5807 lines
379 KiB
Plaintext
5807 lines
379 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=NaCl.inp
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Output=NaCl.out
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AtFile(1): Na.gbs
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AtFile(1): Cl.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44040/Gau-36438.inp" -scrdir="/mnt/beegfs/tmpdir/44040/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36439.
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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,Window=(7,0)) 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=91,37=7/1,4;
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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 13:25:38 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Na
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Cl 1 NaCl
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Variables:
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NaCl 2.36076
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NAtoms= 2 NQM= 2 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 2
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IAtWgt= 23 35
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AtmWgt= 22.9897697 34.9688527
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 -8.1650000
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NMagM= 2.2175200 0.8218740
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AtZNuc= 11.0000000 17.0000000
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Leave Link 101 at Tue Apr 9 13:25:38 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 11 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 2.360764
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---------------------------------------------------------------------
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Stoichiometry ClNa
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Framework group C*V[C*(NaCl)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 11 0 0.000000 0.000000 -1.433321
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2 17 0 0.000000 0.000000 0.927443
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
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Leave Link 202 at Tue Apr 9 13:25:38 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 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= 1.8061800000D-05
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Exponent= 6.3340000000D+04 Coefficients= 1.4043000000D-04
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Exponent= 1.4410000000D+04 Coefficients= 7.3843800000D-04
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Exponent= 4.0770000000D+03 Coefficients= 3.1118200000D-03
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Exponent= 1.3280000000D+03 Coefficients= 1.1208100000D-02
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Exponent= 4.7860000000D+02 Coefficients= 3.5282800000D-02
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Exponent= 1.8620000000D+02 Coefficients= 9.5989700000D-02
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Exponent= 7.6920000000D+01 Coefficients= 2.1373500000D-01
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Exponent= 3.3320000000D+01 Coefficients= 3.4868800000D-01
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Exponent= 1.5000000000D+01 Coefficients= 3.2456600000D-01
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Exponent= 6.8690000000D+00 Coefficients= 1.1263300000D-01
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Exponent= 2.6830000000D+00 Coefficients= 7.0679700000D-03
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Exponent= 1.1090000000D+00 Coefficients= 5.9801000000D-04
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Exponent= 6.0150000000D-02 Coefficients= -5.3087000000D-06
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S 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= -4.4065300000D-06
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Exponent= 6.3340000000D+04 Coefficients= -3.4344300000D-05
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Exponent= 1.4410000000D+04 Coefficients= -1.8011400000D-04
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Exponent= 4.0770000000D+03 Coefficients= -7.6390000000D-04
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Exponent= 1.3280000000D+03 Coefficients= -2.7524800000D-03
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Exponent= 4.7860000000D+02 Coefficients= -8.8601600000D-03
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Exponent= 1.8620000000D+02 Coefficients= -2.4793900000D-02
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Exponent= 7.6920000000D+01 Coefficients= -6.0599500000D-02
