4687 lines
307 KiB
Plaintext
4687 lines
307 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Li.inp
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Output=Li.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44026/Gau-35692.inp" -scrdir="/mnt/beegfs/tmpdir/44026/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35693.
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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 11:15:18 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 = 2
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Li
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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= 7
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AtmWgt= 7.0160045
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= -4.0100000
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NMagM= 3.2564240
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AtZNuc= 3.0000000
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Leave Link 101 at Tue Apr 9 11:15:18 2019, MaxMem= 33554432 cpu: 0.0
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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 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Li(2)
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Framework group OH[O(Li)]
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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 3 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:15:18 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= 6.6010000000D+03 Coefficients= 1.1700000000D-04
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Exponent= 9.8970000000D+02 Coefficients= 9.1100000000D-04
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Exponent= 2.2570000000D+02 Coefficients= 4.7280000000D-03
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Exponent= 6.4290000000D+01 Coefficients= 1.9197000000D-02
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Exponent= 2.1180000000D+01 Coefficients= 6.3047000000D-02
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Exponent= 7.7240000000D+00 Coefficients= 1.6320800000D-01
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Exponent= 3.0030000000D+00 Coefficients= 3.1482700000D-01
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Exponent= 1.2120000000D+00 Coefficients= 3.9393600000D-01
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Exponent= 4.9300000000D-01 Coefficients= 1.9691800000D-01
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S 9 1.00
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Exponent= 6.6010000000D+03 Coefficients= -1.8000000000D-05
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Exponent= 9.8970000000D+02 Coefficients= -1.4200000000D-04
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Exponent= 2.2570000000D+02 Coefficients= -7.4100000000D-04
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Exponent= 6.4290000000D+01 Coefficients= -3.0200000000D-03
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Exponent= 2.1180000000D+01 Coefficients= -1.0123000000D-02
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Exponent= 7.7240000000D+00 Coefficients= -2.7094000000D-02
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Exponent= 3.0030000000D+00 Coefficients= -5.7359000000D-02
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Exponent= 1.2120000000D+00 Coefficients= -9.3895000000D-02
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Exponent= 4.9300000000D-01 Coefficients= -1.2109100000D-01
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S 1 1.00
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Exponent= 9.5150000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.7910000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.2200000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 5.6140000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 1.8600000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 6.1600000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 6.2500000000D+00 Coefficients= 3.3880000000D-03
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Exponent= 1.3700000000D+00 Coefficients= 1.9316000000D-02
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Exponent= 3.6720000000D-01 Coefficients= 7.9104000000D-02
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P 1 1.00
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Exponent= 1.1920000000D-01 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 4.4740000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.7950000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 9.7850000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 2.5930000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 6.8700000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.5300000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 6.8000000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.0602000000D+01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 3.0660000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 2.4600000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.2920000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 6.6830000000D+00 Coefficients= 1.0000000000D+00
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G 1 1.00
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Exponent= 2.3800000000D-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 Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.6601000000D+04 0.1534963359D-03
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0.9897000000D+03 0.1189919425D-02
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0.2257000000D+03 0.6164086158D-02
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0.6429000000D+02 0.2499566437D-01
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0.2118000000D+02 0.8150865025D-01
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0.7724000000D+01 0.2084700247D+00
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0.3003000000D+01 0.3876405408D+00
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0.1212000000D+01 0.4220990342D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.6429000000D+02 -0.9040079530D-04
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0.2118000000D+02 -0.1929584503D-02
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0.7724000000D+01 -0.1208533263D-01
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0.3003000000D+01 -0.6395278008D-01
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0.1212000000D+01 -0.2564906978D+00
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0.4930000000D+00 -0.7197275438D+00
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9515000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4791000000D-01 0.1000000000D+01
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Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2220000000D-01 0.1000000000D+01
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Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.5614000000D+01 0.1000000000D+01
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Atom Li1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1860000000D+01 0.1000000000D+01
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Atom Li1 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.000000000000
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0.6160000000D+00 0.1000000000D+01
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Atom Li1 Shell 9 P 3 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
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0.6250000000D+01 0.3647646386D-01
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0.1370000000D+01 0.2079632160D+00
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0.3672000000D+00 0.8516629861D+00
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Atom Li1 Shell 10 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
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0.1192000000D+00 0.1000000000D+01
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Atom Li1 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
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0.4474000000D-01 0.1000000000D+01
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Atom Li1 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.000000000000
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0.1795000000D-01 0.1000000000D+01
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Atom Li1 Shell 13 P 1 bf 21 - 23 0.000000000000 0.000000000000 0.000000000000
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0.9785000000D+01 0.1000000000D+01
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Atom Li1 Shell 14 P 1 bf 24 - 26 0.000000000000 0.000000000000 0.000000000000
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0.2593000000D+01 0.1000000000D+01
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Atom Li1 Shell 15 P 1 bf 27 - 29 0.000000000000 0.000000000000 0.000000000000
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0.6870000000D+00 0.1000000000D+01
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Atom Li1 Shell 16 D 1 bf 30 - 34 0.000000000000 0.000000000000 0.000000000000
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0.3440000000D+00 0.1000000000D+01
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Atom Li1 Shell 17 D 1 bf 35 - 39 0.000000000000 0.000000000000 0.000000000000
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0.1530000000D+00 0.1000000000D+01
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Atom Li1 Shell 18 D 1 bf 40 - 44 0.000000000000 0.000000000000 0.000000000000
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0.6800000000D-01 0.1000000000D+01
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Atom Li1 Shell 19 D 1 bf 45 - 49 0.000000000000 0.000000000000 0.000000000000
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0.1060200000D+02 0.1000000000D+01
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Atom Li1 Shell 20 D 1 bf 50 - 54 0.000000000000 0.000000000000 0.000000000000
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0.3066000000D+01 0.1000000000D+01
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Atom Li1 Shell 21 F 1 bf 55 - 61 0.000000000000 0.000000000000 0.000000000000
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0.2460000000D+00 0.1000000000D+01
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Atom Li1 Shell 22 F 1 bf 62 - 68 0.000000000000 0.000000000000 0.000000000000
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0.1292000000D+00 0.1000000000D+01
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Atom Li1 Shell 23 F 1 bf 69 - 75 0.000000000000 0.000000000000 0.000000000000
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0.6683000000D+01 0.1000000000D+01
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Atom Li1 Shell 24 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
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0.2380000000D+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 1 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 11:15:19 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= 7.01D-04 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 11:15:19 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 11:15:19 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -7.38871234771378
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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) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
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(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
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(T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG)
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(A1G) (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U)
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(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
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(A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
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(EG) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U)
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(?A) (?A) (?A) (T2G) (T2G) (EG) (T2G) (EG) (A1G)
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The electronic state of the initial guess is 2-A1G.
