1783 lines
77 KiB
Plaintext
1783 lines
77 KiB
Plaintext
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Working directory : /state/partition1/1196455/molpro.7nepUo4lNo/
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Global scratch directory : /state/partition1/1196455/molpro.7nepUo4lNo/
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Wavefunction directory : /home/boggio/wfu/
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Main file repository : /state/partition1/1196455/molpro.7nepUo4lNo/
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id : irsamc
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Nodes nprocs
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compute-14-5.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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***,pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(pi,pi*) calculation using
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memory,3000,m
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file,2,pyrid_sa3cas10_avtz_b2.wfu
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GEOMTYP=xyz
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BOHR
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GEOMETRY={
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11
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CC3/aug-cc-pVTZ S0 optimised geometry
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C 0.00000000 0.00000000 -2.66451139
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C 0.00000000 2.25494985 -1.32069889
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C 0.00000000 -2.25494985 -1.32069889
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C 0.00000000 2.15398594 1.30669632
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C 0.00000000 -2.15398594 1.30669632
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N 0.00000000 0.00000000 2.62778932
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H 0.00000000 0.00000000 -4.70641516
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H 0.00000000 4.05768507 -2.27625442
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H 0.00000000 -4.05768507 -2.27625442
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H 0.00000000 3.88059079 2.40341581
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H 0.00000000 -3.88059079 2.40341581}
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BASIS=AVTZ
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INT
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{MULTI
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occ,11,7,7,3
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closed,11,0,7,0
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wf,42,1,0
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wf,42,3,0
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state,2
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canonical
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print,orbitals,civector}
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{RS3,shift=0.3
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wf,42,1,0}
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{RS3,shift=0.3
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wf,42,3,0}
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{RS3,shift=0.3
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wf,42,3,0
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state,1,2}
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{RS3,shift=0.3,ipea=0.25
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wf,42,1,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0}
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{RS3,shift=0.3,ipea=0.25
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wf,42,3,0
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state,1,2}
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Commands initialized (810), CPU time= 0.00 sec, 661 directives.
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Default parameters read. Elapsed time= 0.09 sec
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Checking input...
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Passed
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1
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*** PROGRAM SYSTEM MOLPRO ***
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Copyright, TTI GmbH Stuttgart, 2015
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Version 2021.2 linked Jun 2 2021 16:00:59
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**********************************************************************************************************************************
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LABEL * pyridine, CASPT3(6,10)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(pi,pi*) calcula
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64 bit serial version DATE: 25-Jan-22 TIME: 22:48:12
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**********************************************************************************************************************************
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SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1
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**********************************************************************************************************************************
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Memory per process: 3000 MW
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Total memory per node: 3000 MW
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GA preallocation disabled
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GA check disabled
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Variable memory set to 3000.0 MW
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Permanent file 2 pyrid_sa3cas10_avtz_b2.wfu assigned. Implementation=df Size= 20.59 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 = 42.00000000
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_PROGRAM = MULTI
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_DMX(2:3) = 0.00000000 0.00000000
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_DMY(2:3) = 0.00000000 0.00000000
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_DMZ(1:3) = -0.86703946 -0.76436922 -0.70566971
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_DMX_SCF = 0.00000000
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_DMY_SCF = 0.00000000
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_DMZ_SCF = -0.86903606
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_HOMO = 1.40000000
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_EHOMO = -0.34532764
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_LUMO = 3.20000000
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_ELUMO = 0.11721144
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_ENERGY(1:3) = -246.85911404 -246.67411179 -246.58542478
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_ENERGY_METHOD = MULTI
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_ENERGY_BASIS = aug-cc-pVTZ
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_ENUC = 206.52197735
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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 = 28-Nov-19
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_LASTORB = MCSCF
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_MACHINE = 64 bit serial version
