5355 lines
351 KiB
Plaintext
5355 lines
351 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=F.inp
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Output=F.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67235.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67236.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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1-Apr-2019
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******************************************
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%mem=100GB
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%nproc=24
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Will use up to 24 processors via shared memory.
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 2.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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F
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 19
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AtmWgt= 18.9984033
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.6288670
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AtZNuc= 9.0000000
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Leave Link 101 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry F(2)
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Framework group OH[O(F)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 42 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2114000000D+06 0.4605822685D-04
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0.3166000000D+05 0.3525048277D-03
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0.7202000000D+04 0.1868892251D-02
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0.2040000000D+04 0.7803531909D-02
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0.6664000000D+03 0.2767040468D-01
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0.2420000000D+03 0.8285532884D-01
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0.9553000000D+02 0.2054285749D+00
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0.4023000000D+02 0.3788492487D+00
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0.1772000000D+02 0.4150473070D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2040000000D+04 -0.5245735565D-04
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0.6664000000D+03 -0.3031187592D-03
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0.2420000000D+03 -0.2995108843D-02
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0.9553000000D+02 -0.1654697417D-01
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0.4023000000D+02 -0.8659899077D-01
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0.1772000000D+02 -0.3005950507D+00
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0.8005000000D+01 -0.6468624761D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.3538000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1458000000D+01 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.5887000000D+00 0.1000000000D+01
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Atom F1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.2324000000D+00 0.1000000000D+01
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Atom F1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.2419000000D+03 0.6360842762D-02
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0.5717000000D+02 0.5112797166D-01
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0.1813000000D+02 0.2415342769D+00
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0.6624000000D+01 0.7857672218D+00
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Atom F1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.2622000000D+01 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.1057000000D+01 0.1000000000D+01
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Atom F1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.4176000000D+00 0.1000000000D+01
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Atom F1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.1574000000D+00 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.7760000000D+01 0.1000000000D+01
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Atom F1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.3032000000D+01 0.1000000000D+01
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Atom F1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.1185000000D+01 0.1000000000D+01
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Atom F1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
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0.4630000000D+00 0.1000000000D+01
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Atom F1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
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0.5398000000D+01 0.1000000000D+01
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Atom F1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
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0.2078000000D+01 0.1000000000D+01
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Atom F1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
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0.8000000000D+00 0.1000000000D+01
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Atom F1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
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0.4338000000D+01 0.1000000000D+01
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Atom F1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
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0.1513000000D+01 0.1000000000D+01
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Atom F1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
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0.2995000000D+01 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 8 symmetry adapted basis functions of B1G symmetry.
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There are 8 symmetry adapted basis functions of B2G symmetry.
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There are 8 symmetry adapted basis functions of B3G symmetry.
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There are 5 symmetry adapted basis functions of AU symmetry.
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There are 14 symmetry adapted basis functions of B1U symmetry.
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There are 14 symmetry adapted basis functions of B2U symmetry.
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There are 14 symmetry adapted basis functions of B3U symmetry.
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91 basis functions, 149 primitive gaussians, 126 cartesian basis functions
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5 alpha electrons 4 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 1.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 91 RedAO= T EigKep= 2.20D-02 NBF= 20 8 8 8 5 14 14 14
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NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
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Leave Link 302 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 6.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Mon Apr 1 15:18:18 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -99.2738379037267
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
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Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
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(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
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(?A) (A2U) (A1G) (EG) (T2G) (T2G) (EG) (T2G) (T1U)
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(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
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(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
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(?A) (EG) (T2G) (EG) (T2G) (T2G) (A1G) (T1U) (T1U)
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(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
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(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
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(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A)
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(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
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Leave Link 401 at Mon Apr 1 15:18:19 2019, MaxMem= 13421772800 cpu: 19.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25333951.
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IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
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LenX= 13419461675 LenY= 13419445358
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -99.3950924308602
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DIIS: error= 8.72D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -99.3950924308602 IErMin= 1 ErrMin= 8.72D-02
