4724 lines
308 KiB
Plaintext
4724 lines
308 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Be.inp
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Output=Be.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35658.inp" -scrdir="/mnt/beegfs/tmpdir/44026/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35659.
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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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9-Apr-2019
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******************************************
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN 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=7,11=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 Tue Apr 9 11:13:30 2019, MaxMem= 0 cpu: 0.0
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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 = 1
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Be
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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= 9
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AtmWgt= 9.0121825
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 5.2880000
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NMagM= -1.1779000
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AtZNuc= 4.0000000
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Leave Link 101 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Be
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Framework group OH[O(Be)]
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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 4 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 9 1.00
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Exponent= 1.4630000000D+04 Coefficients= 9.2000000000D-05
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Exponent= 2.1910000000D+03 Coefficients= 7.1300000000D-04
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Exponent= 4.9820000000D+02 Coefficients= 3.7350000000D-03
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Exponent= 1.4090000000D+02 Coefficients= 1.5468000000D-02
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Exponent= 4.5860000000D+01 Coefficients= 5.2874000000D-02
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Exponent= 1.6470000000D+01 Coefficients= 1.4569400000D-01
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Exponent= 6.3190000000D+00 Coefficients= 3.0268100000D-01
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Exponent= 2.5350000000D+00 Coefficients= 4.0493600000D-01
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Exponent= 1.0350000000D+00 Coefficients= 2.2238700000D-01
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S 9 1.00
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Exponent= 1.4630000000D+04 Coefficients= -1.7000000000D-05
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Exponent= 2.1910000000D+03 Coefficients= -1.3000000000D-04
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Exponent= 4.9820000000D+02 Coefficients= -6.7900000000D-04
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Exponent= 1.4090000000D+02 Coefficients= -2.8570000000D-03
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Exponent= 4.5860000000D+01 Coefficients= -9.8130000000D-03
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Exponent= 1.6470000000D+01 Coefficients= -2.8609000000D-02
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Exponent= 6.3190000000D+00 Coefficients= -6.3760000000D-02
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Exponent= 2.5350000000D+00 Coefficients= -1.1723100000D-01
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Exponent= 1.0350000000D+00 Coefficients= -1.2120200000D-01
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S 1 1.00
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Exponent= 2.5280000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.0520000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.2610000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.1726000000D+01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 7.8660000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.8480000000D+00 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 1.4030000000D+01 Coefficients= 4.0990000000D-03
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Exponent= 3.1680000000D+00 Coefficients= 2.5626000000D-02
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Exponent= 9.0240000000D-01 Coefficients= 1.0376800000D-01
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P 1 1.00
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Exponent= 3.0360000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.1300000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 4.2860000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.0898000000D+01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.0365000000D+01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.4770000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.0720000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 4.4100000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.8110000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 3.0390000000D+01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 6.0920000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 4.8100000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 2.5500000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.2482000000D+01 Coefficients= 1.0000000000D+00
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G 1 1.00
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Exponent= 4.1500000000D-01 Coefficients= 1.0000000000D+00
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****
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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 Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.1463000000D+05 0.1327516170D-03
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0.2191000000D+04 0.1035835056D-02
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0.4982000000D+03 0.5434143175D-02
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0.1409000000D+03 0.2232446363D-01
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0.4586000000D+02 0.7612320048D-01
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0.1647000000D+02 0.2034707062D+00
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0.6319000000D+01 0.4053901546D+00
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0.2535000000D+01 0.4144369862D+00
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Atom Be1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1409000000D+03 -0.3522177829D-03
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0.4586000000D+02 -0.1571478792D-02
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0.1647000000D+02 -0.1660997957D-01
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0.6319000000D+01 -0.6834562510D-01
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0.2535000000D+01 -0.3412886698D+00
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0.1035000000D+01 -0.6320379960D+00
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Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2528000000D+00 0.1000000000D+01
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Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1052000000D+00 0.1000000000D+01
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Atom Be1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.4261000000D-01 0.1000000000D+01
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Atom Be1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.2172600000D+02 0.1000000000D+01
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Atom Be1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.7866000000D+01 0.1000000000D+01
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Atom Be1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000
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0.2848000000D+01 0.1000000000D+01
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Atom Be1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.1403000000D+02 0.3343303856D-01
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0.3168000000D+01 0.2090156248D+00
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0.9024000000D+00 0.8463721749D+00
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Atom Be1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.3036000000D+00 0.1000000000D+01
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Atom Be1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.1130000000D+00 0.1000000000D+01
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Atom Be1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000
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0.4286000000D-01 0.1000000000D+01
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Atom Be1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000
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0.3089800000D+02 0.1000000000D+01
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Atom Be1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1036500000D+02 0.1000000000D+01
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Atom Be1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000
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0.3477000000D+01 0.1000000000D+01
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Atom Be1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000
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0.1072000000D+01 0.1000000000D+01
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Atom Be1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000
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0.4410000000D+00 0.1000000000D+01
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Atom Be1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000
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0.1811000000D+00 0.1000000000D+01
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Atom Be1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000
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0.3039000000D+02 0.1000000000D+01
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Atom Be1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000
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0.6092000000D+01 0.1000000000D+01
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Atom Be1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000
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0.4810000000D+00 0.1000000000D+01
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Atom Be1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000
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0.2550000000D+00 0.1000000000D+01
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Atom Be1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000
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0.1248200000D+02 0.1000000000D+01
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Atom Be1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.4150000000D+00 0.1000000000D+01
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There are 29 symmetry adapted cartesian basis functions of AG symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 21 symmetry adapted basis functions of AG symmetry.
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There are 7 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 13 symmetry adapted basis functions of B2U symmetry.
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There are 13 symmetry adapted basis functions of B3U symmetry.