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Exponent= 3.3320000000D+01 Coefficients= -1.1644600000D-01
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Exponent= 1.5000000000D+01 Coefficients= -1.6243700000D-01
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Exponent= 6.8690000000D+00 Coefficients= -4.3889100000D-02
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Exponent= 2.6830000000D+00 Coefficients= 3.3791700000D-01
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Exponent= 1.1090000000D+00 Coefficients= 5.6134700000D-01
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Exponent= 6.0150000000D-02 Coefficients= 4.0675400000D-03
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S 14 1.00
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Exponent= 4.2300000000D+05 Coefficients= 6.6301900000D-07
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Exponent= 6.3340000000D+04 Coefficients= 5.1576900000D-06
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Exponent= 1.4410000000D+04 Coefficients= 2.7125000000D-05
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Exponent= 4.0770000000D+03 Coefficients= 1.1463500000D-04
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Exponent= 1.3280000000D+03 Coefficients= 4.1511800000D-04
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Exponent= 4.7860000000D+02 Coefficients= 1.3297800000D-03
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Exponent= 1.8620000000D+02 Coefficients= 3.7559500000D-03
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Exponent= 7.6920000000D+01 Coefficients= 9.1402500000D-03
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Exponent= 3.3320000000D+01 Coefficients= 1.7985900000D-02
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Exponent= 1.5000000000D+01 Coefficients= 2.5147700000D-02
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Exponent= 6.8690000000D+00 Coefficients= 7.6352200000D-03
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Exponent= 2.6830000000D+00 Coefficients= -6.1458900000D-02
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Exponent= 1.1090000000D+00 Coefficients= -1.1572100000D-01
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Exponent= 6.0150000000D-02 Coefficients= 6.2640600000D-01
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S 1 1.00
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Exponent= 4.5400000000D-01 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 2.3820000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 4.1890000000D+00 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 6.2600000000D-01 Coefficients= 1.0000000000D+00
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P 8 1.00
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Exponent= 2.4330000000D+02 Coefficients= 2.2439200000D-03
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Exponent= 5.7390000000D+01 Coefficients= 1.7399700000D-02
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Exponent= 1.8100000000D+01 Coefficients= 7.7412500000D-02
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Exponent= 6.5750000000D+00 Coefficients= 2.1910200000D-01
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Exponent= 2.5210000000D+00 Coefficients= 3.7852200000D-01
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Exponent= 9.6070000000D-01 Coefficients= 3.9490200000D-01
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Exponent= 3.5120000000D-01 Coefficients= 1.6042400000D-01
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Exponent= 9.8270000000D-02 Coefficients= 2.3331100000D-03
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P 8 1.00
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Exponent= 2.4330000000D+02 Coefficients= -2.2240100000D-04
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Exponent= 5.7390000000D+01 Coefficients= -1.7427700000D-03
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Exponent= 1.8100000000D+01 Coefficients= -7.7545600000D-03
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Exponent= 6.5750000000D+00 Coefficients= -2.2518700000D-02
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Exponent= 2.5210000000D+00 Coefficients= -3.8433000000D-02
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Exponent= 9.6070000000D-01 Coefficients= -4.5017700000D-02
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Exponent= 3.5120000000D-01 Coefficients= -1.9213200000D-02
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Exponent= 9.8270000000D-02 Coefficients= 1.8269700000D-01
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P 1 1.00