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ErrMax= 8.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
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IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.691 Goal= None Shift= 0.000
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GapD= 0.691 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=1.01D-03 MaxDP=3.64D-02 OVMax= 8.64D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4096707209621 Delta-E= -0.014578290102 Rises=F Damp=F
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DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -99.4096707209621 IErMin= 2 ErrMin= 1.31D-02
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ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-03 BMatP= 1.26D-01
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IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
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Coeff-Com: 0.194D-03 0.100D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.169D-03 0.100D+01
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Gap= 0.641 Goal= None Shift= 0.000
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RMSDP=4.67D-04 MaxDP=2.20D-02 DE=-1.46D-02 OVMax= 4.16D-02
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -99.4106621445727 Delta-E= -0.000991423611 Rises=F Damp=F
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DIIS: error= 8.87D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -99.4106621445727 IErMin= 3 ErrMin= 8.87D-03
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ErrMax= 8.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 2.98D-03
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IDIUse=3 WtCom= 9.11D-01 WtEn= 8.87D-02
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Coeff-Com: -0.215D-01 0.361D+00 0.661D+00
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Coeff-En: 0.000D+00 0.252D+00 0.748D+00
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Coeff: -0.196D-01 0.351D+00 0.669D+00
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Gap= 0.659 Goal= None Shift= 0.000
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RMSDP=1.73D-04 MaxDP=8.21D-03 DE=-9.91D-04 OVMax= 1.60D-02
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
|
|
E= -99.4111696762541 Delta-E= -0.000507531681 Rises=F Damp=F
|
|
DIIS: error= 3.22D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -99.4111696762541 IErMin= 4 ErrMin= 3.22D-04
|
|
ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.37D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
|
|
Coeff-Com: 0.263D-02-0.570D-01-0.722D-01 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.262D-02-0.568D-01-0.720D-01 0.113D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=7.78D-06 MaxDP=2.70D-04 DE=-5.08D-04 OVMax= 2.41D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704609094 Delta-E= -0.000000784655 Rises=F Damp=F
|
|
DIIS: error= 5.65D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -99.4111704609094 IErMin= 5 ErrMin= 5.65D-05
|
|
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.33D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
|
Coeff: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-06 MaxDP=1.26D-04 DE=-7.85D-07 OVMax= 1.28D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704808972 Delta-E= -0.000000019988 Rises=F Damp=F
|
|
DIIS: error= 9.04D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -99.4111704808972 IErMin= 6 ErrMin= 9.04D-06
|
|
ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.89D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
|
Coeff: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-07 MaxDP=8.78D-06 DE=-2.00D-08 OVMax= 1.76D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704814088 Delta-E= -0.000000000512 Rises=F Damp=F
|
|
DIIS: error= 1.16D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -99.4111704814088 IErMin= 7 ErrMin= 1.16D-06
|
|
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.17D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
|
Coeff-Com: 0.118D+01
|
|
Coeff: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
|
|
Coeff: 0.118D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-08 MaxDP=8.81D-07 DE=-5.12D-10 OVMax= 1.57D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -99.4111704814191 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 3.93D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -99.4111704814191 IErMin= 8 ErrMin= 3.93D-08
|
|
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.34D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
|
Coeff-Com: -0.755D-01 0.107D+01
|
|
Coeff: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
|
|
Coeff: -0.755D-01 0.107D+01
|
|
Gap= 0.658 Goal= None Shift= 0.000
|
|
RMSDP=2.47D-09 MaxDP=7.35D-08 DE=-1.03D-11 OVMax= 7.72D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -99.4111704814 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.25D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 9.941129368962D+01 PE=-2.386655127517D+02 EE= 3.984304858071D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Apr 1 15:18:28 2019, MaxMem= 13421772800 cpu: 218.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
Range of M.O.s used for correlation: 1 91
|
|
NBasis= 91 NAE= 5 NBE= 4 NFC= 0 NFV= 0
|
|
NROrb= 91 NOA= 5 NOB= 4 NVA= 86 NVB= 87
|
|
Singles contribution to E2= -0.3618199817D-02
|
|
Leave Link 801 at Mon Apr 1 15:18:34 2019, MaxMem= 13421772800 cpu: 134.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 13421240905
|
|
LASXX= 228321 LTotXX= 228321 LenRXX= 228321
|
|
LTotAB= 239056 MaxLAS= 3640455 LenRXY= 3640455
|
|
NonZer= 3927105 LenScr= 6488064 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 10356840
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 13421240905
|
|
LASXX= 184171 LTotXX= 184171 LenRXX= 2912364
|
|
LTotAB= 171651 MaxLAS= 2912364 LenRXY= 171651
|
|
NonZer= 3141684 LenScr= 5242880 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 8326895
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5650854287D-02 E2= -0.4007205153D-01
|
|
alpha-beta T2 = 0.2610486182D-01 E2= -0.2097730108D+00
|
|
beta-beta T2 = 0.2851121730D-02 E2= -0.2016220679D-01
|
|
ANorm= 0.1017615666D+01
|
|
E2 = -0.2736254689D+00 EUMP2 = -0.99684795950315D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.99411170481D+02 E(PMP2)= -0.99684795950D+02
|
|
Leave Link 804 at Mon Apr 1 15:18:39 2019, MaxMem= 13421772800 cpu: 126.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=25232586.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.11695558D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6059391D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2705934409
|
|
E3= -0.86424139D-02 EROMP3= -0.99693438364D+02
|
|
E4(SDQ)= -0.43894344D-04 ROMP4(SDQ)= -0.99693482259D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27055851 E(Corr)= -99.681728996
|
|
NORM(A)= 0.10170049D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.7137985D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2726666475
|
|
DE(Corr)= -0.27907534 E(CORR)= -99.690245821 Delta=-8.52D-03
|
|
NORM(A)= 0.10173443D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.0560302D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2759858892
|
|
DE(Corr)= -0.27972240 E(CORR)= -99.690892883 Delta=-6.47D-04
|
|
NORM(A)= 0.10180779D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.9597808D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2859220860
|
|
DE(Corr)= -0.28053107 E(CORR)= -99.691701552 Delta=-8.09D-04
|
|
NORM(A)= 0.10209701D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.6058047D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2817181505
|
|
DE(Corr)= -0.28340570 E(CORR)= -99.694576177 Delta=-2.87D-03
|
|
NORM(A)= 0.10196961D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 5.6371598D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2824263170
|
|
DE(Corr)= -0.28221848 E(CORR)= -99.693388965 Delta= 1.19D-03
|
|
NORM(A)= 0.10199162D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.6740349D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2824241634
|
|
DE(Corr)= -0.28242510 E(CORR)= -99.693595585 Delta=-2.07D-04
|
|
NORM(A)= 0.10199158D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 8.2388791D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2824249985
|
|
DE(Corr)= -0.28242533 E(CORR)= -99.693595810 Delta=-2.24D-07
|
|
NORM(A)= 0.10199145D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.4051177D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2824248996
|
|
DE(Corr)= -0.28242477 E(CORR)= -99.693595247 Delta= 5.63D-07
|
|
NORM(A)= 0.10199145D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.7498285D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2824249386
|
|
DE(Corr)= -0.28242486 E(CORR)= -99.693595340 Delta=-9.34D-08
|
|
NORM(A)= 0.10199146D+01
|
|
CI/CC converged in 10 iterations to DelEn=-9.34D-08 Conv= 1.00D-07 ErrA1= 7.75D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.41D-02
|
|
Time for triples= 13921.05 seconds.