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Leave Link 401 at Tue Apr 9 11:15:19 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
|
|
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= -7.42852771187324
|
|
DIIS: error= 3.74D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -7.42852771187324 IErMin= 1 ErrMin= 3.74D-02
|
|
ErrMax= 3.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-03 BMatP= 7.24D-03
|
|
IDIUse=3 WtCom= 6.26D-01 WtEn= 3.74D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.103 Goal= None Shift= 0.000
|
|
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.32D-03 MaxDP=9.86D-02 OVMax= 2.13D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -7.43048081354508 Delta-E= -0.001953101672 Rises=F Damp=T
|
|
DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -7.43048081354508 IErMin= 2 ErrMin= 2.01D-02
|
|
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-03 BMatP= 7.24D-03
|
|
IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
|
|
Coeff-Com: -0.117D+01 0.217D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.935D+00 0.194D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=1.50D-03 MaxDP=5.82D-02 DE=-1.95D-03 OVMax= 1.72D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -7.43266058990796 Delta-E= -0.002179776363 Rises=F Damp=F
|
|
DIIS: error= 1.12D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -7.43266058990796 IErMin= 3 ErrMin= 1.12D-03
|
|
ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-06 BMatP= 2.13D-03
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
|
|
Coeff-Com: -0.182D+00 0.308D+00 0.874D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.180D+00 0.304D+00 0.876D+00
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=5.65D-04 MaxDP=5.10D-02 DE=-2.18D-03 OVMax= 1.40D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -7.43269452861380 Delta-E= -0.000033938706 Rises=F Damp=F
|
|
DIIS: error= 1.63D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.43269452861380 IErMin= 4 ErrMin= 1.63D-04
|
|
ErrMax= 1.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 8.09D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.63D-03
|
|
Coeff-Com: 0.365D-02-0.705D-02-0.610D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.364D-02-0.704D-02-0.609D-01 0.106D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=1.14D-04 MaxDP=6.54D-03 DE=-3.39D-05 OVMax= 1.33D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.43269522746138 Delta-E= -0.000000698848 Rises=F Damp=F
|
|
DIIS: error= 1.80D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.43269522746138 IErMin= 5 ErrMin= 1.80D-05
|
|
ErrMax= 1.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-09 BMatP= 2.48D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01
|
|
Coeff: -0.187D-02 0.391D-02-0.824D-02-0.568D-01 0.106D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=6.17D-06 MaxDP=2.04D-04 DE=-6.99D-07 OVMax= 2.38D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.43269524012608 Delta-E= -0.000000012665 Rises=F Damp=F
|
|
DIIS: error= 2.43D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.43269524012608 IErMin= 6 ErrMin= 2.43D-06
|
|
ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 3.43D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01
|
|
Coeff: -0.287D-03 0.494D-03 0.719D-03-0.285D-03-0.159D+00 0.116D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=8.44D-07 MaxDP=3.30D-05 DE=-1.27D-08 OVMax= 3.25D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.43269524036063 Delta-E= -0.000000000235 Rises=F Damp=F
|
|
DIIS: error= 2.40D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.43269524036063 IErMin= 7 ErrMin= 2.40D-07
|
|
ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 6.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01
|
|
Coeff-Com: 0.106D+01
|
|
Coeff: -0.242D-04 0.486D-04-0.163D-03-0.375D-03 0.721D-02-0.707D-01
|
|
Coeff: 0.106D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=6.79D-08 MaxDP=4.22D-06 DE=-2.35D-10 OVMax= 3.24D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.43269524036251 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 2.29D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.43269524036251 IErMin= 8 ErrMin= 2.29D-08
|
|
ErrMax= 2.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-15 BMatP= 3.13D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02
|
|
Coeff-Com: -0.111D+00 0.111D+01
|
|
Coeff: -0.164D-05 0.295D-05 0.132D-05 0.228D-05-0.644D-03 0.613D-02
|
|
Coeff: -0.111D+00 0.111D+01
|
|
Gap= 0.079 Goal= None Shift= 0.000
|
|
RMSDP=7.18D-09 MaxDP=5.26D-07 DE=-1.88D-12 OVMax= 3.03D-07
|
|
|
|
SCF Done: E(ROHF) = -7.43269524036 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.72D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.432652963747D+00 PE=-1.714627447639D+01 EE= 2.280926272284D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Apr 9 11:15:22 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
Range of M.O.s used for correlation: 1 84
|
|
NBasis= 84 NAE= 2 NBE= 1 NFC= 0 NFV= 0
|
|
NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.32149934D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.32115859D+02
|
|
|
|
Singles contribution to E2= -0.1632892112D-04
|
|
Leave Link 801 at Tue Apr 9 11:15:23 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= 33117786
|
|
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= 1 LenV= 33117786
|
|
LASXX= 38256 LTotXX= 38256 LenRXX= 38256
|
|
LTotAB= 38343 MaxLAS= 458640 LenRXY= 458640
|
|
NonZer= 486864 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1938688
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.1037927919D-03 E2= -0.5451724144D-03
|
|
alpha-beta T2 = 0.2718168927D-02 E2= -0.3900464960D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1001411800D+01
|
|
E2 = -0.3956615094D-01 EUMP2 = -0.74722613912987D+01
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.74326952404D+01 E(PMP2)= -0.74722613913D+01
|
|
Leave Link 804 at Tue Apr 9 11:15:27 2019, MaxMem= 33554432 cpu: 4.4
|
|
(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= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
MP4(R+Q)= 0.36677127D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 4.2558969D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0394551749
|
|
E3= -0.35559713D-02 EROMP3= -0.74758173626D+01
|
|
E4(SDQ)= -0.44051440D-03 ROMP4(SDQ)= -0.74762578770D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39454860E-01 E(Corr)= -7.4721501003
|
|
NORM(A)= 0.10014002D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.1374755D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0395977524
|
|
DE(Corr)= -0.42998026E-01 E(CORR)= -7.4756932661 Delta=-3.54D-03
|
|
NORM(A)= 0.10014139D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.1012728D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0413349087
|
|
DE(Corr)= -0.43019226E-01 E(CORR)= -7.4757144664 Delta=-2.12D-05
|
|
NORM(A)= 0.10015957D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 6.3722420D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0440360469
|
|
DE(Corr)= -0.43283531E-01 E(CORR)= -7.4759787716 Delta=-2.64D-04
|
|
NORM(A)= 0.10019399D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.0790526D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0443176326
|
|
DE(Corr)= -0.43697939E-01 E(CORR)= -7.4763931798 Delta=-4.14D-04
|
|
NORM(A)= 0.10019839D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 1.8560286D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0436370981
|
|
DE(Corr)= -0.43741124E-01 E(CORR)= -7.4764363643 Delta=-4.32D-05
|
|
NORM(A)= 0.10018897D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 3.1422347D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0436374777
|
|
DE(Corr)= -0.43637377E-01 E(CORR)= -7.4763326173 Delta= 1.04D-04
|
|
NORM(A)= 0.10018898D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 6
|
|
NAB= 2 NAA= 1 NBB= 0.