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Exponent= 3.7340000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.5000000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 1.5690000000D+00 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 5.1200000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.3670000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 6.3600000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 5.4040000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.5300000000D+00 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 1.3970000000D-01 Coefficients= 1.0000000000D+00
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F 1 1.00
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Exponent= 3.4650000000D+00 Coefficients= 1.0000000000D+00
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****
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Centers: 2
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S 13 1.00
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Exponent= 4.5610000000D+05 Coefficients= 4.9297000000D-05
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Exponent= 6.8330000000D+04 Coefficients= 3.8302900000D-04
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Exponent= 1.5550000000D+04 Coefficients= 2.0085400000D-03
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Exponent= 4.4050000000D+03 Coefficients= 8.3855800000D-03
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Exponent= 1.4390000000D+03 Coefficients= 2.9470300000D-02
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Exponent= 5.2040000000D+02 Coefficients= 8.7832500000D-02
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Exponent= 2.0310000000D+02 Coefficients= 2.1147300000D-01
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Exponent= 8.3960000000D+01 Coefficients= 3.6536400000D-01
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Exponent= 3.6200000000D+01 Coefficients= 3.4088400000D-01
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Exponent= 1.5830000000D+01 Coefficients= 1.0213300000D-01
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Exponent= 6.3340000000D+00 Coefficients= 3.1167500000D-03
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Exponent= 2.6940000000D+00 Coefficients= 1.0575100000D-03
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Exponent= 4.3130000000D-01 Coefficients= 1.5613600000D-04
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S 13 1.00
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Exponent= 4.5610000000D+05 Coefficients= -1.3830400000D-05
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Exponent= 6.8330000000D+04 Coefficients= -1.0727900000D-04
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Exponent= 1.5550000000D+04 Coefficients= -5.6508300000D-04
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Exponent= 4.4050000000D+03 Coefficients= -2.3613500000D-03
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Exponent= 1.4390000000D+03 Coefficients= -8.4588600000D-03
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Exponent= 5.2040000000D+02 Coefficients= -2.5963800000D-02
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|
Exponent= 2.0310000000D+02 Coefficients= -6.8636200000D-02
|
|
Exponent= 8.3960000000D+01 Coefficients= -1.4187400000D-01
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|
Exponent= 3.6200000000D+01 Coefficients= -1.9931900000D-01
|
|
Exponent= 1.5830000000D+01 Coefficients= -1.9566200000D-02
|
|
Exponent= 6.3340000000D+00 Coefficients= 4.9974100000D-01
|
|
Exponent= 2.6940000000D+00 Coefficients= 5.6373600000D-01
|
|
Exponent= 4.3130000000D-01 Coefficients= -8.3509100000D-03
|
|
S 13 1.00
|
|
Exponent= 4.5610000000D+05 Coefficients= 4.1854600000D-06
|
|
Exponent= 6.8330000000D+04 Coefficients= 3.2439500000D-05
|
|
Exponent= 1.5550000000D+04 Coefficients= 1.7110500000D-04
|
|
Exponent= 4.4050000000D+03 Coefficients= 7.1417600000D-04
|
|
Exponent= 1.4390000000D+03 Coefficients= 2.5670500000D-03
|
|
Exponent= 5.2040000000D+02 Coefficients= 7.8855200000D-03
|
|
Exponent= 2.0310000000D+02 Coefficients= 2.1086700000D-02
|
|
Exponent= 8.3960000000D+01 Coefficients= 4.4226400000D-02
|
|
Exponent= 3.6200000000D+01 Coefficients= 6.5167000000D-02
|
|
Exponent= 1.5830000000D+01 Coefficients= 6.0301200000D-03
|
|
Exponent= 6.3340000000D+00 Coefficients= -2.0649500000D-01
|
|
Exponent= 2.6940000000D+00 Coefficients= -4.0587100000D-01
|
|
Exponent= 4.3130000000D-01 Coefficients= 7.2566100000D-01
|
|
S 1 1.00
|
|
Exponent= 9.7680000000D-01 Coefficients= 1.0000000000D+00
|
|
S 1 1.00
|
|
Exponent= 1.6250000000D-01 Coefficients= 1.0000000000D+00
|
|
P 7 1.00
|
|
Exponent= 6.6330000000D+02 Coefficients= 2.4044800000D-03
|
|
Exponent= 1.5680000000D+02 Coefficients= 1.9214800000D-02
|
|
Exponent= 4.9980000000D+01 Coefficients= 8.8509700000D-02
|
|
Exponent= 1.8420000000D+01 Coefficients= 2.5602000000D-01
|
|
Exponent= 7.2400000000D+00 Coefficients= 4.3692700000D-01
|