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84 basis functions, 122 primitive gaussians, 104 cartesian basis functions
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2 alpha electrons 2 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 Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.1
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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= 84 RedAO= T EigKep= 2.64D-03 NBF= 21 7 7 7 3 13 13 13
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NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 7 7 7 3 13 13 13
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Leave Link 302 at Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.2
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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 Tue Apr 9 11:13:30 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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= -14.5161095654096
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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)
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Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
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(T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
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(?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G)
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(EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (EG)
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(EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A)
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(?A) (?A) (A2U) (?A) (?A) (?A) (A1G) (T2G) (T2G)
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(EG) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G)
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(T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A)
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(?A) (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG) (A1G)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Tue Apr 9 11:13:31 2019, MaxMem= 33554432 cpu: 0.3
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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.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10978275.
|
|
IVT= 53512 IEndB= 53512 NGot= 33554432 MDV= 31846451
|
|
LenX= 31846451 LenY= 31835194
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -14.5668709324474
|
|
DIIS: error= 5.84D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -14.5668709324474 IErMin= 1 ErrMin= 5.84D-02
|
|
ErrMax= 5.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02
|
|
IDIUse=3 WtCom= 4.16D-01 WtEn= 5.84D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.374 Goal= None Shift= 0.000
|
|
GapD= 0.374 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=8.18D-04 MaxDP=3.41D-02 OVMax= 1.94D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -14.5697722835701 Delta-E= -0.002901351123 Rises=F Damp=T
|
|
DIIS: error= 3.05D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -14.5697722835701 IErMin= 2 ErrMin= 3.05D-02
|
|
ErrMax= 3.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-03 BMatP= 2.19D-02
|
|
IDIUse=3 WtCom= 6.95D-01 WtEn= 3.05D-01
|
|
Coeff-Com: -0.113D+01 0.213D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.788D+00 0.179D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=5.81D-04 MaxDP=3.00D-02 DE=-2.90D-03 OVMax= 4.19D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -14.5729625293987 Delta-E= -0.003190245829 Rises=F Damp=F
|
|
DIIS: error= 7.97D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -14.5729625293987 IErMin= 3 ErrMin= 7.97D-04
|
|
ErrMax= 7.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-06 BMatP= 6.21D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.97D-03
|
|
Coeff-Com: 0.299D+00-0.590D+00 0.129D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.297D+00-0.586D+00 0.129D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=1.05D-04 MaxDP=7.11D-03 DE=-3.19D-03 OVMax= 2.12D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -14.5729679945619 Delta-E= -0.000005465163 Rises=F Damp=F
|
|
DIIS: error= 4.14D-05 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -14.5729679945619 IErMin= 4 ErrMin= 4.14D-05
|
|
ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 5.45D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.907D-01 0.180D+00-0.422D+00 0.133D+01
|
|
Coeff: -0.907D-01 0.180D+00-0.422D+00 0.133D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=2.10D-05 MaxDP=1.43D-03 DE=-5.47D-06 OVMax= 4.15D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.5729681175318 Delta-E= -0.000000122970 Rises=F Damp=F
|
|
DIIS: error= 2.83D-06 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.5729681175318 IErMin= 5 ErrMin= 2.83D-06
|
|
ErrMax= 2.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-11 BMatP= 2.08D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01
|
|
Coeff: 0.513D-02-0.102D-01 0.241D-01-0.130D+00 0.111D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=1.26D-06 MaxDP=8.49D-05 DE=-1.23D-07 OVMax= 2.72D-05
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.5729681180063 Delta-E= -0.000000000475 Rises=F Damp=F
|
|
DIIS: error= 1.21D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.5729681180063 IErMin= 6 ErrMin= 1.21D-07
|
|
ErrMax= 1.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-13 BMatP= 7.77D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01
|
|
Coeff: -0.532D-03 0.106D-02-0.251D-02 0.159D-01-0.169D+00 0.115D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=1.55D-08 MaxDP=5.22D-07 DE=-4.75D-10 OVMax= 7.11D-07
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.5729681180068 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 8.13D-09 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.5729681180068 IErMin= 7 ErrMin= 8.13D-09
|
|
ErrMax= 8.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.08D-16 BMatP= 1.51D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: 0.245D-04-0.485D-04 0.110D-03-0.852D-03 0.110D-01-0.125D+00
|
|
Coeff: 0.111D+01
|
|
Gap= 0.354 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-09 MaxDP=5.54D-08 DE=-5.03D-13 OVMax= 3.46D-08
|
|
|
|
SCF Done: E(ROHF) = -14.5729681180 A.U. after 7 cycles
|
|
NFock= 7 Conv=0.13D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.457292927045D+01 PE=-3.363506674683D+01 EE= 4.489169358369D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:13:33 2019, MaxMem= 33554432 cpu: 2.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 84
|
|
NBasis= 84 NAE= 2 NBE= 2 NFC= 0 NFV= 0
|
|
NROrb= 84 NOA= 2 NOB= 2 NVA= 82 NVB= 82
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.26850311D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.26850311D+02
|
|
|
|
Singles contribution to E2= -0.1916567687D-18
|
|
Leave Link 801 at Tue Apr 9 11:13:35 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 2 LenV= 33118606
|
|
LASXX= 75964 LTotXX= 75964 LenRXX= 75964
|
|
LTotAB= 80466 MaxLAS= 917280 LenRXY= 917280
|
|
NonZer= 973728 LenScr= 2162688 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3155932
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 2.
|
|
(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= 2 LenV= 33118606
|
|
LASXX= 75964 LTotXX= 75964 LenRXX= 75964
|
|
LTotAB= 76133 MaxLAS= 917280 LenRXY= 917280
|
|
NonZer= 973728 LenScr= 2162688 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3155932
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.7172606148D-04 E2= -0.7075202845D-03
|
|
alpha-beta T2 = 0.3051812353D-01 E2= -0.7192880209D-01
|
|
beta-beta T2 = 0.7172606148D-04 E2= -0.7075202845D-03
|
|
ANorm= 0.1015215039D+01
|
|
E2 = -0.7334384266D-01 EUMP2 = -0.14646311960665D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14572968118D+02 E(PMP2)= -0.14646311961D+02
|
|
Leave Link 804 at Tue Apr 9 11:13:39 2019, MaxMem= 33554432 cpu: 4.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=10901352.