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_OUTPUT = /home/boggio/PYRIDINE/molpro.xml
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_PGROUP = C2v
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_TIME = 14:26:26
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_LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/
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_DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000
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_DMZ_CC(1:3) = 1.42990194 1.42990194 1.42990194
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_DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000
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_DMZ_NUC(1:3) = -2.21266632 -2.21266632 -2.21266632
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_TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000
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_TRDMY(1:3) = -0.53658843 -0.87272787 -0.00000000
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_TRDMZ(1:3) = -0.00000000 -0.00000000 -0.20411011
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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 20.59 500 610 700 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 * 0.11 0.01
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REAL TIME * 0.18 SEC
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DISK USED * 32.08 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 -2.664511390
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2 C 6.00 0.000000000 2.254949850 -1.320698890
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3 C 6.00 0.000000000 -2.254949850 -1.320698890
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4 C 6.00 0.000000000 2.153985940 1.306696320
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5 C 6.00 0.000000000 -2.153985940 1.306696320
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6 N 7.00 0.000000000 0.000000000 2.627789320
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7 H 1.00 0.000000000 0.000000000 -4.706415160
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8 H 1.00 0.000000000 4.057685070 -2.276254420
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9 H 1.00 0.000000000 -4.057685070 -2.276254420
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10 H 1.00 0.000000000 3.880590790 2.403415810
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11 H 1.00 0.000000000 -3.880590790 2.403415810
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Bond lengths in Bohr (Angstrom)
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1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563
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( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378)
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3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306
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( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422)
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5-11 2.045472549
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( 1.082417458)
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Bond angles
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1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159
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2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829
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3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024
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4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584
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NUCLEAR CHARGE: 42
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NUMBER OF PRIMITIVE AOS: 537
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NUMBER OF SYMMETRY AOS: 473
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NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 )
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NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 )
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NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 )
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NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 )
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NUCLEAR REPULSION ENERGY 206.52197735
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Eigenvalues of metric
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1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04
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2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02
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3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04
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4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02
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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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4082.369 MB (compressed) written to integral file ( 59.1%)
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NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768
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NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288
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Memory used in sort: 32.56 MW
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SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 14.96 SEC, REAL TIME: 19.77 SEC
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SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 8.07 SEC, REAL TIME: 10.53 SEC
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FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 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 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 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 * 60.12 60.01 0.01
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REAL TIME * 71.13 SEC
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DISK USED * 12.15 GB
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**********************************************************************************************************************************
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PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984)
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D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019)
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Number of closed-shell orbitals: 18 ( 11 0 7 0 )
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Number of active orbitals: 10 ( 0 7 0 3 )
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Number of external orbitals: 363 ( 130 66 112 55 )
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State symmetry 1
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1
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Number of states: 1
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Number of CSFs: 2528 (7232 determinants, 14400 intermediate states)
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State symmetry 2
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Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3
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Number of states: 2
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Number of CSFs: 2422 (7168 determinants, 14400 intermediate states)