|
Exponent= 2.9220000000D+00 Coefficients= 3.5033400000D-01
|
|
Exponent= 3.8180000000D-01 Coefficients= -4.5842300000D-03
|
|
P 7 1.00
|
|
Exponent= 6.6330000000D+02 Coefficients= -6.5214500000D-04
|
|
Exponent= 1.5680000000D+02 Coefficients= -5.1944500000D-03
|
|
Exponent= 4.9980000000D+01 Coefficients= -2.4693800000D-02
|
|
Exponent= 1.8420000000D+01 Coefficients= -7.2816700000D-02
|
|
Exponent= 7.2400000000D+00 Coefficients= -1.3403000000D-01
|
|
Exponent= 2.9220000000D+00 Coefficients= -9.4774200000D-02
|
|
Exponent= 3.8180000000D-01 Coefficients= 5.6466700000D-01
|
|
P 1 1.00
|
|
Exponent= 1.0220000000D+00 Coefficients= 1.0000000000D+00
|
|
P 1 1.00
|
|
Exponent= 1.3010000000D-01 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 1.0460000000D+00 Coefficients= 1.0000000000D+00
|
|
D 1 1.00
|
|
Exponent= 3.4400000000D-01 Coefficients= 1.0000000000D+00
|
|
F 1 1.00
|
|
Exponent= 7.0600000000D-01 Coefficients= 1.0000000000D+00
|
|
****
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 26 primitive shells out of 132 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 12 bf 1 - 1 0.000000000000 0.000000000000 -2.708584379981
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0.4230000000D+06 0.1806633663D-04
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0.6334000000D+05 0.1404653610D-03
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0.1441000000D+05 0.7386234306D-03
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0.4077000000D+04 0.3112606613D-02
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0.1328000000D+04 0.1121093439D-01
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0.4786000000D+03 0.3529193050D-01
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0.1862000000D+03 0.9601527433D-01
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0.7692000000D+02 0.2137976842D+00
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0.3332000000D+02 0.3488089869D+00
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0.1500000000D+02 0.3247361511D+00
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0.6869000000D+01 0.1126787738D+00
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0.2683000000D+01 0.6708051710D-02
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Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 -2.708584379981
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0.1441000000D+05 0.1412362109D-05
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0.1328000000D+04 -0.1329351083D-05
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0.4786000000D+03 -0.2421566066D-03
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0.1862000000D+03 -0.1498404072D-02
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0.7692000000D+02 -0.9903755099D-02
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0.3332000000D+02 -0.3757682336D-01
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0.1500000000D+02 -0.1008063813D+00
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0.6869000000D+01 -0.1978746630D-01
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0.2683000000D+01 0.4137681560D+00
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0.1109000000D+01 0.6841266772D+00
|
|
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1328000000D+04 0.3268366361D-05
|
|
0.4786000000D+03 -0.8866438771D-05
|
|
0.7692000000D+02 -0.2997176206D-03
|
|
0.3332000000D+02 -0.5982616368D-03
|
|
0.1500000000D+02 -0.2569340336D-02
|
|
0.6869000000D+01 0.9374788683D-03
|
|
0.2683000000D+01 -0.1634511811D-02
|
|
0.1109000000D+01 -0.2472541237D-01
|
|
0.6015000000D-01 0.1007247249D+01
|
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.708584379981
|
|
0.4540000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.708584379981
|
|
0.2382000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.708584379981
|
|
0.4189000000D+01 0.1000000000D+01
|
|
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 -2.708584379981
|
|
0.6260000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 -2.708584379981
|
|
0.2433000000D+03 0.2245300678D-02
|
|
0.5739000000D+02 0.1741063875D-01
|
|
0.1810000000D+02 0.7746117816D-01
|
|
0.6575000000D+01 0.2192470596D+00
|
|
0.2521000000D+01 0.3787666021D+00
|
|
0.9607000000D+00 0.3952199963D+00
|
|
0.3512000000D+00 0.1605649911D+00
|
|
Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 -2.708584379981
|
|
0.5739000000D+02 -0.1016218231D-03
|
|
0.1810000000D+02 -0.4568732466D-03
|
|
0.6575000000D+01 -0.4473652440D-02
|
|
0.2521000000D+01 -0.5107454228D-02
|
|
0.9607000000D+00 -0.3275057616D-01
|
|
0.3512000000D+00 -0.1846024484D-01
|
|
0.9827000000D-01 0.1019243986D+01
|
|
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 -2.708584379981
|
|
0.3734000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1500000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1569000000D+01 0.1000000000D+01
