359482 gnorms= 0.04642992 gnormp= 0.06595892 gnorm= 1.11598366
|
|
ecorri= -0.00786495 ecorrs= -0.14289825 ecorrp= -0.31476022 ecorr= -0.50031851
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222020222020 0.9283483
|
|
2222022222000 -0.1160505
|
|
2222220220020 -0.1160504
|
|
2222/2\22/0\0 0.1011734
|
|
222//2022\\20 0.0918195
|
|
22220//2220\\ 0.0918194
|
|
222/\2022/\20 0.0854661
|
|
22220/\2220/\ 0.0854660
|
|
2222/2/22\0\0 0.0840803
|
|
222/\/\222020 -0.0769329
|
|
22220/\22/\20 0.0757174
|
|
222/\202220/\ 0.0757174
|
|
2222002222020 -0.0706546
|
|
2220220222020 -0.0706546
|
|
2222//022\02\ -0.0548557
|
|
222/02/222\\0 -0.0548557
|
|
222202022/\/\ -0.0541792
|
|
|
|
|
|
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 0.00359482 -0.00786491 0.48341292
|
|
Singles 0.04642992 -0.14289825 -0.30715808
|
|
Pairs 0.06595892 -0.31476024 -0.67657335
|
|
Total 1.11598366 -0.46552340 -0.50031851
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.81277024
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 184.94597961
|
|
One electron energy -400.46521673
|
|
Two electron energy 138.56176853
|
|
Virial quotient -1.00198495
|
|
Correlation energy -0.50031851
|
|
!RSPT2 STATE 1.1 Energy -185.313088756647
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.1|H|1.1> -185.282590752327
|
|
|
|
Correlation energy -0.52431218
|
|
!RSPT3 STATE 1.1 Energy -185.337082418389
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 131.99 30.78 65.29 31.48 1.01 3.30 0.02
|
|
REAL TIME * 134.57 SEC
|
|
DISK USED * 365.13 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: 5 Triplet
|
|
Number of electrons: 26
|
|
Maximum number of shells: 6
|
|
Maximum number of spin couplings: 297
|
|
|
|
Reference space: 272 conf 592 CSFs
|
|
N elec internal: 17597 conf 74592 CSFs
|
|
N-1 el internal: 20941 conf 168066 CSFs
|
|
N-2 el internal: 9664 conf 124460 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 ( 2 0 0 0 2 0 0 0 )
|
|
Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 )
|
|
Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 )
|
|
Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 )
|
|
|
|
Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Coulomb and exchange operators available. No transformation done.
|
|
|
|
|
|
Number of p-space configurations: 16
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -184.61887980
|
|
|
|
Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.99D-02
|
|
Number of N-2 electron functions: 169
|
|
Number of N-1 electron functions: 168066
|
|
|
|
Number of internal configurations: 13992
|
|
Number of singly external configurations: 3425264
|
|
Number of doubly external configurations: 302594
|
|
Total number of contracted configurations: 3741850
|
|
Total number of uncontracted configurations: 237317304
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 76.59035944
|
|
Core energy: -194.50238626
|
|
Zeroth-order valence energy: -8.69316488
|
|
Zeroth-order total energy: -126.60519171
|
|
First-order energy: -58.01368809
|
|
|
|
Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.15 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 1887489 words, CPU-time: 0.01 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 1.05603139 -0.01680942 -184.63568922 -0.01680942 -0.47424314 0.56D-01 0.67D-01 1.33
|
|
2 1 1 1.12476333 -0.51517090 -185.13405070 -0.49836148 0.00076321 0.95D-04 0.12D-03 2.84
|
|
3 1 1 1.12456548 -0.51577753 -185.13465733 -0.00060663 -0.00044206 0.95D-06 0.36D-06 4.34
|
|
4 1 1 1.12464512 -0.51580460 -185.13468440 -0.00002706 0.00000531 0.51D-08 0.43D-08 5.86
|
|
5 1 1 1.12464549 -0.51580474 -185.13468454 -0.00000014 -0.00000207 0.56D-10 0.35D-10 7.35
|
|
6 1 1 1.12464606 -0.51580490 -185.13468470 -0.00000016 0.00000004 0.66D-12 0.37D-12 8.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.12464606 -0.47841108 -185.09729088
|
|
|
|
Energy contributions for state 1.5:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00616246 0.00282070
|
|
Space S -0.15771286 0.05557040
|
|
Space P -0.31453576 0.06625496
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 9.3%
|
|
S 22.5% 38.5%
|
|
P 0.2% 22.9% 0.2%
|
|
|
|
Initialization: 3.3%
|
|
Other: 3.2%
|
|
|
|
Total CPU: 8.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00282070 gnorms= 0.05557040 gnormp= 0.06625496 gnorm= 1.12464606
|
|
ecorri= -0.00616246 ecorrs= -0.15771286 ecorrp= -0.31453576 ecorr= -0.51580490
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222/2022/020 0.6359170
|
|
222202/2220/0 0.6359104
|
|
222/020222/20 0.1923592
|
|
22220/022202/ 0.1923574
|
|
2222/2222/000 -0.0998834
|
|
222222/2200/0 -0.0998825
|
|
222/\2/22/\/0 0.0674349
|
|
222/220220/20 -0.0616321
|
|
22220/222200/ -0.0616312
|
|
222//2/22\\/0 0.0607823
|
|
222/22022/020 0.0574305
|
|
22220/22220/0 0.0574298
|
|
2222/0222/020 -0.0527664
|
|
222022/2220/0 -0.0527657
|
|
2222///22/0\\ 0.0511915
|
|
2222//\22/0\/ -0.0508322
|
|
|
|
|
|
RESULTS FOR STATE 1.5
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00282070 -0.00616245 0.50251661
|
|
Singles 0.05557040 -0.15771285 -0.34008019
|
|
Pairs 0.06625496 -0.31453575 -0.67824133
|
|
Total 1.12464606 -0.47841105 -0.51580490
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -184.61887980
|
|
Nuclear energy 76.59035944
|
|
Kinetic energy 185.33904532
|
|
One electron energy -400.29804801
|
|
Two electron energy 138.57300388
|
|
Virial quotient -0.99889737
|
|
Correlation energy -0.51580490
|
|
!RSPT2 STATE 1.5 Energy -185.134684698536
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000
|
|
Dipole moment /Debye 0.00000000 0.00000000 0.00000000
|
|
|
|
!RSPT expec <1.5|H|1.5> -185.095802058544
|
|
|
|
Correlation energy -0.53636874
|
|
!RSPT3 STATE 1.5 Energy -185.155248534980
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 21 128.90 500 700 610 900 950 970 1002 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 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS
|
|
2142
|
|
MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 197.33 65.34 30.78 65.29 31.48 1.01 3.30 0.02
|
|
REAL TIME * 200.64 SEC
|
|
DISK USED * 365.13 MB
|
|
**********************************************************************************************************************************
|
|
|
|
RS3/aug-cc-pVTZ energy= -185.155248534980
|
|
|
|
RS3 RS3 RS3 RS3 MULTI
|
|
-185.15524853 -185.33708242 -185.15709604 -185.33685498 -184.61887980
|
|
**********************************************************************************************************************************
|
|
Molpro calculation terminated
|