|
|
T4(CCSD)= -0.54543130D-02
|
|
T5(CCSD)= 0.92570744D-04
|
|
CCSD(T)= -0.99698957082D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 15:29:06 2019, MaxMem= 13421772800 cpu: 14444.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (?A) (?A) (?A)
|
|
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
|
|
(?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (?B) (?B) (?C) (?C) (?C) (?B) (T1U) (T1U)
|
|
(T1U) (?B) (?C) (?C) (?C) (?B) (?C) (?C) (?C)
|
|
(?B) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG)
|
|
(T2G) (T2G) (T2G) (EG) (A1G) (?E) (?E) (?E) (?E)
|
|
(EU) (?E) (?E) (EU) (?E) (?E) (?E) (T1U) (T1U)
|
|
(T1U) (T2G) (?F) (?F) (T2G) (?F) (?F) (?F) (?F)
|
|
(T2G) (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG)
|
|
(T2G) (T2G) (EG) (T2G) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -26.40478 -1.66313 -0.83415 -0.72874 -0.72874
|
|
Alpha virt. eigenvalues -- 0.40435 0.42672 0.42672 0.57385 1.22834
|
|
Alpha virt. eigenvalues -- 1.23894 1.23894 1.26751 1.26751 1.78913
|
|
Alpha virt. eigenvalues -- 1.84506 1.84506 3.09788 3.10360 3.10360
|
|
Alpha virt. eigenvalues -- 3.12087 3.12087 3.14944 3.14944 3.24480
|
|
Alpha virt. eigenvalues -- 3.80452 3.82551 3.82551 3.88406 3.88406
|
|
Alpha virt. eigenvalues -- 5.73431 5.81763 5.81763 7.53115 7.53593
|
|
Alpha virt. eigenvalues -- 7.53593 7.55023 7.55023 7.57405 7.57405
|
|
Alpha virt. eigenvalues -- 7.60735 7.60735 9.23541 9.24595 9.24595
|
|
Alpha virt. eigenvalues -- 9.27761 9.27761 9.32990 9.32990 10.46534
|
|
Alpha virt. eigenvalues -- 10.49013 10.49013 10.56329 10.56329 12.45356
|
|
Alpha virt. eigenvalues -- 18.22605 18.23021 18.23021 18.24269 18.24269
|
|
Alpha virt. eigenvalues -- 18.26348 18.26348 18.29258 18.29258 18.32996
|
|
Alpha virt. eigenvalues -- 18.32996 19.03154 19.11130 19.11130 23.60573
|
|
Alpha virt. eigenvalues -- 23.61288 23.61288 23.63431 23.63431 23.66999
|
|
Alpha virt. eigenvalues -- 23.66999 23.71983 23.71983 25.12782 25.13987
|
|
Alpha virt. eigenvalues -- 25.13987 25.17599 25.17599 25.23602 25.23602
|
|
Alpha virt. eigenvalues -- 28.50004 28.52292 28.52292 28.59151 28.59151
|
|
Alpha virt. eigenvalues -- 76.02998
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O O O O
|
|
Eigenvalues -- -26.40478 -1.66313 -0.83415 -0.72874 -0.72874
|
|
1 1 F 1S 0.56508 -0.13040 0.00000 0.00000 0.00000
|
|
2 2S -0.43256 0.23209 0.00000 0.00000 0.00000
|
|
3 3S 0.06355 0.01645 0.00000 0.00000 0.00000
|
|
4 4S 0.00098 0.39263 0.00000 0.00000 0.00000
|
|
5 5S 0.00110 0.53216 0.00000 0.00000 0.00000
|
|
6 6S -0.00009 0.19646 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.15675 0.00000
|
|
8 7PY 0.00000 0.00000 0.15675 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.16054
|
|
10 8PX 0.00000 0.00000 0.00000 0.26410 0.00000
|
|
11 8PY 0.00000 0.00000 0.26410 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.27401
|
|
13 9PX 0.00000 0.00000 0.00000 0.36876 0.00000
|
|
14 9PY 0.00000 0.00000 0.36876 0.00000 0.00000
|
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17 10PY 0.00000 0.00000 0.33367 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.32681
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19 11PX 0.00000 0.00000 0.00000 0.13588 0.00000
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20 11PY 0.00000 0.00000 0.13588 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.10096
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22 12D 0 0.00025 -0.00052 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 -0.00005 0.00003 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 -0.00006 -0.00346 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00139
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43 16F+1 0.00000 0.00000 0.00000 0.00052 0.00000
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44 16F-1 0.00000 0.00000 0.00052 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00396
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51 17F-1 0.00000 0.00000 0.00144 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00634
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57 18F+1 0.00000 0.00000 0.00000 0.00266 0.00000
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58 18F-1 0.00000 0.00000 0.00266 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00005
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82 21H+1 0.00000 0.00000 0.00000 0.00001 0.00000
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83 21H-1 0.00000 0.00000 0.00001 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 0.40435 0.42672 0.42672 0.57385 1.22834
|
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.05370 -0.00036
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2 2S 0.00000 0.00000 0.00000 0.15736 0.00299
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3 3S 0.00000 0.00000 0.00000 0.21175 0.00852
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4 4S 0.00000 0.00000 0.00000 -0.44329 -0.02595
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5 5S 0.00000 0.00000 0.00000 2.11273 0.05700
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6 6S 0.00000 0.00000 0.00000 -2.10701 -0.04051
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7 7PX 0.00000 0.00000 -0.05591 0.00000 0.00000
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8 7PY 0.00000 -0.05591 0.00000 0.00000 0.00000
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9 7PZ -0.04950 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 -0.17492 0.00000 0.00000
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11 8PY 0.00000 -0.17492 0.00000 0.00000 0.00000
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12 8PZ -0.16351 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.07151 0.00000 0.00000
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14 9PY 0.00000 0.07151 0.00000 0.00000 0.00000
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15 9PZ 0.08064 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 -0.83366 0.00000 0.00000
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17 10PY 0.00000 -0.83366 0.00000 0.00000 0.00000
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18 10PZ -0.81806 0.00000 0.00000 0.00000 0.00000
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19 11PX 0.00000 0.00000 1.42314 0.00000 0.00000
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20 11PY 0.00000 1.42314 0.00000 0.00000 0.00000
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21 11PZ 1.42607 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00038 -0.01504
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 -0.00075 0.10784
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00932 -0.23731
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 -0.02129 1.12968
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 -0.00017 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 -0.00016 0.00000 0.00000
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44 16F-1 0.00000 -0.00016 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 -0.00171 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 -0.00144 0.00000 0.00000
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51 17F-1 0.00000 -0.00144 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00124 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00099 0.00000 0.00000
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58 18F-1 0.00000 0.00099 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00001 -0.00031
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 -0.00004 0.00386
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 -0.00001 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (T2G)--V (T2G)--V V
|
|
Eigenvalues -- 1.23894 1.23894 1.26751 1.26751 1.78913
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.17584
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02043
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|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 -1.34196
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|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 0.00000 0.00000 2.31649