|
|
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 -2.708584379981
|
|
0.5120000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1367000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 -2.708584379981
|
|
0.6360000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 -2.708584379981
|
|
0.5404000000D+01 0.1000000000D+01
|
|
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1530000000D+01 0.1000000000D+01
|
|
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 -2.708584379981
|
|
0.1397000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 -2.708584379981
|
|
0.3465000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 20 S 11 bf 60 - 60 0.000000000000 0.000000000000 1.752613422340
|
|
0.4561000000D+06 0.4931994985D-04
|
|
0.6833000000D+05 0.3832069654D-03
|
|
0.1555000000D+05 0.2009478163D-02
|
|
0.4405000000D+04 0.8389501239D-02
|
|
0.1439000000D+04 0.2948439504D-01
|
|
0.5204000000D+03 0.8787599478D-01
|
|
0.2031000000D+03 0.2115897588D+00
|
|
0.8396000000D+02 0.3656115542D+00
|
|
0.3620000000D+02 0.3412463495D+00
|
|
0.1583000000D+02 0.1021625703D+00
|
|
0.6334000000D+01 0.2142500341D-02
|
|
Atom Cl2 Shell 21 S 9 bf 61 - 61 0.000000000000 0.000000000000 1.752613422340
|
|
0.4405000000D+04 -0.2204447291D-05
|
|
0.1439000000D+04 -0.1711436735D-03
|
|
0.5204000000D+03 -0.1279090931D-02
|
|
0.2031000000D+03 -0.9329228843D-02
|
|
0.8396000000D+02 -0.3989041931D-01
|
|
0.3620000000D+02 -0.1055355078D+00
|
|
0.1583000000D+02 0.9362179729D-02
|
|
0.6334000000D+01 0.5105109260D+00
|
|
0.2694000000D+01 0.5731504921D+00
|
|
Atom Cl2 Shell 22 S 8 bf 62 - 62 0.000000000000 0.000000000000 1.752613422340
|
|
0.1439000000D+04 0.4124162199D-05
|
|
0.2031000000D+03 0.2104155934D-03
|
|
0.8396000000D+02 0.8480710786D-03
|
|
0.3620000000D+02 0.4599171473D-02
|
|
0.1583000000D+02 0.4508898864D-03
|
|
0.6334000000D+01 -0.7367222261D-01
|
|
0.2694000000D+01 -0.3620654654D+00
|
|
0.4313000000D+00 0.1166145419D+01
|
|
Atom Cl2 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 1.752613422340
|
|
0.9768000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 1.752613422340
|
|
0.1625000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 25 P 6 bf 65 - 67 0.000000000000 0.000000000000 1.752613422340
|
|
0.6633000000D+03 0.2472064066D-02
|
|
0.1568000000D+03 0.1975502338D-01
|
|
0.4998000000D+02 0.9099173548D-01
|
|
0.1842000000D+02 0.2631878341D+00
|
|
0.7240000000D+01 0.4490780732D+00
|
|
0.2922000000D+01 0.3601830723D+00
|
|
Atom Cl2 Shell 26 P 6 bf 68 - 70 0.000000000000 0.000000000000 1.752613422340
|
|
0.1568000000D+03 0.3027166250D-04
|
|
0.4998000000D+02 -0.1225086593D-02
|
|
0.1842000000D+02 -0.6015248783D-02
|
|
0.7240000000D+01 -0.2764176479D-01
|
|
0.2922000000D+01 0.4338088816D-03
|
|
0.3818000000D+00 0.1003073285D+01
|
|
Atom Cl2 Shell 27 P 1 bf 71 - 73 0.000000000000 0.000000000000 1.752613422340
|
|
0.1022000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 28 P 1 bf 74 - 76 0.000000000000 0.000000000000 1.752613422340
|
|
0.1301000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 29 D 1 bf 77 - 81 0.000000000000 0.000000000000 1.752613422340
|
|
0.1046000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 30 D 1 bf 82 - 86 0.000000000000 0.000000000000 1.752613422340
|
|
0.3440000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 31 F 1 bf 87 - 93 0.000000000000 0.000000000000 1.752613422340
|
|
0.7060000000D+00 0.1000000000D+01
|
|
There are 49 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 9 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 25 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 25 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 40 symmetry adapted basis functions of A1 symmetry.
|
|
There are 9 symmetry adapted basis functions of A2 symmetry.
|
|
There are 22 symmetry adapted basis functions of B1 symmetry.
|
|
There are 22 symmetry adapted basis functions of B2 symmetry.
|
|
93 basis functions, 227 primitive gaussians, 108 cartesian basis functions
|
|
14 alpha electrons 14 beta electrons
|
|
nuclear repulsion energy 41.9169936609 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 93 RedAO= T EigKep= 3.26D-03 NBF= 40 9 22 22
|
|
NBsUse= 93 1.00D-06 EigRej= -1.00D+00 NBFU= 40 9 22 22
|
|
Leave Link 302 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 9 13:25:38 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.50D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -620.833685965800
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
(PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
|
(PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (SG)
|
|
The electronic state of the initial guess is 1-SG.
|
|
Leave Link 401 at Tue Apr 9 13:25:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12082425.