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Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged)
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Wavefunction dump at record 2141.2
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Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy)
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Weight factors for state symmetry 1: 0.33333
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Weight factors for state symmetry 2: 0.33333 0.33333
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Number of orbital rotations: 2841 ( 0 closed/active, 2214 closed/virtual, 0 active/active, 627 active/virtual )
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Total number of variables: 24409
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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 59 105 0 -246.70621687 -246.70621687 -0.00000000 0.00003910 0.00000001 0.00000003 0.13E-02 12.04
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CONVERGENCE REACHED! Final gradient: 0.00000005 ( 0.50E-07)
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Final energy: -246.70621687
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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 6 1 s 0.99903
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2.1 2.00000 0.00000 4 1 s 1.00055
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3.1 2.00000 0.00000 2 1 s 0.99196
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4.1 2.00000 0.00000 1 1 s 0.99212
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5.1 2.00000 0.00000 2 2 s 0.26935 2 4 s -0.28529 4 2 s 0.54751 6 2 s 0.63888
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8 3 s 0.37102 10 3 s -0.34139
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6.1 2.00000 0.00000 1 2 s 0.57120 2 2 s 0.59694 6 2 s -0.37355
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7.1 2.00000 0.00000 1 2 s -0.48242 2 2 s 0.25111 2 1 pz 0.35992 4 2 s 0.41844
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4 1 pz -0.27321 4 1 py 0.26666 6 2 s -0.30252 7 1 s -0.29411
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10 1 s 0.26418
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8.1 2.00000 0.00000 1 1 pz -0.33679 2 1 py 0.33542 4 1 pz 0.30864 4 1 py 0.34268
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7 1 s 0.35370 8 1 s 0.34748 8 3 s -0.35095 10 1 s 0.44666
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9.1 2.00000 0.00000 2 2 s 0.31903 2 4 s 0.25711 2 5 s 0.25636 2 1 py 0.41819
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4 2 s -0.31718 4 1 py -0.29881 8 1 s 0.64732 10 1 s -0.48012
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10.1 2.00000 0.00000 1 4 s -0.26497 1 1 pz 0.56612 2 1 pz -0.31090 4 1 pz 0.28902
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6 1 pz 0.33604 7 1 s -0.60773 7 3 s 0.35298
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11.1 2.00000 0.00000 2 1 pz 0.40329 4 1 pz -0.41050 6 2 s 0.29329 6 1 pz 0.70722
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10 1 s -0.30250
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1.2 1.00000 0.00000 1 1 px 0.28317 2 1 px 0.41478 4 1 px 0.48359 6 1 px 0.40006
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2.2 1.00000 0.00000 1 1 px -0.49611 2 1 px -0.41649 4 1 px 0.27629 6 1 px 0.49958
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3.2 1.00000 0.00000 1 1 px 0.45044 1 4 px -0.45537 2 3 px -0.38635 2 4 px 0.26831
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2 3 d1+ -0.25374 4 4 px -1.10363 4 3 d1+ -0.28847 6 1 px 0.45349
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6 4 px 0.85280
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4.2 1.00000 0.00000 1 1 px 0.37687 1 4 px 0.67321 2 1 px -0.43956 2 3 px 0.25550
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2 4 px -0.38781 4 1 px -0.37628 4 4 px 0.96789 4 3 d1+ 0.29156
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6 1 px 0.36374 6 4 px -0.69425
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5.2 1.00000 0.00000 1 1 px -0.54539 2 1 px 0.73828 4 1 px -0.73863 6 1 px 0.58964
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6.2 1.00000 0.00000 1 1 px -0.84854 1 3 px 0.67907 1 4 px 0.65544 2 4 px -0.29349
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4 1 px 0.32333 4 3 px -0.41734 4 4 px -0.47866 6 1 px -0.35123
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6 3 px 0.44158 6 4 px 0.41234
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7.2 1.00000 0.00000 2 1 px 0.39813 4 1 px -0.45781 6 1 px -0.97740 6 3 px 0.82342
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1.3 2.00000 0.00000 4 1 s 1.00041
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2.3 2.00000 0.00000 2 1 s 1.00014
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3.3 2.00000 0.00000 2 2 s 0.61883 4 2 s 0.67117
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4.3 2.00000 0.00000 1 1 py -0.29094 2 2 s -0.54126 4 2 s 0.48414 4 1 pz 0.31293
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6 1 py 0.37065 8 1 s -0.33458 8 3 s 0.28206 10 1 s 0.30518
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5.3 2.00000 0.00000 1 1 py -0.40465 2 1 pz 0.53919 4 1 py 0.36212 4 1 pz -0.47714
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6 1 py -0.42040
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6.3 2.00000 0.00000 2 4 s 0.29692 2 1 py 0.45752 2 1 pz -0.34484 4 4 s 0.26155
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4 1 py 0.41710 4 1 pz 0.37926 8 1 s 0.52247 10 1 s 0.50390
|
|
10 3 s -0.25003
|
|
7.3 2.00000 0.00000 1 1 py -0.43156 2 1 py 0.53006 4 1 py -0.46755 6 1 py 0.31853
|
|
8 1 s 0.49494 10 1 s -0.52474 10 3 s 0.29597
|
|
1.4 1.00000 0.00000 2 1 px 0.62239 4 1 px 0.60904
|
|
2.4 1.00000 0.00000 2 1 px -0.71033 4 1 px 0.77760
|
|
3.4 1.00000 0.00000 1 3 d2- 0.39487 2 1 px -0.79282 2 3 px 0.56111 2 4 px 0.39874
|
|
2 3 d1+ 0.26365 4 1 px -0.34636 4 3 px 0.29561
|
|
|
|
|
|
CI Coefficients of symmetry 1
|
|
=============================
|
|
|
|
2200000 200 0.93874913
|
|
2200000 020 -0.14287768
|
|
2020000 200 -0.07643306
|
|
2b0b000 aa0 0.07063540
|
|
2a0a000 bb0 0.07063540
|
|
20ab000 200 -0.06794655
|
|
20ba000 200 0.06794655
|
|
2002000 200 -0.06536068
|
|
b200b00 aa0 0.05892598
|
|
a200a00 bb0 0.05892598
|
|
2a0b000 ab0 -0.05603378
|
|
2b0a000 ba0 -0.05603378
|
|
2ab0000 ab0 -0.05358433
|
|
2ba0000 ba0 -0.05358433
|
|
2aa0000 bb0 0.05308222
|
|
2bb0000 aa0 0.05308222
|
|
|
|
Energy: -246.85911477
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
22a0000 b00 -0.39584285 -0.50262816
|
|
22b0000 a00 0.39584285 0.50262816
|
|
220b000 a00 0.33771034 -0.39637710
|
|
220a000 b00 -0.33771034 0.39637710
|
|
2b00000 2a0 0.35882109 -0.15886903
|
|
2a00000 2b0 -0.35882109 0.15886903
|
|
2200b00 0a0 -0.09498212 0.02976635
|
|
2200a00 0b0 0.09498212 -0.02976635
|
|
a200000 b20 0.09394824 -0.03552668
|
|
b200000 a20 -0.09394824 0.03552668
|
|
2000b00 2a0 0.08185742 -0.03059884
|
|
2000a00 2b0 -0.08185742 0.03059884
|
|
abb0000 2a0 -0.07723884 -0.02785840
|
|
baa0000 2b0 -0.07723884 -0.02785840
|
|
2ba0b00 a00 0.07507031 0.04568101
|
|
2ab0a00 b00 0.07507031 0.04568101
|
|
2b0ab00 a00 0.07025885 -0.02928963
|
|
2a0ba00 b00 0.07025885 -0.02928963
|
|
bab0000 2a0 0.06980561 0.00426920
|
|
aba0000 2b0 0.06980561 0.00426920
|
|
ab0b000 2a0 -0.06831251 0.05062492
|
|
ba0a000 2b0 -0.06831251 0.05062492
|
|
ba0b000 2a0 0.06420482 -0.03993479
|
|
ab0a000 2b0 0.06420482 -0.03993479
|
|