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 -1.01381
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|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 -0.01509 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 -0.01509 0.00000 0.00000 0.00000
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|
25 12D+2 0.00000 0.00000 0.00000 -0.01520 0.00000
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|
26 12D-2 0.00000 0.00000 -0.01520 0.00000 0.00000
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|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.10825 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.10825 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.10931 0.00000
|
|
31 13D-2 0.00000 0.00000 0.10931 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 -0.23839 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 -0.23839 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 -0.24041 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.24041 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 1.13040 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.13040 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 1.13141 0.00000
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|
41 15D-2 0.00000 0.00000 1.13141 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00010
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.00537
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.01493
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|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 -0.00029 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00029 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.00020 0.00000
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|
67 19G-2 0.00000 0.00000 -0.00020 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00351 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00351 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00247 0.00000
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|
76 20G-2 0.00000 0.00000 0.00247 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00001
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 1.84506 1.84506 3.09788 3.10360 3.10360
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.18037 0.00000 0.00000 0.00000 0.00125
|
|
8 7PY 0.00000 -0.18037 0.00000 0.00125 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
10 8PX -0.02387 0.00000 0.00000 0.00000 -0.00518
|
|
11 8PY 0.00000 -0.02387 0.00000 -0.00518 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.00757 0.00000 0.00000
|
|
13 9PX -1.34790 0.00000 0.00000 0.00000 0.01974
|
|
14 9PY 0.00000 -1.34790 0.00000 0.01974 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02185 0.00000 0.00000
|
|
16 10PX 2.31002 0.00000 0.00000 0.00000 -0.02906
|
|
17 10PY 0.00000 2.31002 0.00000 -0.02906 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.03606 0.00000 0.00000
|
|
19 11PX -1.01485 0.00000 0.00000 0.00000 0.01097
|
|
20 11PY 0.00000 -1.01485 0.00000 0.01097 0.00000
|
|
21 11PZ 0.00000 0.00000 0.01267 0.00000 0.00000
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|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.05167 0.00000 0.00000
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43 16F+1 -0.00007 0.00000 0.00000 0.00000 0.05173
|
|
44 16F-1 0.00000 -0.00007 0.00000 0.05173 0.00000
|
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 -0.21606 0.00000 0.00000
|
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50 17F+1 -0.00444 0.00000 0.00000 0.00000 -0.21631
|
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51 17F-1 0.00000 -0.00444 0.00000 -0.21631 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 1.11282 0.00000 0.00000
|
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57 18F+1 0.01254 0.00000 0.00000 0.00000 1.11299
|
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58 18F-1 0.00000 0.01254 0.00000 1.11299 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
82 21H+1 0.00001 0.00000 0.00000 0.00000 0.00129
|
|
83 21H-1 0.00000 0.00001 0.00000 0.00129 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 3.12087 3.12087 3.14944 3.14944 3.24480
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.16315
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.10377
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.86368
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.88850
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.31937
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -1.63587
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00189
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.01200
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.02724
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.01926
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.05190 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.05190 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.05217 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.05217 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.21707 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.21707 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.21823 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.21823 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 1.11341 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 1.11341 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 1.11396 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 1.11396 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00107 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00107 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00071 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 3.80452 3.82551 3.82551 3.88406 3.88406
|
|
1 1 F 1S -0.00153 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00265 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02097 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.05937 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.06703 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.03129 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.07964 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.07984 0.00000 0.00000
|
|
24 12D-1 0.00000 0.07984 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.08036
|
|
26 12D-2 0.00000 0.00000 0.00000 0.08036 0.00000
|
|
27 13D 0 -0.18611 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.18650 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.18650 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.18716
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.18716 0.00000
|
|
32 14D 0 1.51593 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 1.51628 0.00000 0.00000
|
|
34 14D-1 0.00000 1.51628 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 1.51660
|
|
36 14D-2 0.00000 0.00000 0.00000 1.51660 0.00000
|
|
37 15D 0 -0.89685 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.89659 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.89659 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.89586
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.89586 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00062 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00056 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00056 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00039
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00848 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00775 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00775 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00548
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00548 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(T1U)--V (T1U)--V (T1U)--V V V
|
|
Eigenvalues -- 5.73431 5.81763 5.81763 7.53115 7.53593
|
|
1 1 F 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
7 7PX 0.00000 0.00000 -0.19089 0.00000 0.00000
|
|
8 7PY 0.00000 -0.19089 0.00000 0.00000 0.00000
|
|
9 7PZ -0.18953 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.59507 0.00000 0.00000
|
|
11 8PY 0.00000 -1.59507 0.00000 0.00000 0.00000
|
|