|
|
IVT= 55071 IEndB= 55071 NGot= 33554432 MDV= 28566849
|
|
LenX= 28566849 LenY= 28554744
|
|
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= 4371 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -621.391866555058
|
|
DIIS: error= 6.83D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -621.391866555058 IErMin= 1 ErrMin= 6.83D-02
|
|
ErrMax= 6.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-01 BMatP= 2.96D-01
|
|
IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.294 Goal= None Shift= 0.000
|
|
GapD= 0.294 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=2.68D-03 MaxDP=6.53D-02 OVMax= 7.28D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -621.423971180393 Delta-E= -0.032104625335 Rises=F Damp=T
|
|
DIIS: error= 3.59D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -621.423971180393 IErMin= 2 ErrMin= 3.59D-02
|
|
ErrMax= 3.59D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-02 BMatP= 2.96D-01
|
|
IDIUse=3 WtCom= 6.41D-01 WtEn= 3.59D-01
|
|
Coeff-Com: -0.955D+00 0.195D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.612D+00 0.161D+01
|
|
Gap= 0.341 Goal= None Shift= 0.000
|
|
RMSDP=1.29D-03 MaxDP=3.38D-02 DE=-3.21D-02 OVMax= 2.20D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -621.454338717382 Delta-E= -0.030367536989 Rises=F Damp=F
|
|
DIIS: error= 1.74D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -621.454338717382 IErMin= 3 ErrMin= 1.74D-03
|
|
ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-04 BMatP= 7.65D-02
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02
|
|
Coeff-Com: -0.111D+00 0.199D+00 0.912D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.109D+00 0.196D+00 0.914D+00
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-04 MaxDP=1.82D-03 DE=-3.04D-02 OVMax= 2.58D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -621.454442050879 Delta-E= -0.000103333497 Rises=F Damp=F
|
|
DIIS: error= 1.53D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -621.454442050879 IErMin= 4 ErrMin= 1.53D-04
|
|
ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 2.12D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
|
|
Coeff-Com: 0.750D-02-0.159D-01-0.573D-01 0.107D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.749D-02-0.158D-01-0.572D-01 0.107D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=2.62D-05 MaxDP=5.43D-04 DE=-1.03D-04 OVMax= 9.09D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -621.454444484948 Delta-E= -0.000002434069 Rises=F Damp=F
|
|
DIIS: error= 3.45D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -621.454444484948 IErMin= 5 ErrMin= 3.45D-05
|
|
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-08 BMatP= 1.75D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01
|
|
Coeff: 0.505D-03-0.627D-03-0.375D-02-0.141D+00 0.114D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=7.52D-06 MaxDP=1.48D-04 DE=-2.43D-06 OVMax= 3.61D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -621.454444722861 Delta-E= -0.000000237913 Rises=F Damp=F
|
|
DIIS: error= 1.42D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -621.454444722861 IErMin= 6 ErrMin= 1.42D-05
|
|
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-09 BMatP= 8.90D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01
|
|
Coeff: -0.218D-03 0.531D-03 0.196D-02-0.562D-01 0.160D-01 0.104D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=2.29D-06 MaxDP=5.73D-05 DE=-2.38D-07 OVMax= 1.26D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -621.454444744752 Delta-E= -0.000000021892 Rises=F Damp=F
|
|
DIIS: error= 2.73D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -621.454444744752 IErMin= 7 ErrMin= 2.73D-06
|
|
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-10 BMatP= 6.79D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: -0.188D-04-0.857D-05 0.169D-03 0.193D-01-0.100D+00-0.117D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=7.53D-07 MaxDP=1.99D-05 DE=-2.19D-08 OVMax= 4.24D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -621.454444746500 Delta-E= -0.000000001748 Rises=F Damp=F
|
|
DIIS: error= 4.13D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -621.454444746500 IErMin= 8 ErrMin= 4.13D-07
|
|
ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 5.07D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02
|
|
Coeff-Com: -0.143D+00 0.114D+01
|
|
Coeff: 0.276D-04-0.503D-04-0.160D-03-0.119D-03 0.101D-01-0.995D-02
|
|
Coeff: -0.143D+00 0.114D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=8.97D-08 MaxDP=2.27D-06 DE=-1.75D-09 OVMax= 5.06D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -621.454444746528 Delta-E= -0.000000000028 Rises=F Damp=F
|
|
DIIS: error= 1.42D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -621.454444746528 IErMin= 9 ErrMin= 1.42D-07
|
|
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.76D-13 BMatP= 1.09D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02
|
|
Coeff-Com: -0.999D-01 0.142D+00 0.943D+00
|
|
Coeff: 0.324D-05-0.349D-05-0.441D-05-0.132D-02 0.735D-02 0.836D-02
|
|
Coeff: -0.999D-01 0.142D+00 0.943D+00
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=1.97D-08 MaxDP=4.32D-07 DE=-2.82D-11 OVMax= 1.10D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -621.454444746530 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.53D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -621.454444746530 IErMin=10 ErrMin= 3.53D-08