|
|
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= 3570 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= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
MP4(R+Q)= 0.11621317D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.3184320D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0722762104
|
|
E3= -0.10537915D-01 EROMP3= -0.14656849875D+02
|
|
E4(SDQ)= -0.42063365D-02 ROMP4(SDQ)= -0.14661056212D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.72260440E-01 E(Corr)= -14.645228558
|
|
NORM(A)= 0.10141436D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.8240316D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0733034730
|
|
DE(Corr)= -0.82488474E-01 E(CORR)= -14.655456592 Delta=-1.02D-02
|
|
NORM(A)= 0.10151382D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.4560352D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0772903702
|
|
DE(Corr)= -0.82943389E-01 E(CORR)= -14.655911507 Delta=-4.55D-04
|
|
NORM(A)= 0.10201833D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 5.9363794D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1921671126
|
|
DE(Corr)= -0.84860704E-01 E(CORR)= -14.657828822 Delta=-1.92D-03
|
|
NORM(A)= 0.15415118D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 5.1429104D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1140353058
|
|
DE(Corr)= -0.12929217 E(CORR)= -14.702260288 Delta=-4.44D-02
|
|
NORM(A)= 0.11134924D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 9.4252903D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0904501323
|
|
DE(Corr)= -0.10160676 E(CORR)= -14.674574883 Delta= 2.77D-02
|
|
NORM(A)= 0.10445574D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 7.0412109D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0911444972
|
|
DE(Corr)= -0.91200107E-01 E(CORR)= -14.664168225 Delta= 1.04D-02
|
|
NORM(A)= 0.10464650D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.8608682D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0921476732
|
|
DE(Corr)= -0.91553024E-01 E(CORR)= -14.664521142 Delta=-3.53D-04
|
|
NORM(A)= 0.10493250D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 8.2534454D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0920429647
|
|
DE(Corr)= -0.92061969E-01 E(CORR)= -14.665030087 Delta=-5.09D-04
|
|
NORM(A)= 0.10490178D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 3.2734910D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0919718044
|
|
DE(Corr)= -0.92007785E-01 E(CORR)= -14.664975903 Delta= 5.42D-05
|
|
NORM(A)= 0.10488138D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 4.4361891D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0919723257
|
|
DE(Corr)= -0.91972008E-01 E(CORR)= -14.664940126 Delta= 3.58D-05
|
|
NORM(A)= 0.10488154D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 9.6748536D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0919721973
|
|
DE(Corr)= -0.91972255E-01 E(CORR)= -14.664940373 Delta=-2.47D-07
|
|
NORM(A)= 0.10488151D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 4 NAA= 1 NBB= 1.
|
|
Norm of the A-vectors is 1.4284153D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0919721930
|
|
DE(Corr)= -0.91972196E-01 E(CORR)= -14.664940314 Delta= 5.86D-08
|
|
NORM(A)= 0.10488151D+01
|
|
CI/CC converged in 13 iterations to DelEn= 5.86D-08 Conv= 1.00D-07 ErrA1= 1.43D-07 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 2 2 4 4 -0.112339D+00
|
|
ABAB 2 2 5 5 -0.112339D+00
|
|
ABAB 2 2 3 3 -0.112339D+00
|
|
Largest amplitude= 1.12D-01
|
|
Time for triples= 10.55 seconds.
|
|
T4(CCSD)= -0.60694665D-03
|
|
T5(CCSD)= 0.14858522D-04
|
|
CCSD(T)= -0.14665532402D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 14.6
|
|
(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)
|
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G)
|
|
(?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G)
|
|
(T2G) (T2G) (EG) (?B) (T2G) (?B) (?B) (?B) (?B)
|
|
(?B) (T2G) (T2G) (T1U) (T1U) (T1U) (?A) (A2U)
|
|
(?A) (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G)
|
|
(T2G) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (T2G)
|
|
(EG) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (?A)
|
|
(A2U) (?A) (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U)
|
|
(EG) (T2G) (T2G) (EG) (T2G) (A1G)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -4.73264 -0.30926
|
|
Alpha virt. eigenvalues -- 0.04491 0.04491 0.04491 0.13179 0.20076
|
|
Alpha virt. eigenvalues -- 0.20076 0.20076 0.48032 0.48032 0.48032
|
|
Alpha virt. eigenvalues -- 0.48032 0.48032 0.68681 0.68681 0.68681
|
|
Alpha virt. eigenvalues -- 0.70766 0.94815 0.94815 0.94815 0.94815
|
|
Alpha virt. eigenvalues -- 0.94815 0.94815 0.94815 1.54167 1.54167
|
|
Alpha virt. eigenvalues -- 1.54167 1.54167 1.54167 2.13141 2.13141
|
|
Alpha virt. eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141
|
|
Alpha virt. eigenvalues -- 2.13141 2.13141 2.16666 2.16666 2.16666
|
|
Alpha virt. eigenvalues -- 2.53639 2.53639 2.53639 2.53639 2.53639
|
|
Alpha virt. eigenvalues -- 2.53639 2.53639 3.42710 4.24378 4.24378
|
|
Alpha virt. eigenvalues -- 4.24378 4.24378 4.24378 7.97041 7.97041
|
|
Alpha virt. eigenvalues -- 7.97041 13.96947 19.32466 19.32466 19.32466
|
|
Alpha virt. eigenvalues -- 19.32466 19.32466 28.68356 28.68356 28.68356
|
|
Alpha virt. eigenvalues -- 48.98111 51.01977 51.01977 51.01977 51.01977
|
|
Alpha virt. eigenvalues -- 51.01977 51.01977 51.01977 97.39457 97.39457
|
|
Alpha virt. eigenvalues -- 97.39457 103.64870 103.64870 103.64870 103.64870
|
|
Alpha virt. eigenvalues -- 103.64870 207.61043
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -4.73264 -0.30926 0.04491 0.04491 0.04491
|
|
1 1 Be 1S 0.68734 -0.12508 0.00000 0.00000 0.00000
|
|
2 2S -0.35184 0.19199 0.00000 0.00000 0.00000
|
|
3 3S 0.01292 0.25338 0.00000 0.00000 0.00000
|
|
4 4S -0.00466 0.58169 0.00000 0.00000 0.00000
|
|
5 5S 0.00123 0.29201 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
7 7S -0.00001 -0.00004 0.00000 0.00000 0.00000
|
|
8 8S 0.00001 0.00029 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.04550 0.00000
|
|
10 9PY 0.00000 0.00000 0.04550 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.04550
|
|
12 10PX 0.00000 0.00000 0.00000 0.20029 0.00000
|
|
13 10PY 0.00000 0.00000 0.20029 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.20029
|
|
15 11PX 0.00000 0.00000 0.00000 0.03484 0.00000
|
|
16 11PY 0.00000 0.00000 0.03484 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.03484
|
|
18 12PX 0.00000 0.00000 0.00000 0.86963 0.00000
|
|
19 12PY 0.00000 0.00000 0.86963 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.86963
|
|
21 13PX 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
22 13PY 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
24 14PX 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
25 14PY 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00037
|
|
27 15PX 0.00000 0.00000 0.00000 0.00561 0.00000
|
|
28 15PY 0.00000 0.00000 0.00561 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00561
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
|
|
Eigenvalues -- 0.13179 0.20076 0.20076 0.20076 0.48032
|
|
1 1 Be 1S -0.06490 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.04072 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.44120 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.39642 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.21229 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.00524 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00415 0.00000 0.00000 0.00000 0.00000
|
|
8 8S -0.09162 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.16517 0.00000