b2ab000 a00 0.06345583 0.04734116
|
|
a2ba000 b00 0.06345583 0.04734116
|
|
2bb0a00 a00 -0.06337508 -0.02670362
|
|
2aa0b00 b00 -0.06337508 -0.02670362
|
|
b202000 a00 0.06223638 -0.06175439
|
|
a202000 b00 -0.06223638 0.06175439
|
|
2b0ba00 a00 -0.06054151 0.02727253
|
|
2a0ab00 b00 -0.06054151 0.02727253
|
|
a2ab000 b00 -0.06050301 -0.00299773
|
|
b2ba000 a00 -0.06050301 -0.00299773
|
|
202b000 a00 -0.00061509 0.05863101
|
|
202a000 b00 0.00061509 -0.05863101
|
|
20b2000 a00 -0.00226019 -0.05777358
|
|
20a2000 b00 0.00226019 0.05777358
|
|
b220000 a00 0.05556373 0.04415797
|
|
a220000 b00 -0.05556373 -0.04415797
|
|
|
|
Energy: -246.67411089 -246.58542496
|
|
|
|
|
|
Results for state 1.1
|
|
=====================
|
|
!MCSCF STATE 1.1 Energy -246.859114770040
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.80034873
|
|
One electron energy -742.43183316
|
|
Two electron energy 289.05074104
|
|
Virial ratio 2.00023811
|
|
|
|
!MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86691686
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.20333855
|
|
|
|
Results for state 1.3
|
|
=====================
|
|
!MCSCF STATE 1.3 Energy -246.674110887991
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.25629475
|
|
One electron energy -742.21979165
|
|
Two electron energy 289.02370341
|
|
Virial ratio 1.99764542
|
|
|
|
!MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.76433864
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.94262780
|
|
|
|
Results for state 2.3
|
|
=====================
|
|
!MCSCF STATE 2.3 Energy -246.585424957210
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.21032869
|
|
One electron energy -737.14237451
|
|
Two electron energy 284.03497220
|
|
Virial ratio 2.00152348
|
|
|
|
!MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.70623982
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.79496500
|
|
|
|
State-averaged charge density matrix saved on record 2141.2 (density set 1)
|
|
|
|
Expectation values: (only non-zero values are shown)
|
|
|
|
!MCSCF expec <1.1|DMZ|1.1> -0.866916860249 au = -2.203338553672 Debye
|
|
!MCSCF expec <1.3|DMZ|1.3> -0.764338637904 au = -1.942627795323 Debye
|
|
!MCSCF expec <2.3|DMZ|2.3> -0.706239820084 au = -1.794965001928 Debye
|
|
|
|
Transition values: (only non-zero values with the ground state are shown)
|
|
|
|
!MCSCF trans <1.1|DMY|1.3> -0.536447164839 au = -1.363423385212 Debye
|
|
!MCSCF trans <1.1|DMY|2.3> -0.872814028662 au = -2.218326678966 Debye
|
|
|
|
PSEUDO CANONICAL ORBITALS (STATE AVERAGED)
|
|
==========================================
|
|
|
|
Orbital Occupation Energy Cen Mu Typ Coefficients
|
|
1.1 2.00000 -15.58255 6 1 s 0.99903
|
|
2.1 2.00000 -11.29848 4 1 s 1.00055
|
|
3.1 2.00000 -11.27232 2 1 s 0.99195
|
|
4.1 2.00000 -11.26557 1 1 s 0.99211
|
|
5.1 2.00000 -1.28562 2 2 s 0.26935 2 4 s -0.28529 4 2 s 0.54751 6 2 s 0.63888
|
|
8 3 s 0.37102 10 3 s -0.34139
|
|
6.1 2.00000 -1.11461 1 2 s 0.57120 2 2 s 0.59694 6 2 s -0.37355
|
|
7.1 2.00000 -0.88524 1 2 s -0.48242 2 2 s 0.25111 2 1 pz 0.35992 4 2 s 0.41844
|
|
4 1 pz -0.27321 4 1 py 0.26666 6 2 s -0.30252 7 1 s -0.29411
|
|
10 1 s 0.26418
|
|
8.1 2.00000 -0.74673 1 1 pz -0.33679 2 1 py 0.33542 4 1 pz 0.30864 4 1 py 0.34268
|
|
7 1 s 0.35370 8 1 s 0.34747 8 3 s -0.35095 10 1 s 0.44667
|
|
9.1 2.00000 -0.67959 2 2 s 0.31903 2 4 s 0.25711 2 5 s 0.25636 2 1 py 0.41820
|
|
4 2 s -0.31718 4 1 py -0.29881 8 1 s 0.64732 10 1 s -0.48011
|
|
10.1 2.00000 -0.59682 1 4 s -0.26497 1 1 pz 0.56612 2 1 pz -0.31090 4 1 pz 0.28902
|
|
6 1 pz 0.33604 7 1 s -0.60773 7 3 s 0.35298
|
|
11.1 2.00000 -0.44330 2 1 pz 0.40329 4 1 pz -0.41050 6 2 s 0.29329 6 1 pz 0.70722
|
|
10 1 s -0.30250
|
|
1.2 1.91531 -0.54165 1 1 px 0.25513 2 1 px 0.38687 4 1 px 0.49184 6 1 px 0.43333
|
|
2.2 1.78059 -0.38103 1 1 px -0.50581 2 1 px -0.43536 6 1 px 0.46510
|
|
3.2 0.33890 0.04644 1 1 px 0.44522 2 3 px -0.31670 4 1 px -0.28383 4 4 px -0.86576
|
|
6 1 px 0.41334 6 4 px 0.69646
|
|
4.2 0.26538 0.07434 1 4 px 0.82228 2 1 px -0.34210 2 3 px 0.35416 2 4 px -0.47065
|
|
2 3 d1+ 0.26191 4 1 px -0.32159 4 4 px 1.19909 4 3 d1+ 0.37152
|
|
6 4 px -0.86516
|
|
5.2 0.05838 0.35853 1 1 px -0.43261 2 1 px 0.78195 4 1 px -0.82292 6 1 px 0.49327
|
|
6.2 0.00964 0.42576 1 1 px -0.94919 1 3 px 0.62622 1 4 px 0.52965 4 1 px 0.42094
|
|
4 3 px -0.44278 4 4 px -0.40488 6 4 px 0.26878
|
|
7.2 0.00773 0.73641 1 1 px -0.25479 1 4 px 0.33743 2 1 px 0.37734 6 1 px -1.14676
|
|
6 3 px 0.92132 6 4 px 0.36629
|
|
1.3 2.00000 -11.29849 4 1 s 1.00041
|
|
2.3 2.00000 -11.27221 2 1 s 1.00014
|
|
3.3 2.00000 -1.06145 2 2 s 0.61883 4 2 s 0.67117
|
|
4.3 2.00000 -0.88212 1 1 py -0.29094 2 2 s -0.54126 4 2 s 0.48414 4 1 pz 0.31294
|
|
6 1 py 0.37065 8 1 s -0.33458 8 3 s 0.28206 10 1 s 0.30518
|
|
5.3 2.00000 -0.68840 1 1 py -0.40465 2 1 pz 0.53919 4 1 py 0.36212 4 1 pz -0.47713
|
|
6 1 py -0.42040
|
|
6.3 2.00000 -0.62705 2 4 s 0.29692 2 1 py 0.45751 2 1 pz -0.34484 4 4 s 0.26155
|
|
4 1 py 0.41710 4 1 pz 0.37926 8 1 s 0.52247 10 1 s 0.50390
|
|
10 3 s -0.25003
|
|
7.3 2.00000 -0.54481 1 1 py -0.43156 2 1 py 0.53007 4 1 py -0.46755 6 1 py 0.31853
|
|
8 1 s 0.49494 10 1 s -0.52474 10 3 s 0.29597
|
|
1.4 1.41294 -0.30318 2 1 px 0.60096 4 1 px 0.59816
|
|
2.4 0.20381 0.09766 2 1 px -0.63503 4 1 px 0.80748
|
|
3.4 0.00733 0.36981 1 3 d2- 0.39139 2 1 px -0.86953 2 3 px 0.54813 2 4 px 0.38881
|
|
2 3 d1+ 0.26055 4 1 px -0.29280 4 3 px 0.30363
|
|
|
|
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
|
|
=============================
|
|
|
|
2200000 200 0.93991473
|
|
2200000 020 -0.14079928
|
|
2020000 200 -0.10118288
|
|
2aa0000 bb0 0.06710367
|
|
2bb0000 aa0 0.06710367
|
|
2ba0000 ba0 -0.06463867
|
|
2ab0000 ab0 -0.06463867
|
|
b200b00 aa0 0.05920824
|
|
a200a00 bb0 0.05920824
|
|
2b0b000 aa0 0.05095909
|
|
2a0a000 bb0 0.05095909
|
|
20ab000 200 -0.05016649
|
|
20ba000 200 0.05016649
|
|
|
|
Energy: -246.85911477
|
|
|
|
|
|
CI Coefficients of symmetry 3
|
|
=============================
|
|
|
|
220b000 a00 0.21638072 0.51720124
|
|
220a000 b00 -0.21638072 -0.51720124
|
|
22a0000 b00 -0.46997573 0.37360261
|
|
22b0000 a00 0.46997573 -0.37360261
|
|
2b00000 2a0 0.35777383 0.16111151
|
|
2a00000 2b0 -0.35777383 -0.16111151
|
|
2200b00 0a0 -0.09640422 -0.03200517
|
|
2200a00 0b0 0.09640422 0.03200517
|
|
a200000 b20 0.09195392 0.03124474
|
|
b200000 a20 -0.09195392 -0.03124474
|
|
a220000 b00 -0.09026547 0.05164770
|
|
b220000 a00 0.09026547 -0.05164770
|
|
2ab0a00 b00 0.08680188 -0.03279398
|
|
2ba0b00 a00 0.08680188 -0.03279398
|
|
abb0000 2a0 -0.08130798 0.01342479
|
|
baa0000 2b0 -0.08130798 0.01342479
|
|
bab0000 2a0 0.07807268 0.00830168
|
|
aba0000 2b0 0.07807268 0.00830168
|
|
2bb0a00 a00 -0.07744867 0.02013340
|
|
2aa0b00 b00 -0.07744867 0.02013340
|
|
2000b00 2a0 0.07546632 0.03042635
|
|
2000a00 2b0 -0.07546632 -0.03042635
|
|
b202000 a00 0.02884103 0.06653648
|
|
a202000 b00 -0.02884103 -0.06653648
|
|
202b000 a00 0.00009185 -0.06483747
|
|
202a000 b00 -0.00009185 0.06483747
|
|
b2ab000 a00 0.05649157 -0.00681341
|
|
a2ba000 b00 0.05649157 -0.00681341
|
|
ab0b000 2a0 -0.04086702 -0.05253098
|
|
ba0a000 2b0 -0.04086702 -0.05253098
|
|
a2ab000 b00 -0.05211005 -0.02663233
|
|
b2ba000 a00 -0.05211005 -0.02663233
|
|
2a20000 0b0 -0.02113208 0.05018736
|
|
2b20000 0a0 0.02113208 -0.05018736
|
|
|
|
Energy: -246.67411089 -246.58542496
|
|
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL MULTI INT RESTART
|
|
CPU TIMES * 80.05 19.93 60.01 0.01
|
|
REAL TIME * 92.54 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1492 conf 2528 CSFs