|
|
Norm of the A-vectors is 5.9090587D-07 conv= 1.00D-05.
|
|
RLE energy= -0.0436374377
|
|
DE(Corr)= -0.43637443E-01 E(CORR)= -7.4763326830 Delta=-6.57D-08
|
|
NORM(A)= 0.10018898D+01
|
|
CI/CC converged in 8 iterations to DelEn=-6.57D-08 Conv= 1.00D-07 ErrA1= 5.91D-07 Conv= 1.00D-05
|
|
Largest amplitude= 1.44D-02
|
|
Time for triples= 4.99 seconds.
|
|
T4(CCSD)= -0.34954554D-04
|
|
T5(CCSD)= 0.68010589D-07
|
|
CCSD(T)= -0.74763675695D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:16:08 2019, MaxMem= 33554432 cpu: 7.9
|
|
(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) (T2G)
|
|
(EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
|
|
(?A) (?A) (?A) (?A) (?A) (A2U) (?A) (EG) (T2G)
|
|
(T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T2G)
|
|
(?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?B) (?A)
|
|
(?A) (?A) (A2U) (?A) (?A) (?A) (T2G) (EG) (T2G)
|
|
(EG) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
|
|
(T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U)
|
|
(T1U) (T1U) (?A) (?A) (A2U) (?A) (?A) (?A) (?A)
|
|
(T2G) (T2G) (T2G) (EG) (EG) (A1G)
|
|
The electronic state is 2-A1G.
|
|
Alpha occ. eigenvalues -- -2.48487 -0.19632
|
|
Alpha virt. eigenvalues -- 0.01933 0.01933 0.01933 0.06365 0.08780
|
|
Alpha virt. eigenvalues -- 0.08780 0.08780 0.18189 0.18189 0.18189
|
|
Alpha virt. eigenvalues -- 0.18189 0.18189 0.29945 0.29945 0.29945
|
|
Alpha virt. eigenvalues -- 0.30314 0.48395 0.48395 0.48395 0.48395
|
|
Alpha virt. eigenvalues -- 0.48395 0.48395 0.48395 0.57410 0.57410
|
|
Alpha virt. eigenvalues -- 0.57410 0.57410 0.57410 0.86416 0.86416
|
|
Alpha virt. eigenvalues -- 0.86416 1.09442 1.23421 1.23421 1.23421
|
|
Alpha virt. eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421
|
|
Alpha virt. eigenvalues -- 1.23421 1.32707 1.32707 1.32707 1.32707
|
|
Alpha virt. eigenvalues -- 1.32707 1.32707 1.32707 1.50240 1.50240
|
|
Alpha virt. eigenvalues -- 1.50240 1.50240 1.50240 2.24988 2.24988
|
|
Alpha virt. eigenvalues -- 2.24988 3.33394 6.92065 6.92065 6.92065
|
|
Alpha virt. eigenvalues -- 9.27078 9.27078 9.27078 9.27078 9.27078
|
|
Alpha virt. eigenvalues -- 11.04772 26.80046 26.80046 26.80046 27.79876
|
|
Alpha virt. eigenvalues -- 27.79876 27.79876 27.79876 27.79876 27.79876
|
|
Alpha virt. eigenvalues -- 27.79876 39.06260 39.06260 39.06260 39.06260
|
|
Alpha virt. eigenvalues -- 39.06260 48.82026
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -2.48487 -0.19632 0.01933 0.01933 0.01933
|
|
1 1 Li 1S 0.76699 -0.12011 0.00000 0.00000 0.00000
|
|
2 2S -0.27139 0.17810 0.00000 0.00000 0.00000
|
|
3 3S 0.01031 0.27852 0.00000 0.00000 0.00000
|
|
4 4S -0.00567 0.54761 0.00000 0.00000 0.00000
|
|
5 5S 0.00179 0.27811 0.00000 0.00000 0.00000
|
|
6 6S 0.00011 0.00032 0.00000 0.00000 0.00000
|
|
7 7S 0.00028 0.00129 0.00000 0.00000 0.00000
|
|
8 8S 0.00185 0.00801 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 -0.02892 0.00000 0.00000
|
|
10 9PY 0.00000 0.00000 0.00000 0.00000 -0.02892
|
|
11 9PZ 0.00000 0.00000 0.00000 -0.02892 0.00000
|
|
12 10PX 0.00000 0.00000 0.19466 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.19466
|
|
14 10PZ 0.00000 0.00000 0.00000 0.19466 0.00000
|
|
15 11PX 0.00000 0.00000 -0.17274 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 -0.17274
|
|
17 11PZ 0.00000 0.00000 0.00000 -0.17274 0.00000
|
|
18 12PX 0.00000 0.00000 1.05611 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 1.05611
|
|
20 12PZ 0.00000 0.00000 0.00000 1.05611 0.00000
|
|
21 13PX 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00113
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
24 14PX 0.00000 0.00000 0.00468 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 0.00468
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00468 0.00000
|
|
27 15PX 0.00000 0.00000 0.03257 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 0.03257
|
|
29 15PZ 0.00000 0.00000 0.00000 0.03257 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
|
|
6 7 8 9 10
|
|
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
|
|
Eigenvalues -- 0.06365 0.08780 0.08780 0.08780 0.18189
|
|
1 1 Li 1S -0.07954 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -1.45173 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.19754 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.69712 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.88618 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.03799 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.22762 0.00000 0.00000 0.00000 0.00000
|
|
8 8S -1.16934 0.00000 0.00000 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.25201 0.00000
|
|
10 9PY 0.00000 0.25201 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.25201 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 -0.18105 0.00000
|
|
13 10PY 0.00000 -0.18105 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 -0.18105 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 1.69826 0.00000
|
|
16 11PY 0.00000 1.69826 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 1.69826 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 -1.30446 0.00000
|
|
19 12PY 0.00000 -1.30446 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 -1.30446 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 -0.00320 0.00000
|
|
22 13PY 0.00000 -0.00320 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 -0.00320 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 -0.01362 0.00000
|
|
25 14PY 0.00000 -0.01362 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 -0.01362 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 -0.10105 0.00000
|
|
28 15PY 0.00000 -0.10105 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 0.00000 -0.10105 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 0.12096
|
|
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 -0.42664
|
|
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 1.25938
|
|
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 0.00040
|
|
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 -0.00160
|
|
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
|
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T1U)--V
|
|
Eigenvalues -- 0.18189 0.18189 0.18189 0.18189 0.29945
|
|
1 1 Li 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 0.44637
|
|
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 -1.94132
|
|
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 2.14212
|
|
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 -0.85740
|
|
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 -0.01084
|
|