12 8PZ -1.59725 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 2.72660 0.00000 0.00000
|
|
14 9PY 0.00000 2.72660 0.00000 0.00000 0.00000
|
|
15 9PZ 2.72756 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -1.73771 0.00000 0.00000
|
|
17 10PY 0.00000 -1.73771 0.00000 0.00000 0.00000
|
|
18 10PZ -1.73750 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.54482 0.00000 0.00000
|
|
20 11PY 0.00000 0.54482 0.00000 0.00000 0.00000
|
|
21 11PZ 0.54653 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00032
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.00484 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.00440
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.00689 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00630
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00162 0.00000
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38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00149
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40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 16F 0 -0.00378 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 -0.00309 0.00000 0.00000
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44 16F-1 0.00000 -0.00309 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.01067 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00885 0.00000 0.00000
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51 17F-1 0.00000 0.00885 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 -0.00800 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 -0.00661 0.00000 0.00000
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58 18F-1 0.00000 -0.00661 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 -0.11719 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 -0.11722
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 1.05114 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 1.05116
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00002 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00002 0.00000 0.00000
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83 21H-1 0.00000 0.00002 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 7.53593 7.55023 7.55023 7.57405 7.57405
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 -0.00032 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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25 12D+2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
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26 12D-2 0.00000 -0.00023 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 -0.00440 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 -0.00308 0.00000 0.00000
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31 13D-2 0.00000 -0.00308 0.00000 0.00000 0.00000
|
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 -0.00630 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 -0.00449 0.00000 0.00000
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36 14D-2 0.00000 -0.00449 0.00000 0.00000 0.00000
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37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15D+1 0.00149 0.00000 0.00000 0.00000 0.00000
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39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15D+2 0.00000 0.00000 0.00108 0.00000 0.00000
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41 15D-2 0.00000 0.00108 0.00000 0.00000 0.00000
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42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.11722 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.11731 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.11731 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.11747 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 -0.11747
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 1.05116 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 1.05122 0.00000 0.00000
|
|
76 20G-2 0.00000 1.05122 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 1.05130 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 1.05130
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 7.60735 7.60735 9.23541 9.24595 9.24595
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00169 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.00169
|
|
9 7PZ 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00998 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00998
|
|
12 8PZ 0.00000 0.00000 0.01131 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.01917 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01917
|
|
15 9PZ 0.00000 0.00000 -0.02425 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.01291 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.01291
|
|
18 10PZ 0.00000 0.00000 0.01483 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.00371 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00371
|
|
21 11PZ 0.00000 0.00000 -0.00479 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.14905 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.14909 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.14909
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 1.36220 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 1.36222 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 1.36222
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 18F 0 0.00000 0.00000 -0.66484 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.66466 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 -0.66466
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.11770 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.11770 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 1.05140 0.00000 0.00000 0.00000
|
|
80 20G-4 1.05140 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00569 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00540 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00540
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V (A2U)--V V V (EG)--V
|
|
Eigenvalues -- 9.27761 9.27761 9.32990 9.32990 10.46534
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00297
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01390
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.03104
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.02759
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.00843
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.11570
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.62882
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.43527
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.52456
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 -0.14921 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.14921 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.14938 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.14938 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 1.36224 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 1.36224 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 1.36223 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 1.36223 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 -0.66419 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.66419 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.66338 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.66338 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00402
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00452 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00452 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 10.49013 10.49013 10.56329 10.56329 12.45356
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.11856
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.42363
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -4.61237
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.20455
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.95089
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.85180
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00485
|
|