|
|
N elec internal: 587400 conf 2624490 CSFs
|
|
N-1 el internal: 405372 conf 2751540 CSFs
|
|
N-2 el internal: 134415 conf 1266231 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged)
|
|
|
|
Integral transformation finished. Total CPU: 6.67 sec, npass= 1 Memory used: 10.26 MW
|
|
|
|
|
|
Number of p-space configurations: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.85911477
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-05
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2751540
|
|
|
|
Number of internal configurations: 1230006
|
|
Number of singly external configurations: 175098074
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 184315227
|
|
Total number of uncontracted configurations:22951653352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.91D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -20.47592984
|
|
Zeroth-order total energy: -122.31043384
|
|
First-order energy: -124.54868093
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.66 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07616454 -0.02284936 -246.88196413 -0.02284936 -0.84569304 0.76D-01 0.16D+00 583.28
|
|
2 1 1 1.23385375 -0.90724699 -247.76636176 -0.88439763 0.00434631 0.21D-03 0.41D-03 1130.33
|
|
3 1 1 1.22948459 -0.90753488 -247.76664965 -0.00028789 -0.00120279 0.10D-04 0.25D-05 1672.50
|
|
4 1 1 1.22966486 -0.90761686 -247.76673163 -0.00008197 0.00008260 0.94D-07 0.25D-06 2216.23
|
|
5 1 1 1.22966022 -0.90761627 -247.76673104 0.00000059 -0.00002388 0.11D-07 0.29D-08 2759.54
|
|
6 1 1 1.22966166 -0.90761673 -247.76673150 -0.00000047 0.00000216 0.16D-09 0.40D-09 3302.36
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22966166 -0.83871823 -247.69783300
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00643092 0.00280127
|
|
Space S -0.18608872 0.07251827
|
|
Space P -0.64619859 0.15434212
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.7%
|
|
S 9.1% 5.8%
|
|
P 0.0% 67.3% 0.0%
|
|
|
|
Initialization: 2.1%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 3302.4 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00280127 gnorms= 0.07251827 gnormp= 0.15434212 gnorm= 1.22966166
|
|
ecorri= -0.00643092 ecorrs= -0.18608872 ecorrp= -0.64619859 ecorr= -0.90761673
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220000022222200 0.9399147
|
|
2222222220000022222020 -0.1407996
|
|
22222222//000022222\\0 0.1162270
|
|
2222222/200/0022222\\0 0.1025517
|
|
2222222202000022222200 -0.1011825
|
|
22222222/0/00022222\\0 0.0882639
|
|
2222222/\/0\0022222200 0.0816741
|
|
222222220/\00022222200 -0.0709461
|
|
22222222/\000022222/\0 -0.0621734
|
|
|
|
Coefficients of doubly external configurations greater than 0.0500000
|
|
=====================================================================
|
|
|
|
PAIR I J -> K L NP SYM REF COEFFICIENTS
|
|
|
|
63 4.2 3.2 32.1 32.1 1 1 1 0.05932860
|
|
|
|
|
|
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 0.00280127 -0.00643092 0.89369743
|
|
Singles 0.07251827 -0.18608856 -0.40275066
|
|
Pairs 0.15434212 -0.64619793 -1.39856350
|
|
Total 1.22966166 -0.83871740 -0.90761673
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85911477
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.21880643
|
|
One electron energy -741.68810506
|
|
Two electron energy 287.39939621
|
|
Virial quotient -1.00221636
|
|
Correlation energy -0.90761673
|
|
!RSPT2 STATE 1.1 Energy -247.766731500898
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86072842
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.18761014
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.617261809496
|
|
|
|
Correlation energy -0.93226399
|
|
!RSPT3 STATE 1.1 Energy -247.791378759794
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 MULTI INT RESTART
|
|
CPU TIMES * 31814.77 31734.72 19.93 60.01 0.01
|
|
REAL TIME * 31909.71 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1358 conf 2422 CSFs
|
|
N elec internal: 559554 conf 2547462 CSFs
|
|
N-1 el internal: 374718 conf 2612772 CSFs
|
|
N-2 el internal: 123963 conf 1260711 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 20
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.67411089
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-05
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2612772
|
|
|
|
Number of internal configurations: 1190434
|
|
Number of singly external configurations: 166701186
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 175878767
|
|
Total number of uncontracted configurations:22841484170
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -19.86856439
|
|
Zeroth-order total energy: -121.70306840
|
|
First-order energy: -124.97104249
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 60.80 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9702660 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 1.08283226 -0.02484968 -246.69896057 -0.02484968 -0.85098155 0.83D-01 0.16D+00 613.90
|
|
2 1 1 1.24597398 -0.91700064 -247.59111153 -0.89215096 0.00338597 0.25D-03 0.50D-03 1130.15
|
|
3 1 1 1.24164035 -0.91745637 -247.59156726 -0.00045573 -0.00134461 0.17D-04 0.40D-05 1643.61
|
|
4 1 1 1.24182603 -0.91755127 -247.59166216 -0.00009490 0.00009596 0.22D-06 0.58D-06 2159.93
|
|
5 1 1 1.24182774 -0.91755327 -247.59166416 -0.00000200 -0.00003428 0.41D-07 0.99D-08 2679.70
|
|
6 1 1 1.24182932 -0.91755382 -247.59166471 -0.00000055 0.00000331 0.92D-09 0.22D-08 3199.05
|
|
7 1 1 1.24182998 -0.91755402 -247.59166491 -0.00000020 -0.00000136 0.21D-09 0.64D-10 3714.74
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 1 1.24182998 -0.84500503 -247.51911592
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00668584 0.00321574
|
|
Space S -0.18328923 0.07969307
|
|
Space P -0.65502995 0.15892117
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 13.9%
|
|
S 9.0% 5.9%
|
|
P 0.0% 68.2% 0.0%
|
|
|
|
Initialization: 1.8%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 3714.7 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00321574 gnorms= 0.07969307 gnormp= 0.15892117 gnorm= 1.24182998
|
|
ecorri= -0.00668584 ecorrs= -0.18328923 ecorrp= -0.65502995 ecorr= -0.91755402
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/000022222\00 0.6646461
|
|
22222222/00000222222\0 0.5059680
|
|
2222222220/00022222\00 0.3060093
|
|
2222222/\/0000222222\0 -0.1593804
|
|
22222222200/00222220\0 -0.1363363
|
|
22222222//0\0022222\00 0.1341451
|
|
2222222/20000022222\20 -0.1300425
|
|
2222222/22000022222\00 0.1276547
|
|
22222222000/00222222\0 0.1067253
|
|
22222222/\0/0022222\00 -0.0961550
|
|
2222222/2/\00022222\00 0.0902575
|
|
2222222/\0/000222222\0 -0.0807965
|
|
22222222/0/\0022222\00 0.0709410
|
|
2222222/200000222222\0 0.0644219
|
|
222222202/000022222\20 -0.0628418
|
|
2222222/2\/00022222\00 -0.0608731
|
|
22222222/00200222220\0 -0.0561373
|
|
222222220/020022222\00 -0.0553809
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00321574 -0.00668584 0.90303449
|
|
Singles 0.07969307 -0.18328928 -0.39805158
|
|
Pairs 0.15892117 -0.65503009 -1.42253693
|
|
Total 1.24182998 -0.84500520 -0.91755402
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.67411089
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.62725680
|
|
One electron energy -741.43391135
|
|
Two electron energy 287.32026909
|
|
Virial quotient -0.99985627
|
|
Correlation energy -0.91755402
|
|
!RSPT2 STATE 1.3 Energy -247.591664909656
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.75945628
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.93021889
|
|
|
|
!RSPT expec <1.3|H|1.3> -247.423097067720
|
|
|
|