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 -0.04648
|
|
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 -0.33062
|
|
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 0.09021 0.00000 0.00000 -0.08059 0.00000
|
|
31 16D+1 0.00000 0.12096 0.00000 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.12096 0.00000 0.00000
|
|
33 16D+2 0.08059 0.00000 0.00000 0.09021 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 -0.31816 0.00000 0.00000 0.28423 0.00000
|
|
36 17D+1 0.00000 -0.42664 0.00000 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 -0.42664 0.00000 0.00000
|
|
38 17D+2 -0.28423 0.00000 0.00000 -0.31816 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.93918 0.00000 0.00000 -0.83903 0.00000
|
|
41 18D+1 0.00000 1.25938 0.00000 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 1.25938 0.00000 0.00000
|
|
43 18D+2 0.83903 0.00000 0.00000 0.93918 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00030 0.00000 0.00000 -0.00026 0.00000
|
|
46 19D+1 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
48 19D+2 0.00026 0.00000 0.00000 0.00030 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 -0.00120 0.00000 0.00000 0.00107 0.00000
|
|
51 20D+1 0.00000 -0.00160 0.00000 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
53 20D+2 -0.00107 0.00000 0.00000 -0.00120 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
|
|
16 17 18 19 20
|
|
(T1U)--V (T1U)--V (A1G)--V V V
|
|
Eigenvalues -- 0.29945 0.29945 0.30314 0.48395 0.48395
|
|
1 1 Li 1S 0.00000 0.00000 0.06530 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -5.55541 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -5.17870 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.34893 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -2.26425 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.13000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.79624 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 -4.02177 0.00000 0.00000
|
|
9 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 9PY 0.00000 0.44637 0.00000 0.00000 0.00000
|
|
11 9PZ 0.44637 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 -1.94132 0.00000 0.00000 0.00000
|
|
14 10PZ -1.94132 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 2.14212 0.00000 0.00000 0.00000
|
|
17 11PZ 2.14212 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 -0.85740 0.00000 0.00000 0.00000
|
|
20 12PZ -0.85740 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 -0.01084 0.00000 0.00000 0.00000
|
|
23 13PZ -0.01084 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 -0.04648 0.00000 0.00000 0.00000
|
|
26 14PZ -0.04648 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 -0.33062 0.00000 0.00000 0.00000
|
|
29 15PZ -0.33062 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 0.01617 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 -0.35965
|
|
58 21F+2 0.00000 0.00000 0.00000 -0.39396 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 -0.16163
|
|
62 22F 0 0.00000 0.00000 0.00000 -0.05267 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 1.17159
|
|
65 22F+2 0.00000 0.00000 0.00000 1.28339 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 0.52652
|
|
69 23F 0 0.00000 0.00000 0.00000 -0.00001 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 0.00013
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00014 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 0.00006
|
|
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 (A2U)--V V
|
|
Eigenvalues -- 0.48395 0.48395 0.48395 0.48395 0.48395
|
|
1 1 Li 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 -0.39396
|
|
56 21F+1 -0.02574 -0.39346 0.00000 0.00000 0.00000
|
|
57 21F-1 0.00000 0.00000 0.16163 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 0.00000 0.00000 -0.01617
|
|
59 21F-2 0.00000 0.00000 0.00000 -0.39430 0.00000
|
|
60 21F+3 -0.39346 0.02574 0.00000 0.00000 0.00000
|
|
61 21F-3 0.00000 0.00000 -0.35965 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.00000 0.00000 1.28339
|
|
63 22F+1 0.08386 1.28173 0.00000 0.00000 0.00000
|
|
64 22F-1 0.00000 0.00000 -0.52652 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00000 0.00000 0.05267
|
|
66 22F-2 0.00000 0.00000 0.00000 1.28447 0.00000
|
|
67 22F+3 1.28173 -0.08386 0.00000 0.00000 0.00000
|
|
68 22F-3 0.00000 0.00000 1.17159 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
70 23F+1 0.00001 0.00014 0.00000 0.00000 0.00000
|
|
71 23F-1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
74 23F+3 0.00014 -0.00001 0.00000 0.00000 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00013 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
|
|
26 27 28 29 30
|
|
(EG)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.57410 0.57410 0.57410 0.57410 0.57410
|
|
1 1 Li 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 0.04022 0.00000 0.00000 -0.28657 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 -0.28937
|
|
32 16D-1 0.00000 0.00000 -0.28937 0.00000 0.00000
|
|
33 16D+2 -0.28657 0.00000 0.00000 -0.04022 0.00000
|
|
34 16D-2 0.00000 -0.28937 0.00000 0.00000 0.00000
|
|
35 17D 0 -0.25096 0.00000 0.00000 1.78821 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 1.80574
|
|
37 17D-1 0.00000 0.00000 1.80574 0.00000 0.00000
|
|
38 17D+2 1.78821 0.00000 0.00000 0.25096 0.00000
|
|
39 17D-2 0.00000 1.80574 0.00000 0.00000 0.00000
|
|
40 18D 0 0.14798 0.00000 0.00000 -1.05446 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 -1.06480
|
|
42 18D-1 0.00000 0.00000 -1.06480 0.00000 0.00000
|
|
43 18D+2 -1.05446 0.00000 0.00000 -0.14798 0.00000
|
|
44 18D-2 0.00000 -1.06480 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00018 0.00000 0.00000 -0.00129 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
|
|
47 19D-1 0.00000 0.00000 -0.00130 0.00000 0.00000
|
|
48 19D+2 -0.00129 0.00000 0.00000 -0.00018 0.00000
|
|
49 19D-2 0.00000 -0.00130 0.00000 0.00000 0.00000
|
|
50 20D 0 -0.00114 0.00000 0.00000 0.00811 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
52 20D-1 0.00000 0.00000 0.00819 0.00000 0.00000
|
|
53 20D+2 0.00811 0.00000 0.00000 0.00114 0.00000
|
|
54 20D-2 0.00000 0.00819 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
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (T2G)--V
|
|
Eigenvalues -- 0.86416 0.86416 0.86416 1.09442 1.23421
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.70735 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 27.07494 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 4.89922 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -4.03806 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.19265 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.65353 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 4.19493 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 20.90079 0.00000