23 12D+1 -0.11558 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.11558 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.11517 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.11517 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00777
|
|
28 13D+1 1.62870 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 1.62870 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 1.62823 0.00000
|
|
31 13D-2 0.00000 0.00000 1.62823 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00810
|
|
33 14D+1 -1.43505 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -1.43505 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -1.43447 0.00000
|
|
36 14D-2 0.00000 0.00000 -1.43447 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00375
|
|
38 15D+1 0.52427 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.52427 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.52342 0.00000
|
|
41 15D-2 0.00000 0.00000 0.52342 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
64 19G+1 0.00367 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00367 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00260 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00260 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
73 20G+1 0.00205 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00205 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00143 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V (EU)--V
|
|
Eigenvalues -- 18.22605 18.23021 18.23021 18.24269 18.24269
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
8 7PY 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
14 9PY 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
17 10PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
18 10PZ -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
20 11PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00112 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00106 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00106 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00089 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00089
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.00770 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.00731 0.00000 0.00000
|
|
51 17F-1 0.00000 -0.00731 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.00612 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.00612
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00236 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00224 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.99998 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.99998 0.00000 0.00000
|
|
83 21H-1 0.00000 0.99998 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.99999 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.99999
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V (EU)--V V V
|
|
Eigenvalues -- 18.26348 18.26348 18.29258 18.29258 18.32996
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00059 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00059 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.00408 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00125 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00125 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 1.00000
|
|
66 67 68 69 70
|
|
V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
|
|
Eigenvalues -- 18.32996 19.03154 19.11130 19.11130 23.60573
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -1.60788 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -1.60788 0.00000
|
|
9 7PZ 0.00000 -1.60838 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 2.41877 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 2.41877 0.00000
|
|
12 8PZ 0.00000 2.41704 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.86145 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -1.86145 0.00000
|
|
15 9PZ 0.00000 -1.86066 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.91010 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.91010 0.00000
|
|
18 10PZ 0.00000 0.91042 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.27443 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.27443 0.00000
|
|
21 11PZ 0.00000 -0.27464 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00357
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.00226
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00143
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00405 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00334 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00334 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.00471 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.00386 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.00386 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00224 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00183 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 1.13525
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.44448
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 1.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 23.61288 23.61288 23.63431 23.63431 23.66999
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.00326 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00326 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00229 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.00229 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.00207 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.00207 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.00147 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00131 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00131 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00094 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00094 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.00019 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 1.13525 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 1.13525 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 1.13524 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 1.13524 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 1.13523
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.44445 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.44445 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.44436 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.44436 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.44420
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 23.66999 23.71983 23.71983 25.12782 25.13987
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00328
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00386 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00861
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.01067 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00791
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00937 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00386
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00492 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00118
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 1.32709 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 1.32709
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.92976 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.92971
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.32485 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.32481
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 1.13523 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 1.13521 0.00000 0.00000
|
|
71 19G-4 0.00000 1.13521 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.44420 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.44398 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.44398 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 25.13987 25.17599 25.17599 25.23602 25.23602