Correlation energy -0.93011362
|
|
!RSPT3 STATE 1.3 Energy -247.604224512390
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 62398.09 30583.32 31734.72 19.93 60.01 0.01
|
|
REAL TIME * 62573.39 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1358 conf 2422 CSFs
|
|
N elec internal: 559554 conf 2547462 CSFs
|
|
N-1 el internal: 374718 conf 2612772 CSFs
|
|
N-2 el internal: 123963 conf 1260711 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 20
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.58542496
|
|
1 -246.67411089
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2612772
|
|
|
|
Number of internal configurations: 1190434
|
|
Number of singly external configurations: 166701186
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 175878767
|
|
Total number of uncontracted configurations:22841484170
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -23.23255200
|
|
Zeroth-order total energy: -125.06705600
|
|
First-order energy: -121.51836895
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 50.33 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9702660 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.07893647 -0.02368094 -246.60910590 -0.02368094 -0.81092495 0.79D-01 0.15D+00 1893.14
|
|
2 1 2 1.23006824 -0.89653548 -247.48196043 -0.87285454 -0.00155530 0.18D-03 0.29D-03 2412.70
|
|
3 1 2 1.23530064 -0.89941604 -247.48484099 -0.00288056 -0.00079814 0.61D-05 0.14D-05 2939.26
|
|
4 1 2 1.23560051 -0.89952408 -247.48494904 -0.00010805 -0.00000756 0.64D-07 0.14D-06 3457.06
|
|
5 1 2 1.23561828 -0.89952995 -247.48495490 -0.00000586 -0.00001425 0.75D-08 0.23D-08 3968.49
|
|
6 1 2 1.23562166 -0.89953098 -247.48495594 -0.00000104 -0.00000047 0.19D-09 0.29D-09 4478.02
|
|
7 1 2 1.23562228 -0.89953117 -247.48495613 -0.00000019 -0.00000041 0.22D-10 0.99D-11 4990.57
|
|
8 1 2 1.23562242 -0.89953121 -247.48495617 -0.00000004 -0.00000003 0.98D-12 0.12D-11 5499.10
|
|
|
|
Energies without level shift correction:
|
|
|
|
8 1 2 1.23562242 -0.82884449 -247.41426944
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00863327 0.00390505
|
|
Space S -0.19378205 0.08051532
|
|
Space P -0.62642917 0.15120205
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 32.9%
|
|
S 7.0% 4.7%
|
|
P 0.0% 53.6% 0.0%
|
|
|
|
Initialization: 1.0%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 5499.1 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00390505 gnorms= 0.08051532 gnormp= 0.15120205 gnorm= 1.23562242
|
|
ecorri= -0.00863327 ecorrs= -0.19378205 ecorrp= -0.62642917 ecorr= -0.89953121
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220/00022222\00 0.7314331
|
|
222222222/000022222\00 -0.5283539
|
|
22222222/00000222222\0 0.2278460
|
|
2222222/20200022222\00 0.0940968
|
|
2222222202/00022222\00 -0.0916941
|
|
2222222/\0/000222222\0 -0.0892109
|
|
2222222/\//\0022222\00 -0.0785028
|
|
2222222/22000022222\00 -0.0730409
|
|
22222222/0/\0022222\00 0.0723651
|
|
22222222/20000222220\0 -0.0709757
|
|
22222222/0000022222\20 0.0659806
|
|
2222222220/000222220\0 0.0644296
|
|
222222222/00002222200\ 0.0601480
|
|
222222220/200022222\00 0.0520111
|
|
|
|
|
|
RESULTS FOR STATE 2.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00390505 -0.00863327 0.88079207
|
|
Singles 0.08051532 -0.19378203 -0.42061689
|
|
Pairs 0.15120205 -0.62642913 -1.35970639
|
|
Total 1.23562242 -0.82884443 -0.89953121
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.58542496
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 246.97173900
|
|
One electron energy -737.31052440
|
|
Two electron energy 283.30359088
|
|
Virial quotient -1.00207804
|
|
Correlation energy -0.89953121
|
|
!RSPT2 STATE 2.3 Energy -247.484956168747
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.69845069
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.77516830
|
|
|
|
!RSPT expec <2.3|H|2.3> -247.331649172780
|
|
|
|
Correlation energy -0.92205138
|
|
!RSPT3 STATE 2.3 Energy -247.507476339004
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 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 * 94693.99 32295.90 30583.32 31734.72 19.93 60.01 0.01
|
|
REAL TIME * 94961.78 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 1 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1492 conf 2528 CSFs
|
|
N elec internal: 587400 conf 2624490 CSFs
|
|
N-1 el internal: 405372 conf 2751540 CSFs
|
|
N-2 el internal: 134415 conf 1266231 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 6
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.85911477
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-05
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2751540
|
|
|
|
Number of internal configurations: 1230006
|
|
Number of singly external configurations: 175098074
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 184315227
|
|
Total number of uncontracted configurations:22951653352
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.91D-02 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -13.09178777
|
|
Zeroth-order total energy: -114.92629178
|
|
First-order energy: -131.93282299
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 47.80 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage:10135702 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 1.07216037 -0.02164811 -246.88076288 -0.02164811 -0.84075889 0.72D-01 0.16D+00 570.99
|
|
2 1 1 1.22941076 -0.90124590 -247.76036067 -0.87959779 0.00416499 0.18D-03 0.39D-03 1105.36
|
|
3 1 1 1.22508487 -0.90147541 -247.76059018 -0.00022951 -0.00114545 0.90D-05 0.23D-05 1645.09
|
|
4 1 1 1.22525842 -0.90155337 -247.76066814 -0.00007795 0.00007731 0.81D-07 0.22D-06 2187.73
|
|
5 1 1 1.22525334 -0.90155256 -247.76066733 0.00000081 -0.00002206 0.94D-08 0.25D-08 2726.60
|
|
6 1 1 1.22525475 -0.90155301 -247.76066778 -0.00000045 0.00000196 0.13D-09 0.32D-09 3263.03
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22525475 -0.83397659 -247.69309136
|
|
|
|
Energy contributions for state 1.1:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00630895 0.00267350
|
|
Space S -0.18240989 0.06886499
|
|
Space P -0.64525775 0.15371627
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 14.9%
|
|
S 9.3% 5.8%
|
|
P 0.0% 67.3% 0.0%
|
|
|
|
Initialization: 1.7%
|
|
Other: 1.0%
|
|
|
|
Total CPU: 3263.0 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00267350 gnorms= 0.06886499 gnormp= 0.15371627 gnorm= 1.22525475
|
|
ecorri= -0.00630895 ecorrs= -0.18240989 ecorrp= -0.64525775 ecorr= -0.90155301
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
2222222220000022222200 0.9399147
|
|
2222222220000022222020 -0.1407996
|
|
22222222//000022222\\0 0.1162270
|
|
2222222/200/0022222\\0 0.1025517
|
|
2222222202000022222200 -0.1011825
|
|
22222222/0/00022222\\0 0.0882639
|
|
2222222/\/0\0022222200 0.0816741
|
|
222222220/\00022222200 -0.0709461
|
|
22222222/\000022222/\0 -0.0621734
|
|
|
|
|
|
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 0.00267350 -0.00630895 0.88791190
|
|
Singles 0.06886499 -0.18240974 -0.39438066
|
|
Pairs 0.15371627 -0.64525715 -1.39508425
|
|
Total 1.22525475 -0.83397584 -0.90155301
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.85911477
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.23247886
|
|
One electron energy -741.74528101
|
|
Two electron energy 287.46263588
|
|
Virial quotient -1.00213641
|
|
Correlation energy -0.90155301
|
|
!RSPT2 STATE 1.1 Energy -247.760667782215
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.86156846
|
|
Dipole moment /Debye 0.00000000 0.00000000 -2.18974516
|
|
|
|