|
|
9 9PX 0.00000 0.00000 3.17855 0.00000 0.00000
|
|
10 9PY 3.17855 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 3.17855 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.00000 -2.29627 0.00000 0.00000
|
|
13 10PY -2.29627 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 -2.29627 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 0.00000 1.37144 0.00000 0.00000
|
|
16 11PY 1.37144 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 1.37144 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.00000 -0.46492 0.00000 0.00000
|
|
19 12PY -0.46492 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 -0.46492 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.00000 -0.04647 0.00000 0.00000
|
|
22 13PY -0.04647 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 -0.04647 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 0.00000 -0.23166 0.00000 0.00000
|
|
25 14PY -0.23166 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 -0.23166 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 0.00000 -1.37192 0.00000 0.00000
|
|
28 15PY -1.37192 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 -1.37192 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 -0.39438
|
|
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 -0.32848
|
|
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 0.85824
|
|
84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V (T2G)--V V V
|
|
Eigenvalues -- 1.23421 1.23421 1.23421 1.23421 1.23421
|
|
1 1 Li 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 0.00000 0.04872 0.00000 0.00000
|
|
77 24G+1 0.93786 0.00000 0.00000 0.00000 0.34702
|
|
78 24G-1 0.00000 0.11620 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 0.00000 0.92515 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.00000 -0.62308 0.00000
|
|
81 24G+3 -0.34702 0.00000 0.00000 0.00000 0.93786
|
|
82 24G-3 0.00000 0.99323 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.00000 0.37647 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.00000 0.78216 0.00000
|
|
41 42 43 44 45
|
|
V (T2G)--V V V V
|
|
Eigenvalues -- 1.23421 1.23421 1.23421 1.32707 1.32707
|
|
1 1 Li 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 1.59623
|
|
56 21F+1 0.00000 0.00000 0.00000 1.60005 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 -0.12162
|
|
59 21F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 -0.05061 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 -1.03063
|
|
63 22F+1 0.00000 0.00000 0.00000 -1.03310 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 0.07853
|
|
66 22F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 0.03268 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 0.00021
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00021 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 -0.00002
|
|
73 23F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 24G 0 0.00000 0.91766 0.00000 0.00000 0.00000
|
|
77 24G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 24G-1 0.99323 0.00000 0.00000 0.00000 0.00000
|
|
79 24G+2 0.00000 -0.19028 0.00000 0.00000 0.00000
|
|
80 24G-2 0.00000 0.00000 0.78216 0.00000 0.00000
|
|
81 24G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 24G-3 -0.11620 0.00000 0.00000 0.00000 0.00000
|
|
83 24G+4 0.00000 0.34886 0.00000 0.00000 0.00000
|
|
84 24G-4 0.00000 0.00000 0.62308 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 1.32707 1.32707 1.32707 1.32707 1.32707
|
|
1 1 Li 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 0.12162 0.00000 0.00000 0.00000 0.00000
|
|
56 21F+1 0.00000 0.00000 0.00000 0.05061 0.00000
|
|
57 21F-1 0.00000 0.00000 1.58471 0.00000 -0.22677
|
|
58 21F+2 1.59623 0.00000 0.00000 0.00000 0.00000
|
|
59 21F-2 0.00000 1.60085 0.00000 0.00000 0.00000
|
|
60 21F+3 0.00000 0.00000 0.00000 1.60005 0.00000
|
|
61 21F-3 0.00000 0.00000 0.22677 0.00000 1.58471
|
|
62 22F 0 -0.07853 0.00000 0.00000 0.00000 0.00000
|
|
63 22F+1 0.00000 0.00000 0.00000 -0.03268 0.00000
|
|
64 22F-1 0.00000 0.00000 -1.02319 0.00000 0.14642
|
|
65 22F+2 -1.03063 0.00000 0.00000 0.00000 0.00000
|
|
66 22F-2 0.00000 -1.03361 0.00000 0.00000 0.00000
|
|
67 22F+3 0.00000 0.00000 0.00000 -1.03310 0.00000
|
|
68 22F-3 0.00000 0.00000 -0.14642 0.00000 -1.02319
|
|
69 23F 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
70 23F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
71 23F-1 0.00000 0.00000 0.00021 0.00000 -0.00003
|
|
72 23F+2 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00021 0.00000 0.00000 0.00000
|
|
74 23F+3 0.00000 0.00000 0.00000 0.00021 0.00000
|
|
75 23F-3 0.00000 0.00000 0.00003 0.00000 0.00021
|
|
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
|
|
(T2G)--V (EG)--V (T2G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 1.50240 1.50240 1.50240 1.50240 1.50240
|
|
1 1 Li 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 -0.59975 0.00000 1.64387 0.00000
|
|
31 16D+1 0.00000 0.00000 0.00000 0.00000 1.74986
|
|
32 16D-1 0.00000 0.00000 1.74986 0.00000 0.00000
|
|
33 16D+2 0.00000 1.64387 0.00000 0.59975 0.00000
|
|
34 16D-2 1.74986 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 0.59472 0.00000 -1.63009 0.00000
|
|
36 17D+1 0.00000 0.00000 0.00000 0.00000 -1.73519
|
|
37 17D-1 0.00000 0.00000 -1.73519 0.00000 0.00000
|
|
38 17D+2 0.00000 -1.63009 0.00000 -0.59472 0.00000
|
|
39 17D-2 -1.73519 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 -0.22592 0.00000 0.61923 0.00000
|
|
41 18D+1 0.00000 0.00000 0.00000 0.00000 0.65916
|
|
42 18D-1 0.00000 0.00000 0.65916 0.00000 0.00000
|
|
43 18D+2 0.00000 0.61923 0.00000 0.22592 0.00000
|
|
44 18D-2 0.65916 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 -0.00077 0.00000 0.00211 0.00000
|
|
46 19D+1 0.00000 0.00000 0.00000 0.00000 0.00224
|
|
47 19D-1 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
48 19D+2 0.00000 0.00211 0.00000 0.00077 0.00000
|
|
49 19D-2 0.00224 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 0.00096 0.00000 -0.00264 0.00000
|
|
51 20D+1 0.00000 0.00000 0.00000 0.00000 -0.00281
|
|
52 20D-1 0.00000 0.00000 -0.00281 0.00000 0.00000
|
|
53 20D+2 0.00000 -0.00264 0.00000 -0.00096 0.00000
|
|
54 20D-2 -0.00281 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
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (T1U)--V
|
|
Eigenvalues -- 2.24988 2.24988 2.24988 3.33394 6.92065