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00328 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.00861 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00791 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -0.00386 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00118 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 1.32709 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 1.32708 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 1.32708 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 1.32705 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 1.32705
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.92971 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.92956 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.92956 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 -0.92932 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 -0.92932
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.32481 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.32466 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.32466 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.32443 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.32443
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.00024 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.00020 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 28.50004 28.52292 28.52292 28.59151 28.59151
|
|
1 1 F 1S -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00431 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01377 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.01594 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.00893 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00266 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 1.55229 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 1.55230 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 1.55230 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 1.55231 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.55231
|
|
27 13D 0 -1.54452 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -1.54464 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.54464 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -1.54499 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -1.54499
|
|
32 14D 0 0.81837 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.81833 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.81833 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.81819 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.81819
|
|
37 15D 0 -0.27023 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.27019 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.27019 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -0.27004 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.27004
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00285 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00260 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00260 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00183 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00183
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 -0.00102 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.00093 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.00065 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.00065
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
(A1G)--V
|
|
Eigenvalues -- 76.02998
|
|
1 1 F 1S 2.56950
|
|
2 2S 4.50793
|
|
3 3S 4.21044
|
|
4 4S -3.02710
|
|
5 5S 1.50104
|
|
6 6S -0.43097
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00000
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ 0.00000
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ 0.00000
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ 0.00000
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00017
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 -0.00055
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00051
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15D 0 -0.00022
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 0.00000
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.00000
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000
|
|
48 16F-3 0.00000
|
|
49 17F 0 0.00000
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 0.00000
|
|
55 17F-3 0.00000
|
|
56 18F 0 0.00000
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000
|
|
63 19G 0 0.00000
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 0.00000
|
|
70 19G+4 0.00000
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 0.00000
|
|
79 20G+4 0.00000
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.33633
|
|
2 2S -0.27469 0.24097
|
|
3 3S 0.03377 -0.02367 0.00431
|
|
4 4S -0.05064 0.09070 0.00652 0.15416
|
|
5 5S -0.06877 0.12303 0.00882 0.20894 0.28319
|
|
6 6S -0.02567 0.04564 0.00323 0.07714 0.10455
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00021 -0.00023 0.00001 -0.00021 -0.00028
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00018 0.00010 -0.00003 -0.00010 -0.00014
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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48 16F-3 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 17F-1 0.00000
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52 17F+2 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00004
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57 18F+1 0.00000 0.00001
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58 18F-1 0.00000 0.00000 0.00001
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59 18F+2 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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61 62 63 64 65
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|
61 18F+3 0.00000
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62 18F-3 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 19G+2 0.00000
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|
67 19G-2 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000
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|
69 19G-3 0.00000 0.00000 0.00000 0.00000
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|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
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|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.33633
|
|
2 2S -0.27469 0.24097
|
|
3 3S 0.03377 -0.02367 0.00431
|
|
4 4S -0.05064 0.09070 0.00652 0.15416
|
|
5 5S -0.06877 0.12303 0.00882 0.20894 0.28319
|
|
6 6S -0.02567 0.04564 0.00323 0.07714 0.10455
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00021 -0.00023 0.00001 -0.00021 -0.00028
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00018 0.00010 -0.00003 -0.00010 -0.00014
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00003 0.00003 0.00000 0.00001 0.00001
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00042 -0.00078 -0.00006 -0.00136 -0.00184
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 17F-1 0.00000
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52 17F+2 0.00000 0.00000
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53 17F-2 0.00000 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 18F 0 0.00000
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57 18F+1 0.00000 0.00001
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58 18F-1 0.00000 0.00000 0.00001
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 18F+3 0.00000
|
|
62 18F-3 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
|
|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 F 1S 0.67265
|
|
2 2S 0.46031 0.48194
|
|
3 3S 0.03223 0.03811 0.00862
|
|
4 4S -0.02787 -0.09693 0.01131 0.30832
|
|
5 5S -0.02019 -0.07541 0.01032 0.35997 0.56638
|
|
6 6S -0.00384 -0.01472 0.00215 0.08818 0.17881
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 18F 0 0.00004
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57 18F+1 0.00000 0.00001
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58 18F-1 0.00000 0.00000 0.00001
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59 18F+2 0.00000 0.00000 0.00000 0.00000
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60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 18F+3 0.00000
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62 18F-3 0.00000 0.00000
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63 19G 0 0.00000 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000