!RSPT expec <1.1|H|1.1> -247.620030376014
|
|
|
|
Correlation energy -0.93231513
|
|
!RSPT3 STATE 1.1 Energy -247.791429904704
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 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 * 126276.10 31582.10 32295.90 30583.32 31734.72 19.93 60.01 0.01
|
|
REAL TIME * 126627.09 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 1
|
|
Number of reference states: 1 Roots: 1
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1358 conf 2422 CSFs
|
|
N elec internal: 559554 conf 2547462 CSFs
|
|
N-1 el internal: 374718 conf 2612772 CSFs
|
|
N-2 el internal: 123963 conf 1260711 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 20
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
1 -246.67411089
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-05
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2612772
|
|
|
|
Number of internal configurations: 1190434
|
|
Number of singly external configurations: 166701186
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 175878767
|
|
Total number of uncontracted configurations:22841484170
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.16D-01 FXMAX= 0.83D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -12.83849939
|
|
Zeroth-order total energy: -114.67300340
|
|
First-order energy: -132.00110749
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 64.99 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9702660 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 1.06867090 -0.02060127 -246.69471216 -0.02060127 -0.83449642 0.69D-01 0.16D+00 653.06
|
|
2 1 1 1.22904354 -0.89596609 -247.57007698 -0.87536482 0.00305083 0.18D-03 0.40D-03 1269.41
|
|
3 1 1 1.22478945 -0.89622803 -247.57033892 -0.00026194 -0.00115424 0.11D-04 0.28D-05 1855.82
|
|
4 1 1 1.22496697 -0.89631132 -247.57042220 -0.00008329 0.00007708 0.11D-06 0.31D-06 2459.99
|
|
5 1 1 1.22496272 -0.89631098 -247.57042187 0.00000033 -0.00002561 0.15D-07 0.37D-08 3041.28
|
|
6 1 1 1.22496457 -0.89631158 -247.57042246 -0.00000059 0.00000223 0.22D-09 0.61D-09 3650.86
|
|
|
|
Energies without level shift correction:
|
|
|
|
6 1 1 1.22496457 -0.82882221 -247.50293309
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00626844 0.00276039
|
|
Space S -0.17192816 0.06627994
|
|
Space P -0.65062560 0.15592425
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 15.1%
|
|
S 8.0% 5.1%
|
|
P 0.0% 68.8% 0.0%
|
|
|
|
Initialization: 2.0%
|
|
Other: 0.9%
|
|
|
|
Total CPU: 3650.9 seconds
|
|
=====================================
|
|
|
|
|
|
|
|
gnormi= 1.00276039 gnorms= 0.06627994 gnormp= 0.15592425 gnorm= 1.22496457
|
|
ecorri= -0.00626844 ecorrs= -0.17192816 ecorrp= -0.65062560 ecorr= -0.89631158
|
|
|
|
Reference coefficients greater than 0.0500000
|
|
=============================================
|
|
222222222/000022222\00 0.6646461
|
|
22222222/00000222222\0 0.5059680
|
|
2222222220/00022222\00 0.3060093
|
|
2222222/\/0000222222\0 -0.1593804
|
|
22222222200/00222220\0 -0.1363363
|
|
22222222//0\0022222\00 0.1341451
|
|
2222222/20000022222\20 -0.1300425
|
|
2222222/22000022222\00 0.1276547
|
|
22222222000/00222222\0 0.1067253
|
|
22222222/\0/0022222\00 -0.0961550
|
|
2222222/2/\00022222\00 0.0902575
|
|
2222222/\0/000222222\0 -0.0807965
|
|
22222222/0/\0022222\00 0.0709410
|
|
2222222/200000222222\0 0.0644219
|
|
222222202/000022222\20 -0.0628418
|
|
2222222/2\/00022222\00 -0.0608731
|
|
22222222/00200222220\0 -0.0561373
|
|
222222220/020022222\00 -0.0553809
|
|
|
|
|
|
RESULTS FOR STATE 1.3
|
|
=====================
|
|
|
|
Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
|
|
|
|
Energy contributions of configuration classes
|
|
|
|
CLASS SQ.NORM ECORR1 ECORR2
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
Internals 0.00276039 -0.00626844 0.88275278
|
|
Singles 0.06627994 -0.17192798 -0.37185568
|
|
Pairs 0.15592425 -0.65062481 -1.40720868
|
|
Total 1.22496457 -0.82882123 -0.89631158
|
|
+++++++++++++++++++++++++++++++++++++++++++++++++++
|
|
|
|
|
|
Reference energy -246.67411089
|
|
Nuclear energy 206.52197735
|
|
Kinetic energy 247.64521632
|
|
One electron energy -741.51720815
|
|
Two electron energy 287.42480833
|
|
Virial quotient -0.99969798
|
|
Correlation energy -0.89631158
|
|
!RSPT2 STATE 1.3 Energy -247.570422464801
|
|
|
|
Properties without orbital relaxation:
|
|
|
|
!RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.76280006
|
|
Dipole moment /Debye 0.00000000 0.00000000 -1.93871738
|
|
|
|
!RSPT expec <1.3|H|1.3> -247.431654278786
|
|
|
|
Correlation energy -0.92796338
|
|
!RSPT3 STATE 1.3 Energy -247.602074271057
|
|
|
|
|
|
**********************************************************************************************************************************
|
|
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
|
|
1 20 3742.99 500 700 610 900 950 970 1001 129 960 1100
|
|
VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
|
|
1400 1410 1200 1210 1080 1600 1650 1300 1700 1380
|
|
T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
|
|
|
|
2 9 20.60 500 610 700 1000 520 2100 2140 1001 2141
|
|
VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF
|
|
|
|
PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
|
|
CPU TIMES * 158058.97 31782.87 31582.10 32295.90 30583.32 31734.72 19.93 60.01 0.01
|
|
REAL TIME * 158497.51 SEC
|
|
DISK USED * 12.15 GB
|
|
**********************************************************************************************************************************
|
|
|
|
|
|
PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987
|
|
|
|
|
|
PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998)
|
|
|
|
|
|
IPEA shift= 0.25
|
|
|
|
Level shift= 0.30
|
|
|
|
Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06
|
|
|
|
Number of optimized states: 1 Roots: 2
|
|
Number of reference states: 1 Roots: 2
|
|
|
|
Reference symmetry: 3 Singlet
|
|
Number of electrons: 42
|
|
Maximum number of shells: 7
|
|
Maximum number of spin couplings: 132
|
|
|
|
Reference space: 1358 conf 2422 CSFs
|
|
N elec internal: 559554 conf 2547462 CSFs
|
|
N-1 el internal: 374718 conf 2612772 CSFs
|
|
N-2 el internal: 123963 conf 1260711 CSFs
|
|
|
|
Number of electrons in valence space: 30
|
|
Maximum number of open shell orbitals in reference space: 6
|
|
Maximum number of open shell orbitals in internal spaces: 12
|
|
|
|
|
|
Number of core orbitals: 6 ( 4 0 2 0 )
|
|
Number of closed-shell orbitals: 12 ( 7 0 5 0 )
|
|
Number of active orbitals: 10 ( 0 7 0 3 )
|
|
Number of external orbitals: 363 ( 130 66 112 55 )
|
|
|
|
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: 20
|
|
|
|
Reference wavefunction optimized for reference space (refopt=1)
|
|
|
|
State Reference Energy
|
|
2 -246.58542496
|
|
1 -246.67411089
|
|
|
|
Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.44D-04
|
|
Number of N-2 electron functions: 484
|
|
Number of N-1 electron functions: 2612772
|
|
|
|
Number of internal configurations: 1190434
|
|
Number of singly external configurations: 166701186
|
|
Number of doubly external configurations: 7987147
|
|
Total number of contracted configurations: 175878767
|
|
Total number of uncontracted configurations:22841484170
|
|
|
|
Weight factors for SA-density in H0: 1.000000
|
|
|
|
FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2
|
|
|
|
Nuclear energy: 206.52197735
|
|
Core energy: -308.35648136
|
|
Zeroth-order valence energy: -16.14123948
|
|
Zeroth-order total energy: -117.97574348
|
|
First-order energy: -128.60968147
|
|
|
|
Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 47.50 seconds.