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.22438 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 32.13860 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 2.65708 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -2.00036 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.57666 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.95772 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 3.40703 0.00000
|
|
8 8S 0.00000 0.00000 0.00000 28.40858 0.00000
|
|
9 9PX 0.00000 0.00000 4.39946 0.00000 0.00000
|
|
10 9PY 4.39946 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 4.39946 0.00000 0.00000 -2.36927
|
|
12 10PX 0.00000 0.00000 -1.53073 0.00000 0.00000
|
|
13 10PY -1.53073 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 -1.53073 0.00000 0.00000 0.65988
|
|
15 11PX 0.00000 0.00000 0.75794 0.00000 0.00000
|
|
16 11PY 0.75794 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.75794 0.00000 0.00000 -0.32056
|
|
18 12PX 0.00000 0.00000 -0.25164 0.00000 0.00000
|
|
19 12PY -0.25164 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 -0.25164 0.00000 0.00000 0.10780
|
|
21 13PX 0.00000 0.00000 -0.09793 0.00000 0.00000
|
|
22 13PY -0.09793 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 -0.09793 0.00000 0.00000 0.10095
|
|
24 14PX 0.00000 0.00000 -0.37342 0.00000 0.00000
|
|
25 14PY -0.37342 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 -0.37342 0.00000 0.00000 -1.25172
|
|
27 15PX 0.00000 0.00000 -3.82946 0.00000 0.00000
|
|
28 15PY -3.82946 0.00000 0.00000 0.00000 0.00000
|
|
29 15PZ 0.00000 -3.82946 0.00000 0.00000 2.76727
|
|
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
|
|
61 62 63 64 65
|
|
(T1U)--V (T1U)--V (T2G)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 6.92065 6.92065 9.27078 9.27078 9.27078
|
|
1 1 Li 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 -2.36927 0.00000 0.00000 0.00000
|
|
10 9PY -2.36927 0.00000 0.00000 0.00000 0.00000
|
|
11 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 10PX 0.00000 0.65988 0.00000 0.00000 0.00000
|
|
13 10PY 0.65988 0.00000 0.00000 0.00000 0.00000
|
|
14 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 11PX 0.00000 -0.32056 0.00000 0.00000 0.00000
|
|
16 11PY -0.32056 0.00000 0.00000 0.00000 0.00000
|
|
17 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 12PX 0.00000 0.10780 0.00000 0.00000 0.00000
|
|
19 12PY 0.10780 0.00000 0.00000 0.00000 0.00000
|
|
20 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 13PX 0.00000 0.10095 0.00000 0.00000 0.00000
|
|
22 13PY 0.10095 0.00000 0.00000 0.00000 0.00000
|
|
23 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 14PX 0.00000 -1.25172 0.00000 0.00000 0.00000
|
|
25 14PY -1.25172 0.00000 0.00000 0.00000 0.00000
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 15PX 0.00000 2.76727 0.00000 0.00000 0.00000
|
|
28 15PY 2.76727 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 -0.39411 0.00000 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 -0.39411 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 -0.39411
|
|
35 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 17D+1 0.00000 0.00000 0.33914 0.00000 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.33914 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 0.33914
|
|
40 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 18D+1 0.00000 0.00000 -0.13172 0.00000 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 -0.13172 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 -0.13172
|
|
45 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 19D+1 0.00000 0.00000 -0.10709 0.00000 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 -0.10709 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 -0.10709
|
|
50 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 20D+1 0.00000 0.00000 1.07989 0.00000 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 1.07989 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 1.07989
|
|
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
|
|
(EG)--V (EG)--V (A1G)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 9.27078 9.27078 11.04772 26.80046 26.80046
|
|
1 1 Li 1S 0.00000 0.00000 0.61694 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 17.06178 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.12994 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.84522 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.24516 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.36380 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -1.31827 0.00000 0.00000
|
|
8 8S 0.00000 0.00000 16.02975 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 -0.93613
|
|
11 9PZ 0.00000 0.00000 0.00000 -0.93613 0.00000
|
|
12 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 10PY 0.00000 0.00000 0.00000 0.00000 0.25827
|
|
14 10PZ 0.00000 0.00000 0.00000 0.25827 0.00000
|
|
15 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 11PY 0.00000 0.00000 0.00000 0.00000 -0.12725
|
|
17 11PZ 0.00000 0.00000 0.00000 -0.12725 0.00000
|
|
18 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 12PY 0.00000 0.00000 0.00000 0.00000 0.04325
|
|
20 12PZ 0.00000 0.00000 0.00000 0.04325 0.00000
|
|
21 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 13PY 0.00000 0.00000 0.00000 0.00000 1.34664
|
|
23 13PZ 0.00000 0.00000 0.00000 1.34664 0.00000
|
|
24 14PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 14PY 0.00000 0.00000 0.00000 0.00000 -1.01982
|
|
26 14PZ 0.00000 0.00000 0.00000 -1.01982 0.00000
|
|
27 15PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 15PY 0.00000 0.00000 0.00000 0.00000 1.15453
|
|
29 15PZ 0.00000 0.00000 0.00000 1.15453 0.00000
|
|
30 16D 0 -0.06209 -0.38919 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 -0.38919 0.06209 0.00000 0.00000 0.00000
|
|
34 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 17D 0 0.05343 0.33491 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 0.33491 -0.05343 0.00000 0.00000 0.00000
|
|
39 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 18D 0 -0.02075 -0.13007 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 -0.13007 0.02075 0.00000 0.00000 0.00000
|
|
44 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 19D 0 -0.01687 -0.10575 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 -0.10575 0.01687 0.00000 0.00000 0.00000
|
|
49 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 20D 0 0.17014 1.06640 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 1.06640 -0.17014 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
|
|
71 72 73 74 75
|
|
(T1U)--V V V (A2U)--V V
|
|