|
|
10 9PY 0.00000 0.00000 0.16517 0.00000 0.00000
|
|
11 9PZ 0.00000 0.16517 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 -0.00994 0.00000
|
|
13 10PY 0.00000 0.00000 -0.00994 0.00000 0.00000
|
|
14 10PZ 0.00000 -0.00994 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 1.40965 0.00000
|
|
16 11PY 0.00000 0.00000 1.40965 0.00000 0.00000
|
|
17 11PZ 0.00000 1.40965 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 -1.27692 0.00000
|
|
19 12PY 0.00000 0.00000 -1.27692 0.00000 0.00000
|
|
20 12PZ 0.00000 -1.27692 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 -0.00076 0.00000
|
|
22 13PY 0.00000 0.00000 -0.00076 0.00000 0.00000
|
|
23 13PZ 0.00000 -0.00076 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00081 0.00000
|
|
25 14PY 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00081 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 -0.02081 0.00000
|
|
28 15PY 0.00000 0.00000 -0.02081 0.00000 0.00000
|
|
29 15PZ 0.00000 -0.02081 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.08959
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00261
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 -0.29241
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00852
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 1.17120
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.03414
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 -0.00315
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2G)--V (T2G)--V (EG)--V (T2G)--V (T1U)--V
|
|
Eigenvalues -- 0.48032 0.48032 0.48032 0.48032 0.68681
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 -0.02676
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 -1.61782
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 2.01834
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 -0.82023
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 -0.00337
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00425
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 -0.06662
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
31 16D+1 0.00000 0.08962 0.00000 0.00000 0.00000
|
|
32 16D-1 0.08962 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.08959 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.08962 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00852 0.00000 0.00000
|
|
36 17D+1 0.00000 -0.29253 0.00000 0.00000 0.00000
|
|
37 17D-1 -0.29253 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 -0.29241 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 -0.29253 0.00000
|
|
40 18D 0 0.00000 0.00000 -0.03414 0.00000 0.00000
|
|
41 18D+1 0.00000 1.17170 0.00000 0.00000 0.00000
|
|
42 18D-1 1.17170 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 1.17120 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 1.17170 0.00000
|
|
45 19D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00037 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00037 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
51 20D+1 0.00000 -0.00316 0.00000 0.00000 0.00000
|
|
52 20D-1 -0.00316 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 -0.00316 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(T1U)--V (T1U)--V (A1G)--V V (A2U)--V
|
|
Eigenvalues -- 0.68681 0.68681 0.70766 0.94815 0.94815
|
|
1 1 Be 1S 0.00000 0.00000 0.18013 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.97392 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -3.47057 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.08851 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.53650 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.02180 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.01247 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 -0.39487 0.00000 0.00000
|
|
9 9PX 0.00000 -0.02676 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ -0.02676 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 -1.61782 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ -1.61782 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 2.01834 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 2.01834 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 -0.82023 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ -0.82023 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 -0.00337 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ -0.00337 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00425 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00425 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 -0.06662 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ -0.06662 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 -0.39126 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 -0.39132
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00679 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 1.28504 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 1.28523
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 -0.02231 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.94815 0.94815 0.94815 0.94815 0.94815
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 -0.37272 0.00000 -0.11922 0.00000 0.00000
|
|
56 21F+1 0.00000 -0.39047 0.00000 0.00000 0.02577
|
|
57 21F-1 0.00000 0.00000 0.00000 -0.00679 0.00000
|
|
58 21F+2 0.11922 0.00000 -0.37272 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 -0.02577 0.00000 0.00000 -0.39047
|
|
61 21F-3 0.00000 0.00000 0.00000 -0.39126 0.00000
|
|
62 22F 0 1.22413 0.00000 0.39155 0.00000 0.00000
|
|
63 22F+1 0.00000 1.28244 0.00000 0.00000 -0.08463
|
|
64 22F-1 0.00000 0.00000 0.00000 0.02231 0.00000
|
|
65 22F+2 -0.39155 0.00000 1.22413 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.08463 0.00000 0.00000 1.28244
|
|
68 22F-3 0.00000 0.00000 0.00000 1.28504 0.00000
|
|
69 23F 0 0.00015 0.00000 0.00005 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00016 0.00000 0.00000 -0.00001
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 -0.00005 0.00000 0.00015 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00001 0.00000 0.00000 0.00016
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 1.54167 1.54167 1.54167 1.54167 1.54167
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 -0.04118 0.00000 0.00000 0.00000 -0.19998
|
|
31 16D+1 0.00000 0.00000 -0.20417 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 -0.20417 0.00000
|
|
33 16D+2 -0.19998 0.00000 0.00000 0.00000 0.04118
|
|
34 16D-2 0.00000 -0.20417 0.00000 0.00000 0.00000
|
|
35 17D 0 0.32543 0.00000 0.00000 0.00000 1.58018
|
|
36 17D+1 0.00000 0.00000 1.61334 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 1.61334 0.00000
|
|
38 17D+2 1.58018 0.00000 0.00000 0.00000 -0.32543
|
|
39 17D-2 0.00000 1.61334 0.00000 0.00000 0.00000
|
|
40 18D 0 -0.19131 0.00000 0.00000 0.00000 -0.92895
|
|
41 18D+1 0.00000 0.00000 -0.94844 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 -0.94844 0.00000
|
|
43 18D+2 -0.92895 0.00000 0.00000 0.00000 0.19131
|
|
44 18D-2 0.00000 -0.94844 0.00000 0.00000 0.00000
|
|
45 19D 0 -0.00022 0.00000 0.00000 0.00000 -0.00107
|
|
46 19D+1 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 -0.00109 0.00000
|
|
48 19D+2 -0.00107 0.00000 0.00000 0.00000 0.00022
|
|
49 19D-2 0.00000 -0.00109 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00323 0.00000 0.00000 0.00000 0.01567
|
|
51 20D+1 0.00000 0.00000 0.01600 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.01600 0.00000
|
|
53 20D+2 0.01567 0.00000 0.00000 0.00000 -0.00323
|
|
54 20D-2 0.00000 0.01600 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V (T2G)--V V V V
|
|
Eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.13141
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 -0.68087 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.46455
|
|
78 24G-1 0.91696 0.00000 0.00000 0.39897 0.00000
|
|
79 24G+2 0.00000 0.18210 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.67812 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.88555
|
|
82 24G-3 -0.39897 0.00000 0.00000 0.91696 0.00000
|
|
83 24G+4 0.00000 0.70941 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.73495 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V (T2G)--V (T2G)--V (T1U)--V
|
|
Eigenvalues -- 2.13141 2.13141 2.13141 2.13141 2.16666
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 -1.83190
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 2.00366
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 -1.25202
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.41921
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.01425
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00517
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.35878
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 -0.00524 0.73239 0.00000
|
|
77 24G+1 0.88555 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.96736 0.17621 0.00000
|
|
80 24G-2 0.00000 0.73495 0.00000 0.00000 0.00000
|
|
81 24G+3 -0.46455 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 -0.25335 0.65769 0.00000
|
|
84 24G-4 0.00000 -0.67812 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(T1U)--V (T1U)--V V (A2U)--V V
|
|
Eigenvalues -- 2.16666 2.16666 2.53639 2.53639 2.53639
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX -1.83190 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 -1.83190 0.00000 0.00000 0.00000
|
|
12 10PX 2.00366 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 2.00366 0.00000 0.00000 0.00000
|
|
15 11PX -1.25202 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 -1.25202 0.00000 0.00000 0.00000
|
|
18 12PX 0.41921 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.41921 0.00000 0.00000 0.00000
|
|
21 13PX 0.01425 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.01425 0.00000 0.00000 0.00000
|
|
24 14PX 0.00517 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00517 0.00000 0.00000 0.00000
|
|
27 15PX 0.35878 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.35878 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 1.46883
|
|
56 21F+1 0.00000 0.00000 1.62034 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.68575
|
|
59 21F-2 0.00000 0.00000 0.00000 1.62103 0.00000
|
|
60 21F+3 0.00000 0.00000 0.04699 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 -0.96281
|
|
63 22F+1 0.00000 0.00000 -1.06213 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 -0.44951
|
|
66 22F-2 0.00000 0.00000 0.00000 -1.06257 0.00000
|
|
67 22F+3 0.00000 0.00000 -0.03080 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00038
|
|
70 23F+1 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V (A1G)--V
|
|
Eigenvalues -- 2.53639 2.53639 2.53639 2.53639 3.42710
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.33213
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 4.81027
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.82782
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -2.06981
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.65751
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.15870
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.04957
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 3.33757
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 -0.68575 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 -0.04699 0.00000 0.00000
|
|
57 21F-1 1.62100 0.00000 0.00000 0.00928 0.00000
|
|
58 21F+2 0.00000 1.46883 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 1.62034 0.00000 0.00000
|
|
61 21F-3 -0.00928 0.00000 0.00000 1.62100 0.00000
|
|
62 22F 0 0.00000 0.44951 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.03080 0.00000 0.00000
|
|
64 22F-1 -1.06256 0.00000 0.00000 -0.00608 0.00000
|
|
65 22F+2 0.00000 -0.96281 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 -1.06213 0.00000 0.00000
|
|
68 22F-3 0.00608 0.00000 0.00000 -1.06256 0.00000
|
|
69 23F 0 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
71 23F-1 0.00042 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00038 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00042 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(EG)--V (T2G)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 4.24378 4.24378 4.24378 4.24378 4.24378
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 1.56566 0.00000 0.00000 0.00000 -0.32669
|
|
31 16D+1 0.00000 1.59938 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 1.59938 0.00000 0.00000
|
|
33 16D+2 0.32669 0.00000 0.00000 0.00000 1.56566
|
|
34 16D-2 0.00000 0.00000 0.00000 1.59938 0.00000
|
|
35 17D 0 -1.44199 0.00000 0.00000 0.00000 0.30088
|
|
36 17D+1 0.00000 -1.47305 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 -1.47305 0.00000 0.00000
|
|
38 17D+2 -0.30088 0.00000 0.00000 0.00000 -1.44199
|
|
39 17D-2 0.00000 0.00000 0.00000 -1.47305 0.00000
|
|
40 18D 0 0.53859 0.00000 0.00000 0.00000 -0.11238
|
|
41 18D+1 0.00000 0.55018 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.55018 0.00000 0.00000
|
|
43 18D+2 0.11238 0.00000 0.00000 0.00000 0.53859
|
|
44 18D-2 0.00000 0.00000 0.00000 0.55018 0.00000
|
|
45 19D 0 0.00321 0.00000 0.00000 0.00000 -0.00067
|
|
46 19D+1 0.00000 0.00328 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00328 0.00000 0.00000
|
|
48 19D+2 0.00067 0.00000 0.00000 0.00000 0.00321
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00328 0.00000
|
|
50 20D 0 -0.01715 0.00000 0.00000 0.00000 0.00358
|
|
51 20D+1 0.00000 -0.01752 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 -0.01752 0.00000 0.00000
|
|
53 20D+2 -0.00358 0.00000 0.00000 0.00000 -0.01715
|
|
54 20D-2 0.00000 0.00000 0.00000 -0.01752 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
|
|
Eigenvalues -- 7.97041 7.97041 7.97041 13.96947 19.32466
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 -1.35568 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 3.85769 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.35689 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.93283 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.29624 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.47097 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -1.80159 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 5.96997 0.00000
|
|
9 9PX 0.00000 0.00000 -1.70057 0.00000 0.00000
|
|
10 9PY -1.70057 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 -1.70057 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 1.02394 0.00000 0.00000
|
|
13 10PY 1.02394 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 1.02394 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 -0.55707 0.00000 0.00000
|
|
16 11PY -0.55707 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 -0.55707 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.18713 0.00000 0.00000
|
|
19 12PY 0.18713 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.18713 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.06588 0.00000 0.00000
|
|
22 13PY 0.06588 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.06588 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 -0.13029 0.00000 0.00000
|
|
25 14PY -0.13029 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 -0.13029 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 1.82233 0.00000 0.00000