|
|
Energy denominators for pairs finished in 0 passes. Storage: 9702660 words, CPU-time: 0.00 seconds.
|
|
|
|
A level shift of 0.30 is applied.
|
|
|
|
ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME
|
|
1 1 2 1.06979199 -0.02093760 -246.60636255 -0.02093760 -0.79981471 0.70D-01 0.14D+00 1836.05
|
|
2 1 2 1.21812123 -0.88137679 -247.46680174 -0.86043919 -0.00133570 0.14D-03 0.26D-03 2368.26
|
|
3 1 2 1.22317780 -0.88410478 -247.46952974 -0.00272800 -0.00072655 0.46D-05 0.10D-05 2886.86
|
|
4 1 2 1.22344578 -0.88420037 -247.46962533 -0.00009559 -0.00000500 0.35D-07 0.98D-07 3406.23
|
|
5 1 2 1.22345778 -0.88420436 -247.46962932 -0.00000399 -0.00001216 0.41D-08 0.10D-08 3918.29
|
|
6 1 2 1.22345998 -0.88420503 -247.46962999 -0.00000067 -0.00000031 0.63D-10 0.13D-09 4430.26
|
|
7 1 2 1.22346029 -0.88420512 -247.46963008 -0.00000009 -0.00000032 0.71D-11 0.27D-11 4942.69
|
|
|
|
Energies without level shift correction:
|
|
|
|
7 1 2 1.22346029 -0.81716704 -247.40259199
|
|
|
|
Energy contributions for state 1.3:
|
|
===================================
|
|
|
|
Energy contr. SQ.Norm of FOWF
|
|
Space I -0.00826100 0.00352815
|
|
Space S -0.18511297 0.07100882
|
|
Space P -0.62379307 0.14892332
|
|
|
|
|
|
=====================================
|
|
Analysis of CPU times by interactions
|
|
=====================================
|
|
|
|
I S P
|
|
|
|
I 35.5%
|
|
S 6.8% 4.4%
|
|
P 0.0% 51.4% 0.0%
|
|
|
|
Initialization: 1.1%
|
|
Other: 0.8%
|
|
|
|
Total CPU: 4942.7 seconds
|
|
=====================================
|
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gnormi= 1.00352815 gnorms= 0.07100882 gnormp= 0.14892332 gnorm= 1.22346029
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ecorri= -0.00826100 ecorrs= -0.18511297 ecorrp= -0.62379307 ecorr= -0.88420512
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Reference coefficients greater than 0.0500000
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=============================================
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2222222220/00022222\00 0.7314331
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222222222/000022222\00 -0.5283539
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22222222/00000222222\0 0.2278460
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2222222/20200022222\00 0.0940968
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2222222202/00022222\00 -0.0916941
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2222222/\0/000222222\0 -0.0892109
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2222222/\//\0022222\00 -0.0785028
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2222222/22000022222\00 -0.0730409
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22222222/0/\0022222\00 0.0723651
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22222222/20000222220\0 -0.0709757
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22222222/0000022222\20 0.0659806
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2222222220/000222220\0 0.0644296
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222222222/00002222200\ 0.0601480
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222222220/200022222\00 0.0520111
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RESULTS FOR STATE 2.3
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=====================
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Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed)
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Energy contributions of configuration classes
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CLASS SQ.NORM ECORR1 ECORR2
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Internals 0.00352815 -0.00826100 0.86632765
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Singles 0.07100882 -0.18511295 -0.40059821
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Pairs 0.14892332 -0.62379303 -1.34993455
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Total 1.22346029 -0.81716698 -0.88420512
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+++++++++++++++++++++++++++++++++++++++++++++++++++
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Reference energy -246.58542496
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Nuclear energy 206.52197735
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Kinetic energy 246.93176364
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One electron energy -737.22733213
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Two electron energy 283.23572469
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Virial quotient -1.00217820
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Correlation energy -0.88420512
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!RSPT2 STATE 2.3 Energy -247.469630080714
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Properties without orbital relaxation:
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!RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.69743989
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Dipole moment /Debye 0.00000000 0.00000000 -1.77259927
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!RSPT expec <2.3|H|2.3> -247.337013549662
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Correlation energy -0.91953883
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!RSPT3 STATE 2.3 Energy -247.504963788865
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**********************************************************************************************************************************
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DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
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1 20 3742.99 500 700 610 900 950 970 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 1380
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T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP
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2 9 20.60 500 610 700 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 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART
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CPU TIMES * 190807.80 32748.83 31782.87 31582.10 32295.90 30583.32 31734.72 19.93 60.01 0.01
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REAL TIME * 191341.48 SEC
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DISK USED * 12.15 GB
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**********************************************************************************************************************************
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RS3/aug-cc-pVTZ energy= -247.504963788865
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RS3 RS3 RS3 RS3 RS3 RS3 MULTI
|
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-247.50496379 -247.60207427 -247.79142990 -247.50747634 -247.60422451 -247.79137876 -246.58542496
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**********************************************************************************************************************************
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Molpro calculation terminated
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