Eigenvalues -- 26.80046 27.79876 27.79876 27.79876 27.79876
|
|
1 1 Li 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 -0.93613 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 0.25827 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 -0.12725 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 0.04325 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 1.34664 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 -1.01982 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 1.15453 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 -0.02506 0.00000 0.00000
|
|
56 21F+1 0.00000 -0.02497 0.00000 0.00000 -0.00203
|
|
57 21F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 21F+2 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
59 21F-2 0.00000 0.00000 0.00000 -0.02506 0.00000
|
|
60 21F+3 0.00000 0.00203 0.00000 0.00000 -0.02497
|
|
61 21F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 22F 0 0.00000 0.00000 0.01684 0.00000 0.00000
|
|
63 22F+1 0.00000 0.01678 0.00000 0.00000 0.00137
|
|
64 22F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 22F+2 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
66 22F-2 0.00000 0.00000 0.00000 0.01684 0.00000
|
|
67 22F+3 0.00000 -0.00137 0.00000 0.00000 0.01678
|
|
68 22F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 23F 0 0.00000 0.00000 1.00008 0.00000 0.00000
|
|
70 23F+1 0.00000 0.99682 0.00000 0.00000 0.08115
|
|
71 23F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 23F+2 0.00000 0.00000 0.00883 0.00000 0.00000
|
|
73 23F-2 0.00000 0.00000 0.00000 1.00012 0.00000
|
|
74 23F+3 0.00000 -0.08115 0.00000 0.00000 0.99682
|
|
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
|
|
V V V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 27.79876 27.79876 27.79876 39.06260 39.06260
|
|
1 1 Li 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 0.13671 0.00000
|
|
32 16D-1 0.00000 0.00000 0.00000 0.00000 0.13671
|
|
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 -0.11812 0.00000
|
|
37 17D-1 0.00000 0.00000 0.00000 0.00000 -0.11812
|
|
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 0.04652 0.00000
|
|
42 18D-1 0.00000 0.00000 0.00000 0.00000 0.04652
|
|
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 1.18071 0.00000
|
|
47 19D-1 0.00000 0.00000 0.00000 0.00000 1.18071
|
|
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 -0.55633 0.00000
|
|
52 20D-1 0.00000 0.00000 0.00000 0.00000 -0.55633
|
|
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 0.00022 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 -0.02237 -0.01130 0.00000 0.00000
|
|
58 21F+2 -0.02506 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 0.01130 -0.02237 0.00000 0.00000
|
|
62 22F 0 -0.00015 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 0.01503 0.00759 0.00000 0.00000
|
|
65 22F+2 0.01684 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 -0.00759 0.01503 0.00000 0.00000
|
|
69 23F 0 -0.00883 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 0.89268 0.45094 0.00000 0.00000
|
|
72 23F+2 1.00008 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 -0.45094 0.89268 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 (EG)--V (A1G)--V
|
|
Eigenvalues -- 39.06260 39.06260 39.06260 48.82026
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -12.23561
|
|
2 2S 0.00000 0.00000 0.00000 12.24380
|
|
3 3S 0.00000 0.00000 0.00000 0.66348
|
|
4 4S 0.00000 0.00000 0.00000 -0.49017
|
|
5 5S 0.00000 0.00000 0.00000 0.14156
|
|
6 6S 0.00000 0.00000 0.00000 6.71253
|
|
7 7S 0.00000 0.00000 0.00000 6.52762
|
|
8 8S 0.00000 0.00000 0.00000 12.66374
|
|
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 0.13670 -0.00191 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 0.00191 0.13670 0.00000
|
|
34 16D-2 0.13671 0.00000 0.00000 0.00000
|
|
35 17D 0 0.00000 -0.11811 0.00165 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 -0.00165 -0.11811 0.00000
|
|
39 17D-2 -0.11812 0.00000 0.00000 0.00000
|
|
40 18D 0 0.00000 0.04652 -0.00065 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 0.00065 0.04652 0.00000
|
|
44 18D-2 0.04652 0.00000 0.00000 0.00000
|
|
45 19D 0 0.00000 1.18060 -0.01646 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 0.01646 1.18060 0.00000
|
|
49 19D-2 1.18071 0.00000 0.00000 0.00000
|
|
50 20D 0 0.00000 -0.55628 0.00776 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 -0.00776 -0.55628 0.00000
|
|
54 20D-2 -0.55633 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
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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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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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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 Li 1S 0.60270
|
|
2 2S -0.22955 0.10537
|
|
3 3S -0.02555 0.04681 0.07768
|
|
4 4S -0.07013 0.09907 0.15246 0.29990
|
|
5 5S -0.03203 0.04904 0.07748 0.15229 0.07735
|
|
6 6S 0.00004 0.00003 0.00009 0.00017 0.00009
|
|
7 7S 0.00006 0.00015 0.00036 0.00070 0.00036
|
|
8 8S 0.00046 0.00092 0.00225 0.00438 0.00223
|
|
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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17 11PZ 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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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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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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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 0.00001 0.00007
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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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84 24G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
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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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16 11PY 0.00000 0.00000 0.00000 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
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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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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
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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
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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 Li 1S 0.58828
|
|
2 2S -0.20816 0.07366
|
|
3 3S 0.00790 -0.00280 0.00011