|
|
28 15PY 1.82233 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 1.82233 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 -0.13163
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 -0.58567
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.09639
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.42889
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 -0.03570
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 -0.15883
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 -0.00943
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 -0.04195
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.24004
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 1.06804
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(T2G)--V (EG)--V (T2G)--V (T2G)--V (T1U)--V
|
|
Eigenvalues -- 19.32466 19.32466 19.32466 19.32466 28.68356
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.85938
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 -0.46798
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.25591
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 -0.08729
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 -0.16982
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 1.67237
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 -1.62312
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 -0.58567 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 -0.60028 0.00000
|
|
32 16D-1 0.00000 0.00000 -0.60028 0.00000 0.00000
|
|
33 16D+2 0.00000 0.13163 0.00000 0.00000 0.00000
|
|
34 16D-2 -0.60028 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.42889 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.43959 0.00000
|
|
37 17D-1 0.00000 0.00000 0.43959 0.00000 0.00000
|
|
38 17D+2 0.00000 -0.09639 0.00000 0.00000 0.00000
|
|
39 17D-2 0.43959 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 -0.15883 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 -0.16280 0.00000
|
|
42 18D-1 0.00000 0.00000 -0.16280 0.00000 0.00000
|
|
43 18D+2 0.00000 0.03570 0.00000 0.00000 0.00000
|
|
44 18D-2 -0.16280 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 -0.04195 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 -0.04299 0.00000
|
|
47 19D-1 0.00000 0.00000 -0.04299 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00943 0.00000 0.00000 0.00000
|
|
49 19D-2 -0.04299 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 1.06804 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 1.09468 0.00000
|
|
52 20D-1 0.00000 0.00000 1.09468 0.00000 0.00000
|
|
53 20D+2 0.00000 -0.24004 0.00000 0.00000 0.00000
|
|
54 20D-2 1.09468 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(T1U)--V (T1U)--V (A1G)--V V (A2U)--V
|
|
Eigenvalues -- 28.68356 28.68356 48.98111 51.01977 51.01977
|
|
1 1 Be 1S 0.00000 0.00000 -0.44617 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 2.05504 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.66868 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.46194 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.14792 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.53605 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -3.58597 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 3.75638 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.85938 0.00000 0.00000 0.00000
|
|
11 9PZ 0.85938 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 -0.46798 0.00000 0.00000 0.00000
|
|
14 10PZ -0.46798 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.25591 0.00000 0.00000 0.00000
|
|
17 11PZ 0.25591 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 -0.08729 0.00000 0.00000 0.00000
|
|
20 12PZ -0.08729 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 -0.16982 0.00000 0.00000 0.00000
|
|
23 13PZ -0.16982 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 1.67237 0.00000 0.00000 0.00000
|
|
26 14PZ 1.67237 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 -1.62312 0.00000 0.00000 0.00000
|
|
29 15PZ -1.62312 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 -0.00291 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 -0.02813 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 -0.02828
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00197 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.01902 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.01912
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.10293 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.99483 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 1.00014
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 51.01977 51.01977 51.01977 51.01977 51.01977
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 -0.02813 0.00000 0.00000
|
|
56 21F+1 0.00000 -0.02804 0.00000 0.00000 -0.00371
|
|
57 21F-1 -0.02817 0.00000 0.00000 0.00251 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00291 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00371 0.00000 0.00000 -0.02804
|
|
61 21F-3 -0.00251 0.00000 0.00000 -0.02817 0.00000
|
|
62 22F 0 0.00000 0.00000 0.01902 0.00000 0.00000
|
|
63 22F+1 0.00000 0.01896 0.00000 0.00000 0.00251
|
|
64 22F-1 0.01905 0.00000 0.00000 -0.00170 0.00000
|
|
65 22F+2 0.00000 0.00000 -0.00197 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 -0.00251 0.00000 0.00000 0.01896
|
|
68 22F-3 0.00170 0.00000 0.00000 0.01905 0.00000
|
|
69 23F 0 0.00000 0.00000 0.99483 0.00000 0.00000
|
|
70 23F+1 0.00000 0.99151 0.00000 0.00000 0.13113
|
|
71 23F-1 0.99619 0.00000 0.00000 -0.08881 0.00000
|
|
72 23F+2 0.00000 0.00000 -0.10293 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 -0.13113 0.00000 0.00000 0.99151
|
|
75 23F-3 0.08881 0.00000 0.00000 0.99619 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 97.39457 97.39457 97.39457 103.64870 103.64870
|
|
1 1 Be 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 -0.40586 0.00000 0.00000
|
|
10 9PY 0.00000 -0.40586 0.00000 0.00000 0.00000
|
|
11 9PZ -0.40586 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.22291 0.00000 0.00000
|
|
13 10PY 0.00000 0.22291 0.00000 0.00000 0.00000
|
|
14 10PZ 0.22291 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 -0.12340 0.00000 0.00000
|
|
16 11PY 0.00000 -0.12340 0.00000 0.00000 0.00000
|
|
17 11PZ -0.12340 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.04241 0.00000 0.00000
|
|
19 12PY 0.00000 0.04241 0.00000 0.00000 0.00000
|
|
20 12PZ 0.04241 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 1.56939 0.00000 0.00000
|
|
22 13PY 0.00000 1.56939 0.00000 0.00000 0.00000
|
|
23 13PZ 1.56939 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 -1.51420 0.00000 0.00000
|
|
25 14PY 0.00000 -1.51420 0.00000 0.00000 0.00000
|
|
26 14PZ -1.51420 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.85131 0.00000 0.00000
|
|
28 15PY 0.00000 0.85131 0.00000 0.00000 0.00000
|
|
29 15PZ 0.85131 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 -0.10618 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.11554 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.15692
|
|
35 17D 0 0.00000 0.00000 0.00000 0.07846 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 -0.08537 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 -0.11595
|
|
40 18D 0 0.00000 0.00000 0.00000 -0.02975 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.03237 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.04396
|
|
45 19D 0 0.00000 0.00000 0.00000 -0.72886 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.79310 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 1.07715
|
|