|
|
ErrMax= 3.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-14 BMatP= 9.76D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04
|
|
Coeff-Com: 0.127D-01-0.555D-01-0.103D+00 0.115D+01
|
|
Coeff: -0.965D-06 0.167D-05 0.185D-05 0.106D-03-0.986D-03-0.460D-04
|
|
Coeff: 0.127D-01-0.555D-01-0.103D+00 0.115D+01
|
|
Gap= 0.336 Goal= None Shift= 0.000
|
|
RMSDP=4.79D-09 MaxDP=1.16D-07 DE=-1.59D-12 OVMax= 3.57D-07
|
|
|
|
SCF Done: E(ROHF) = -621.454444747 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.48D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 6.214797698940D+02 PE=-1.570671766857D+03 EE= 2.858205585554D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 13:25:41 2019, MaxMem= 33554432 cpu: 2.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 7 93
|
|
NBasis= 93 NAE= 14 NBE= 14 NFC= 6 NFV= 0
|
|
NROrb= 87 NOA= 8 NOB= 8 NVA= 79 NVB= 79
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12861625D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12861625D+02
|
|
|
|
Singles contribution to E2= -0.6421360943D-14
|
|
Leave Link 801 at Tue Apr 9 13:25:42 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 8 LenV= 33105470
|
|
LASXX= 628014 LTotXX= 628014 LenRXX= 628014
|
|
LTotAB= 660540 MaxLAS= 4096656 LenRXY= 4096656
|
|
NonZer= 4261608 LenScr= 6815744 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11540414
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(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= 8 LenV= 33105470
|
|
LASXX= 628014 LTotXX= 628014 LenRXX= 4096656
|
|
LTotAB= 543572 MaxLAS= 4096656 LenRXY= 543572
|
|
NonZer= 4261608 LenScr= 6815744 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 11455972
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 8.
|
|
(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 = 0.1343328221D-01 E2= -0.5990728901D-01
|
|
alpha-beta T2 = 0.7227580258D-01 E2= -0.3452369166D+00
|
|
beta-beta T2 = 0.1343328221D-01 E2= -0.5990728901D-01
|
|
ANorm= 0.1048399908D+01
|
|
E2 = -0.4650514946D+00 EUMP2 = -0.62191949624113D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.62145444475D+03 E(PMP2)= -0.62191949624D+03
|
|
Leave Link 804 at Tue Apr 9 13:25:49 2019, MaxMem= 33554432 cpu: 6.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
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=12028842.
|
|
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= 4371 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= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
MP4(R+Q)= 0.27524305D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.6169134D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4582214321
|
|
E3= -0.20592437D-01 EROMP3= -0.62194008868D+03
|
|
E4(SDQ)= 0.49912187D-03 ROMP4(SDQ)= -0.62193958956D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.45811963 E(Corr)= -621.91256437
|
|
NORM(A)= 0.10459790D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 2.4203496D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4642172580
|
|
DE(Corr)= -0.47850404 E(CORR)= -621.93294879 Delta=-2.04D-02
|
|
NORM(A)= 0.10477012D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.8280025D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4800558582
|
|
DE(Corr)= -0.48000232 E(CORR)= -621.93444707 Delta=-1.50D-03
|
|
NORM(A)= 0.10529883D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 4.8746714D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4857709643
|
|
DE(Corr)= -0.48344014 E(CORR)= -621.93788489 Delta=-3.44D-03
|
|
NORM(A)= 0.10554063D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.5084555D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4836941720
|
|
DE(Corr)= -0.48490522 E(CORR)= -621.93934996 Delta=-1.47D-03
|
|
NORM(A)= 0.10546815D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 9.4901097D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4846625884
|
|
DE(Corr)= -0.48443117 E(CORR)= -621.93887591 Delta= 4.74D-04
|
|
NORM(A)= 0.10551225D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.5197682D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4846584888
|
|
DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-2.28D-04
|
|
NORM(A)= 0.10551364D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 7.2142890D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4846585560
|
|
DE(Corr)= -0.48466096 E(CORR)= -621.93910571 Delta=-1.88D-06
|
|
NORM(A)= 0.10551385D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.9724038D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4846592605
|
|
DE(Corr)= -0.48465892 E(CORR)= -621.93910367 Delta= 2.04D-06
|
|
NORM(A)= 0.10551388D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 9.3550452D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4846589442
|
|
DE(Corr)= -0.48465908 E(CORR)= -621.93910383 Delta=-1.58D-07
|
|
NORM(A)= 0.10551389D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 3.7393135D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4846591663
|
|
DE(Corr)= -0.48465912 E(CORR)= -621.93910386 Delta=-3.46D-08
|
|
NORM(A)= 0.10551387D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 1.0189562D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4846591789
|
|
DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-5.20D-08
|
|
NORM(A)= 0.10551387D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
|
NAB= 64 NAA= 28 NBB= 28.