|
|
4 4S -0.00435 0.00154 -0.00006 0.00003
|
|
5 5S 0.00137 -0.00049 0.00002 -0.00001 0.00000
|
|
6 6S 0.00008 -0.00003 0.00000 0.00000 0.00000
|
|
7 7S 0.00021 -0.00007 0.00000 0.00000 0.00000
|
|
8 8S 0.00142 -0.00050 0.00002 -0.00001 0.00000
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
26 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
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
|
|
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
|
|
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
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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 Li 1S 1.19098
|
|
2 2S 0.34589 0.17903
|
|
3 3S -0.00463 -0.02488 0.07778
|
|
4 4S -0.01218 -0.03800 0.13976 0.29994
|
|
5 5S -0.00288 -0.01099 0.05372 0.13664 0.07735
|
|
6 6S 0.00011 0.00000 0.00001 0.00001 0.00000
|
|
7 7S 0.00026 -0.00007 0.00010 0.00012 0.00004
|
|
8 8S 0.00139 -0.00042 0.00128 0.00163 0.00050
|
|
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
|
|
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 0.00001 0.00007
|
|
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
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|
22 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
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
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|
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
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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
|
|
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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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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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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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 Li 1S 1.51893 0.76334 0.75559 0.00775
|
|
2 2S 0.45056 0.21072 0.23984 -0.02911
|
|
3 3S 0.24315 0.23941 0.00373 0.23568
|
|
4 4S 0.52792 0.52925 -0.00133 0.53058
|
|
5 5S 0.25438 0.25413 0.00025 0.25389
|
|
6 6S 0.00015 0.00006 0.00009 -0.00003
|
|
7 7S 0.00046 0.00020 0.00027 -0.00007
|
|
8 8S 0.00445 0.00289 0.00156 0.00133
|
|
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 Li 3.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Li 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 18.6296
|
|
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= -8.3525 YY= -8.3525 ZZ= -8.3525
|
|
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= -42.6539 YYYY= -42.6539 ZZZZ= -42.6539 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.2180 XXZZ= -14.2180 YYZZ= -14.2180
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-1.714627460000D+01 KE= 7.432652963747D+00
|
|
Symmetry AG KE= 7.432652963747D+00
|
|
Symmetry B1G KE= 1.620583702394D-60
|
|
Symmetry B2G KE= 1.865026919762D-60
|
|
Symmetry B3G KE= 1.675038901772D-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 -2.484874 3.611918
|
|
2 (A1G)--O -0.196318 0.208817
|
|
3 (T1U)--V 0.019334 0.050442
|
|
4 (T1U)--V 0.019334 0.050442
|
|
5 (T1U)--V 0.019334 0.050442
|
|
6 (A1G)--V 0.063646 0.113307
|
|
7 (T1U)--V 0.087800 0.159312
|
|
8 (T1U)--V 0.087800 0.159312
|
|
9 (T1U)--V 0.087800 0.159312
|
|
10 (T2G)--V 0.181890 0.209748
|
|
11 (EG)--V 0.181890 0.209748
|
|
12 (T2G)--V 0.181890 0.209748
|
|
13 (T2G)--V 0.181890 0.209748
|
|
14 (EG)--V 0.181890 0.209748
|
|
15 (T1U)--V 0.299445 0.441502
|
|
16 (T1U)--V 0.299445 0.441502
|
|
17 (T1U)--V 0.299445 0.441502
|
|
18 (A1G)--V 0.303136 0.532213
|
|
19 V 0.483951 0.517357
|
|
20 V 0.483951 0.517357
|
|
21 V 0.483951 0.517357
|
|
22 V 0.483951 0.517357
|
|
23 V 0.483951 0.517357
|
|
24 (A2U)--V 0.483951 0.517357
|
|
25 V 0.483951 0.517357
|
|
26 (EG)--V 0.574105 0.660087
|
|
27 (T2G)--V 0.574105 0.660087
|
|
28 (T2G)--V 0.574105 0.660087
|
|
29 (EG)--V 0.574105 0.660087
|
|
30 (T2G)--V 0.574105 0.660087
|
|
31 (T1U)--V 0.864159 1.184482
|
|
32 (T1U)--V 0.864159 1.184482
|
|
33 (T1U)--V 0.864159 1.184482
|
|
34 (A1G)--V 1.094422 1.841053
|
|
35 (T2G)--V 1.234213 1.309000
|
|
36 V 1.234213 1.309000
|
|
37 V 1.234213 1.309000
|
|
38 (T2G)--V 1.234213 1.309000
|
|
39 V 1.234213 1.309000
|
|
40 V 1.234213 1.309000
|
|
41 V 1.234213 1.309000
|
|
42 (T2G)--V 1.234213 1.309000
|
|
43 V 1.234213 1.309000
|
|
44 V 1.327070 1.452182
|
|
45 V 1.327070 1.452182
|
|
46 V 1.327070 1.452182
|
|
47 (A2U)--V 1.327070 1.452182
|
|
48 V 1.327070 1.452182
|
|
49 V 1.327070 1.452182
|
|
50 V 1.327070 1.452182
|
|
51 (T2G)--V 1.502403 1.750065
|
|
52 (EG)--V 1.502403 1.750065
|
|
53 (T2G)--V 1.502403 1.750065
|
|
54 (EG)--V 1.502403 1.750065
|
|
55 (T2G)--V 1.502403 1.750065
|
|
56 (T1U)--V 2.249876 2.934285
|
|
57 (T1U)--V 2.249876 2.934285
|
|
58 (T1U)--V 2.249876 2.934285
|
|
59 (A1G)--V 3.333940 5.247819
|
|
60 (T1U)--V 6.920646 8.826930
|
|
61 (T1U)--V 6.920646 8.826930
|
|
62 (T1U)--V 6.920646 8.826930
|
|
63 (T2G)--V 9.270777 10.720477
|
|
64 (T2G)--V 9.270777 10.720477
|
|
65 (T2G)--V 9.270777 10.720477
|
|
66 (EG)--V 9.270777 10.720477
|
|
67 (EG)--V 9.270777 10.720477
|
|
68 (A1G)--V 11.047725 16.249808
|
|
69 (T1U)--V 26.800462 32.528387
|
|
70 (T1U)--V 26.800462 32.528387
|
|
71 (T1U)--V 26.800462 32.528387
|
|
72 V 27.798759 30.079778
|
|
73 V 27.798759 30.079778
|
|
74 (A2U)--V 27.798759 30.079778
|
|
75 V 27.798759 30.079778
|
|
76 V 27.798759 30.079778
|
|
77 V 27.798759 30.079778
|
|
78 V 27.798759 30.079778
|
|
79 (T2G)--V 39.062604 43.431357
|
|
80 (T2G)--V 39.062604 43.431357
|
|
81 (T2G)--V 39.062604 43.431357
|
|
82 (EG)--V 39.062604 43.431357
|
|
83 (EG)--V 39.062604 43.431357
|
|
84 (A1G)--V 48.820262 69.109152
|
|
Total kinetic energy from orbitals= 7.641469770996D+00
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.16317 283.47303 101.15022 94.55642
|
|
--------------------------------------------------------
|
|
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 Li(7) 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 11:16:08 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Li1(2)\LOOS\09-Apr-2019\0\\
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Li\
|
|
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326952\MP2=-7.4722614\MP3
|
|
=-7.4758174\PUHF=-7.4326952\PMP2-0=-7.4722614\MP4SDQ=-7.4762579\CCSD=-
|
|
7.4763327\CCSD(T)=-7.4763676\RMSD=7.181e-09\PG=OH [O(Li1)]\\@
|
|
|
|
|
|
I WANT IT ALL - RICH, THIN, AND CHOCOLATE.
|
|
Job cpu time: 0 days 0 hours 0 minutes 16.4 seconds.
|
|
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:16:09 2019.
|