50 20D 0 0.00000 0.00000 0.00000 0.26300 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 -0.28618 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 -0.38867
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84
|
|
(T2G)--V (EG)--V (T2G)--V (A1G)--V
|
|
Eigenvalues -- 103.64870 103.64870 103.64870 207.61043
|
|
1 1 Be 1S 0.00000 0.00000 0.00000 26.85031
|
|
2 2S 0.00000 0.00000 0.00000 -0.26410
|
|
3 3S 0.00000 0.00000 0.00000 -0.22991
|
|
4 4S 0.00000 0.00000 0.00000 0.16988
|
|
5 5S 0.00000 0.00000 0.00000 -0.05583
|
|
6 6S 0.00000 0.00000 0.00000 -7.17560
|
|
7 7S 0.00000 0.00000 0.00000 -8.08867
|
|
8 8S 0.00000 0.00000 0.00000 -14.61526
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.11554 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.15692 0.00000
|
|
32 16D-1 0.15692 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.10618 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 -0.08537 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 -0.11595 0.00000
|
|
37 17D-1 -0.11595 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 -0.07846 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.03237 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.04396 0.00000
|
|
42 18D-1 0.04396 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.02975 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000
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45 19D 0 0.00000 0.79310 0.00000 0.00000
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46 19D+1 0.00000 0.00000 1.07715 0.00000
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47 19D-1 1.07715 0.00000 0.00000 0.00000
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48 19D+2 0.00000 0.72886 0.00000 0.00000
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49 19D-2 0.00000 0.00000 0.00000 0.00000
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50 20D 0 0.00000 -0.28618 0.00000 0.00000
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51 20D+1 0.00000 0.00000 -0.38867 0.00000
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52 20D-1 -0.38867 0.00000 0.00000 0.00000
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53 20D+2 0.00000 -0.26300 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000
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57 21F-1 0.00000 0.00000 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000
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Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 0.48807
|
|
2 2S -0.26584 0.16065
|
|
3 3S -0.02281 0.04410 0.06437
|
|
4 4S -0.07596 0.11332 0.14733 0.33839
|
|
5 5S -0.03568 0.05563 0.07401 0.16986 0.08527
|
|
6 6S -0.00001 0.00001 0.00002 0.00004 0.00002
|
|
7 7S 0.00000 0.00000 -0.00001 -0.00002 -0.00001
|
|
8 8S -0.00003 0.00005 0.00007 0.00017 0.00009
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
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25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
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28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
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|
6 6S 0.00000
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7 7S 0.00000 0.00000
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|
8 8S 0.00000 0.00000 0.00000
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|
9 9PX 0.00000 0.00000 0.00000 0.00000
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10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
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25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
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28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
11 9PZ 0.00000
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12 10PX 0.00000 0.00000
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13 10PY 0.00000 0.00000 0.00000
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14 10PZ 0.00000 0.00000 0.00000 0.00000
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15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
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25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
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28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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46 19D+1 0.00000
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47 19D-1 0.00000 0.00000
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48 19D+2 0.00000 0.00000 0.00000
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49 19D-2 0.00000 0.00000 0.00000 0.00000
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50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 20D+1 0.00000
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52 20D-1 0.00000 0.00000
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53 20D+2 0.00000 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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|
56 21F+1 0.00000
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57 21F-1 0.00000 0.00000
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58 21F+2 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000
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60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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|
61 21F-3 0.00000
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62 22F 0 0.00000 0.00000
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63 22F+1 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000
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65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
|
|
66 22F-2 0.00000
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67 22F+3 0.00000 0.00000
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68 22F-3 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 72 73 74 75
|
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71 23F-1 0.00000
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72 23F+2 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000
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74 23F+3 0.00000 0.00000 0.00000 0.00000
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75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
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|
76 24G 0 0.00000
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77 24G+1 0.00000 0.00000
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78 24G-1 0.00000 0.00000 0.00000
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79 24G+2 0.00000 0.00000 0.00000 0.00000
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80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84
|
|
81 24G+3 0.00000
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82 24G-3 0.00000 0.00000
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83 24G+4 0.00000 0.00000 0.00000
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|
84 24G-4 0.00000 0.00000 0.00000 0.00000
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|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 0.48807
|
|
2 2S -0.26584 0.16065
|
|
3 3S -0.02281 0.04410 0.06437
|
|
4 4S -0.07596 0.11332 0.14733 0.33839
|
|
5 5S -0.03568 0.05563 0.07401 0.16986 0.08527
|
|
6 6S -0.00001 0.00001 0.00002 0.00004 0.00002
|
|
7 7S 0.00000 0.00000 -0.00001 -0.00002 -0.00001
|
|
8 8S -0.00003 0.00005 0.00007 0.00017 0.00009
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 23F-1 0.00000
|
|
72 23F+2 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 24G 0 0.00000
|
|