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65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
|
|
66 19G+2 0.00000
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67 19G-2 0.00000 0.00000
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68 19G+3 0.00000 0.00000 0.00000
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69 19G-3 0.00000 0.00000 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
|
|
71 19G-4 0.00000
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72 20G 0 0.00000 0.00000
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73 20G+1 0.00000 0.00000 0.00000
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74 20G-1 0.00000 0.00000 0.00000 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 20G-2 0.00000
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77 20G+3 0.00000 0.00000
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78 20G-3 0.00000 0.00000 0.00000
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|
79 20G+4 0.00000 0.00000 0.00000 0.00000
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80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
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82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 21H 0 0.00000
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|
82 21H+1 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 21H+3 0.00000
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87 21H-3 0.00000 0.00000
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88 21H+4 0.00000 0.00000 0.00000
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89 21H-4 0.00000 0.00000 0.00000 0.00000
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|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91
|
|
91 21H-5 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 F 1S 1.11330 0.55665 0.55665 0.00000
|
|
2 2S 0.79330 0.39665 0.39665 0.00000
|
|
3 3S 0.10274 0.05137 0.05137 0.00000
|
|
4 4S 0.64297 0.32149 0.32149 0.00000
|
|
5 5S 1.01988 0.50994 0.50994 0.00000
|
|
6 6S 0.32778 0.16389 0.16389 0.00000
|
|
7 7PX 0.16265 0.08133 0.08133 0.00000
|
|
8 7PY 0.16265 0.08133 0.08133 0.00000
|
|
9 7PZ 0.08550 0.08550 0.00000 0.08550
|
|
10 8PX 0.42888 0.21444 0.21444 0.00000
|
|
11 8PY 0.42888 0.21444 0.21444 0.00000
|
|
12 8PZ 0.22717 0.22717 0.00000 0.22717
|
|
13 9PX 0.69043 0.34521 0.34521 0.00000
|
|
14 9PY 0.69043 0.34521 0.34521 0.00000
|
|
15 9PZ 0.36254 0.36254 0.00000 0.36254
|
|
16 10PX 0.56367 0.28183 0.28183 0.00000
|
|
17 10PY 0.56367 0.28183 0.28183 0.00000
|
|
18 10PZ 0.27064 0.27064 0.00000 0.27064
|
|
19 11PX 0.15434 0.07717 0.07717 0.00000
|
|
20 11PY 0.15434 0.07717 0.07717 0.00000
|
|
21 11PZ 0.05404 0.05404 0.00000 0.05404
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00002 0.00001 0.00001 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00001 0.00001 0.00000 0.00001
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00003 0.00003 0.00000 0.00003
|
|
50 17F+1 0.00001 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00001 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00006 0.00006 0.00000 0.00006
|
|
57 18F+1 0.00002 0.00001 0.00001 0.00000
|
|
58 18F-1 0.00002 0.00001 0.00001 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 F 9.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 F 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 F 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 10.2369
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.8897 YY= -4.8897 ZZ= -3.9896
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.3000 YY= -0.3000 ZZ= 0.6001
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -3.0370 YYYY= -3.0370 ZZZZ= -2.0731 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -1.0123 XXZZ= -0.8518 YYZZ= -0.8518
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-2.386655125753D+02 KE= 9.941129368962D+01
|
|
Symmetry AG KE= 8.270749106609D+01
|
|
Symmetry B1G KE= 5.369327310738D-54
|
|
Symmetry B2G KE= 3.779214642070D-37
|
|
Symmetry B3G KE= 3.779214642066D-37
|
|
Symmetry AU KE= 1.702890239384D-36
|
|
Symmetry B1U KE= 3.476449490191D+00
|
|
Symmetry B2U KE= 6.613676566667D+00
|
|
Symmetry B3U KE= 6.613676566667D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -26.404780 37.261105
|
|
2 (A1G)--O -1.663132 4.092641
|
|
3 O -0.834146 3.306838
|
|
4 O -0.728738 3.306838
|
|
5 O -0.728738 3.476449
|
|
6 V 0.404349 0.825140
|
|
7 V 0.426719 0.919294
|
|
8 V 0.426719 0.919294
|
|
9 (T2G)--V 0.573854 1.605038
|
|
10 (T2G)--V 1.228339 1.508883
|
|
11 (T2G)--V 1.238939 1.508565
|
|
12 (T2G)--V 1.238939 1.508565
|
|
13 (T2G)--V 1.267512 1.508246
|
|
14 (T2G)--V 1.267512 1.508246
|
|
15 V 1.789126 3.647743
|
|
16 V 1.845062 3.737122
|
|
17 V 1.845062 3.737122
|
|
18 V 3.097877 3.370259
|
|
19 V 3.103600 3.370417
|
|
20 V 3.103600 3.370417
|
|
21 V 3.120873 3.370291
|
|
22 (A2U)--V 3.120873 3.370291
|
|
23 V 3.149442 3.369865
|
|
24 V 3.149442 3.369865
|
|
25 V 3.244800 7.164716
|
|
26 V 3.804518 5.039742
|
|
27 V 3.825506 5.039944
|
|
28 V 3.825506 5.039944
|
|
29 V 3.884063 5.040597
|
|
30 V 3.884063 5.040597
|
|
31 (T1U)--V 5.734314 10.236103
|
|
32 (T1U)--V 5.817631 10.243817
|
|
33 (T1U)--V 5.817631 10.243817
|
|
34 V 7.531154 8.057685
|
|
35 V 7.535926 8.057686
|
|
36 V 7.535926 8.057686
|
|
37 V 7.550234 8.057678
|
|
38 V 7.550234 8.057678
|
|
39 V 7.574053 8.057630
|
|
40 V 7.574053 8.057630
|
|
41 V 7.607351 8.057490
|
|
42 V 7.607351 8.057490
|
|
43 V 9.235406 10.599604
|
|
44 V 9.245952 10.599862
|
|
45 V 9.245952 10.599862
|
|
46 V 9.277608 10.600022
|
|
47 (A2U)--V 9.277608 10.600022
|
|
48 V 9.329898 10.600051
|
|
49 V 9.329898 10.600051
|
|
50 (EG)--V 10.465343 13.742792
|
|
51 (T2G)--V 10.490127 13.743580
|
|
52 (T2G)--V 10.490127 13.743580
|
|
53 (T2G)--V 10.563290 13.744929
|
|
54 (EG)--V 10.563290 13.744929
|
|
55 (A1G)--V 12.453564 25.618245
|
|
56 V 18.226046 19.467185
|
|
57 V 18.230208 19.467216
|
|
58 V 18.230208 19.467216
|
|
59 V 18.242689 19.467301
|
|
60 (EU)--V 18.242689 19.467301
|
|
61 V 18.263483 19.467412
|
|
62 V 18.263483 19.467412
|
|
63 (EU)--V 18.292576 19.467500
|
|
64 V 18.292576 19.467500
|
|
65 V 18.329955 19.467500
|
|
66 V 18.329955 19.467500
|
|
67 (T1U)--V 19.031542 34.316844
|
|
68 (T1U)--V 19.111298 34.294605
|
|
69 (T1U)--V 19.111298 34.294605
|
|
70 (T2G)--V 23.605728 26.392295
|
|
71 V 23.612879 26.392332
|
|
72 V 23.612879 26.392332
|
|
73 (T2G)--V 23.634315 26.392435
|
|
74 V 23.634315 26.392435
|
|
75 V 23.669988 26.392579
|
|
76 V 23.669988 26.392579
|
|
77 V 23.719830 26.392719
|
|
78 (T2G)--V 23.719830 26.392719
|
|
79 V 25.127817 29.895202
|
|
80 V 25.139868 29.895356
|
|
81 V 25.139868 29.895356
|
|
82 V 25.175994 29.895632
|
|
83 (A2U)--V 25.175994 29.895632
|
|
84 V 25.236021 29.895918
|
|
85 V 25.236021 29.895918
|
|
86 (EG)--V 28.500043 37.286706
|
|
87 (T2G)--V 28.522922 37.286276
|
|
88 (T2G)--V 28.522922 37.286276
|
|
89 (EG)--V 28.591510 37.284498
|
|
90 (T2G)--V 28.591510 37.284498
|
|
91 (A1G)--V 76.029976 162.369341
|
|
Total kinetic energy from orbitals= 1.028877431798D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -3.151362 -3.151362 6.302724
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -3.1514 -1582.695 -564.745 -527.930 1.0000 0.0000 0.0000
|
|
1 F(19) Bbb -3.1514 -1582.695 -564.745 -527.930 0.0000 1.0000 0.0000
|
|
Bcc 6.3027 3165.389 1129.490 1055.860 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 15.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC1\CC-pV5Z\F1(2)\LOOS\01-Apr-2019\0
|
|
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint\\G2\\0
|
|
,2\F\\Version=ES64L-G09RevD.01\HF=-99.4111705\MP2=-99.684796\MP3=-99.6
|
|
934384\PUHF=-99.4111705\PMP2-0=-99.684796\MP4SDQ=-99.6934823\CCSD=-99.
|
|
6935953\CCSD(T)=-99.6989571\RMSD=2.467e-09\PG=OH [O(F1)]\\@
|
|
|
|
|
|
MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT.
|
|
|
|
-- BAKER'S LAW
|
|
Job cpu time: 0 days 4 hours 9 minutes 37.8 seconds.
|
|
File lengths (MBytes): RWF= 136 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 15:29:07 2019.
|