77 24G+1 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84
|
|
81 24G+3 0.00000
|
|
82 24G-3 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Be 1S 0.97615
|
|
2 2S 0.43381 0.32130
|
|
3 3S -0.01398 -0.05419 0.12874
|
|
4 4S -0.02563 -0.08423 0.25623 0.67677
|
|
5 5S -0.00628 -0.02256 0.08718 0.29292 0.17055
|
|
6 6S -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
7 7S -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
8 8S -0.00005 -0.00010 0.00006 0.00008 0.00002
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 9PZ 0.00000
|
|
12 10PX 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
48 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 11PY 0.00000
|
|
17 11PZ 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000
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|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
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25 14PY 0.00000 0.00000 0.00000 0.00000 0.00000
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26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
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28 15PY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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31 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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32 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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36 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 19D+1 0.00000
|
|
47 19D-1 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 20D+1 0.00000
|
|
52 20D-1 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 21F+1 0.00000
|
|
57 21F-1 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 21F-3 0.00000
|
|
62 22F 0 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 22F-2 0.00000
|
|
67 22F+3 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 23F-1 0.00000
|
|
72 23F+2 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 24G 0 0.00000
|
|
77 24G+1 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84
|
|
81 24G+3 0.00000
|
|
82 24G-3 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Be 1S 1.36400 0.68200 0.68200 0.00000
|
|
2 2S 0.59402 0.29701 0.29701 0.00000
|
|
3 3S 0.40403 0.20202 0.20202 0.00000
|
|
4 4S 1.11614 0.55807 0.55807 0.00000
|
|
5 5S 0.52183 0.26091 0.26091 0.00000
|
|
6 6S -0.00002 -0.00001 -0.00001 0.00000
|
|
7 7S -0.00001 -0.00001 -0.00001 0.00000
|
|
8 8S 0.00001 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 0.00000 0.00000
|
|
30 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
33 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000
|
|
38 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000
|
|
43 18D+2 0.00000 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000
|
|
53 20D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 20D-2 0.00000 0.00000 0.00000 0.00000
|
|
55 21F 0 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Be 4.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Be 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Be 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 17.3137
|
|
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= -7.7625 YY= -7.7625 ZZ= -7.7625
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
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= -20.3323 YYYY= -20.3323 ZZZZ= -20.3323 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -6.7774 XXZZ= -6.7774 YYZZ= -6.7774
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.363506681045D+01 KE= 1.457292927045D+01
|
|
Symmetry AG KE= 1.457292927045D+01
|
|
Symmetry B1G KE= 1.211701447036D-59
|
|
Symmetry B2G KE= 1.481635623624D-59
|
|
Symmetry B3G KE= 8.706861011217D-60
|
|
Symmetry AU KE= 0.000000000000D+00
|
|
Symmetry B1U KE= 0.000000000000D+00
|
|
Symmetry B2U KE= 0.000000000000D+00
|
|
Symmetry B3U KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -4.732639 6.785347
|
|
2 (A1G)--O -0.309260 0.501117
|
|
3 (T1U)--V 0.044910 0.170827
|
|
4 (T1U)--V 0.044910 0.170827
|
|
5 (T1U)--V 0.044910 0.170827
|
|
6 (A1G)--V 0.131788 0.283653
|
|
7 (T1U)--V 0.200760 0.418695
|
|
8 (T1U)--V 0.200760 0.418695
|
|
9 (T1U)--V 0.200760 0.418695
|
|
10 (EG)--V 0.480316 0.575751
|
|
11 (T2G)--V 0.480316 0.575751
|
|
12 (T2G)--V 0.480316 0.575751
|
|
13 (EG)--V 0.480316 0.575751
|
|
14 (T2G)--V 0.480316 0.575751
|
|
15 (T1U)--V 0.686806 1.148148
|
|
16 (T1U)--V 0.686806 1.148148
|
|
17 (T1U)--V 0.686806 1.148148
|
|
18 (A1G)--V 0.707662 1.446813
|
|
19 V 0.948150 1.019602
|
|
20 (A2U)--V 0.948150 1.019602
|
|
21 V 0.948150 1.019602
|
|
22 V 0.948150 1.019602
|
|
23 V 0.948150 1.019602
|
|
24 V 0.948150 1.019602
|
|
25 V 0.948150 1.019602
|
|
26 (EG)--V 1.541669 1.874096
|
|
27 (T2G)--V 1.541669 1.874096
|
|
28 (T2G)--V 1.541669 1.874096
|
|
29 (T2G)--V 1.541669 1.874096
|
|
30 (EG)--V 1.541669 1.874096
|
|
31 V 2.131409 2.282500
|
|
32 (T2G)--V 2.131409 2.282500
|
|
33 V 2.131409 2.282500
|
|
34 V 2.131409 2.282500
|
|
35 V 2.131409 2.282500
|
|
36 V 2.131409 2.282500
|
|
37 V 2.131409 2.282500
|
|
38 (T2G)--V 2.131409 2.282500
|
|
39 (T2G)--V 2.131409 2.282500
|
|
40 (T1U)--V 2.166657 3.358486
|
|
41 (T1U)--V 2.166657 3.358486
|
|
42 (T1U)--V 2.166657 3.358486
|
|
43 V 2.536389 2.848575
|
|
44 (A2U)--V 2.536389 2.848575
|
|
45 V 2.536389 2.848575
|
|
46 V 2.536389 2.848575
|
|
47 V 2.536389 2.848575
|
|
48 V 2.536389 2.848575
|
|
49 V 2.536389 2.848575
|
|
50 (A1G)--V 3.427100 6.581052
|
|
51 (EG)--V 4.243776 5.188638
|
|
52 (T2G)--V 4.243776 5.188638
|
|
53 (T2G)--V 4.243776 5.188638
|
|
54 (T2G)--V 4.243776 5.188638
|
|
55 (EG)--V 4.243776 5.188638
|
|
56 (T1U)--V 7.970412 11.142872
|
|
57 (T1U)--V 7.970412 11.142872
|
|
58 (T1U)--V 7.970412 11.142872
|
|
59 (A1G)--V 13.969472 22.092641
|
|
60 (EG)--V 19.324664 23.035729
|
|
61 (T2G)--V 19.324664 23.035729
|
|
62 (EG)--V 19.324664 23.035729
|
|
63 (T2G)--V 19.324664 23.035729
|
|
64 (T2G)--V 19.324664 23.035729
|
|
65 (T1U)--V 28.683563 35.652481
|
|
66 (T1U)--V 28.683563 35.652481
|
|
67 (T1U)--V 28.683563 35.652481
|
|
68 (A1G)--V 48.981111 66.504891
|
|
69 V 51.019767 56.183225
|
|
70 (A2U)--V 51.019767 56.183225
|
|
71 V 51.019767 56.183225
|
|
72 V 51.019767 56.183225
|
|
73 V 51.019767 56.183225
|
|
74 V 51.019767 56.183225
|
|
75 V 51.019767 56.183225
|
|
76 (T1U)--V 97.394568 114.039850
|
|
77 (T1U)--V 97.394568 114.039850
|
|
78 (T1U)--V 97.394568 114.039850
|
|
79 (EG)--V 103.648700 115.872972
|
|
80 (T2G)--V 103.648700 115.872972
|
|
81 (T2G)--V 103.648700 115.872972
|
|
82 (EG)--V 103.648700 115.872972
|
|
83 (T2G)--V 103.648700 115.872972
|
|
84 (A1G)--V 207.610428 266.351204
|
|
Total kinetic energy from orbitals= 1.457292927045D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Be(9) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Be(9) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Be1\LOOS\09-Apr-2019\0\\#p
|
|
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Be\\Ve
|
|
rsion=ES64L-G09RevD.01\State=1-A1G\HF=-14.5729681\MP2=-14.646312\MP3=-
|
|
14.6568499\PUHF=-14.5729681\PMP2-0=-14.646312\MP4SDQ=-14.6610562\CCSD=
|
|
-14.6649403\CCSD(T)=-14.6655324\RMSD=1.278e-09\PG=OH [O(Be1)]\\@
|
|
|
|
|
|
THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED
|
|
IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION.
|
|
ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE
|
|
DETERMINED TO MAKE THEM OTHERWISE.
|
|
|
|
-- F. SCOTT FITZGERALD
|
|
Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds.
|
|
File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:15:18 2019.
|