|
|
Norm of the A-vectors is 3.9143857D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4846591706
|
|
DE(Corr)= -0.48465917 E(CORR)= -621.93910392 Delta=-9.58D-10
|
|
NORM(A)= 0.10551387D+01
|
|
CI/CC converged in 13 iterations to DelEn=-9.58D-10 Conv= 1.00D-07 ErrA1= 3.91D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.01D-02
|
|
Time for triples= 58.45 seconds.
|
|
T4(CCSD)= -0.11609993D-01
|
|
T5(CCSD)= 0.15113744D-03
|
|
CCSD(T)= -0.62195056277D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 13:31:06 2019, MaxMem= 33554432 cpu: 74.3
|
|
(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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (SG) (PI) (PI)
|
|
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI)
|
|
(DLTA) (DLTA) (SG) (DLTA) (DLTA) (PHI) (PHI) (SG)
|
|
(PI) (PI) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI)
|
|
(PI) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI) (PI)
|
|
(SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
|
|
(SG) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
|
(PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -104.70070 -40.50198 -10.42652 -7.89268 -7.89244
|
|
Alpha occ. eigenvalues -- -7.89244 -2.82148 -1.54452 -1.54420 -1.54420
|
|
Alpha occ. eigenvalues -- -0.94077 -0.36904 -0.35224 -0.35224
|
|
Alpha virt. eigenvalues -- -0.01614 0.02428 0.02428 0.04361 0.08679
|
|
Alpha virt. eigenvalues -- 0.08679 0.09778 0.13835 0.16293 0.16293
|
|
Alpha virt. eigenvalues -- 0.20242 0.20242 0.23698 0.30181 0.30181
|
|
Alpha virt. eigenvalues -- 0.35635 0.48000 0.48000 0.49871 0.49871
|
|
Alpha virt. eigenvalues -- 0.50491 0.53585 0.53585 0.54684 0.54684
|
|
Alpha virt. eigenvalues -- 0.55714 0.59416 0.59416 0.67658 0.67658
|
|
Alpha virt. eigenvalues -- 0.78337 0.83726 0.83726 0.92493 1.04104
|
|
Alpha virt. eigenvalues -- 1.04104 1.06454 1.42326 1.69962 1.69962
|
|
Alpha virt. eigenvalues -- 1.74536 2.39138 2.39138 2.46648 2.46648
|
|
Alpha virt. eigenvalues -- 2.49656 2.52733 2.52733 2.54793 2.54793
|
|
Alpha virt. eigenvalues -- 2.65226 2.65226 2.69045 2.75484 2.75484
|
|
Alpha virt. eigenvalues -- 2.93202 3.46829 3.46829 3.48918 3.48918
|
|
Alpha virt. eigenvalues -- 3.55398 4.93854 5.70464 8.36116 8.36116
|
|
Alpha virt. eigenvalues -- 8.47223 12.45875 12.45875 12.46078 12.46078
|
|
Alpha virt. eigenvalues -- 12.46266 12.46266 12.46517 14.66941 14.66941
|
|
Alpha virt. eigenvalues -- 14.67773 14.67773 14.70924 25.49413
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -104.70070 -40.50198 -10.42652 -7.89268 -7.89244
|
|
1 1 Na 1S 0.00000 0.99973 0.00001 -0.00003 0.00000
|
|
2 2S 0.00000 0.00086 0.00006 -0.00018 0.00000
|
|
3 3S 0.00005 0.00001 -0.00119 -0.00216 0.00000
|
|
4 4S -0.00002 0.00016 0.00055 0.00061 0.00000
|
|
5 5S -0.00001 0.00000 0.00009 0.00029 0.00000
|
|
6 6S 0.00000 0.00003 -0.00002 0.00002 0.00000
|
|
7 7S 0.00002 0.00005 -0.00053 0.00004 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.00037 -0.00001 -0.00004 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00004 0.00003 -0.00092 -0.00252 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.00042
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00001 -0.00001 -0.00037 0.00012 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00012 -0.00013 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00025 -0.00005 -0.00001 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00007 0.00001 0.00020 0.00000
|
|
26 14D 0 0.00002 0.00001 -0.00034 -0.00183 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00001 0.00000 -0.00037 -0.00027 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00055
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00001
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 -0.00001 0.00005 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00001 0.00000 -0.00017 -0.00117 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00002
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.99953 0.00000 -0.28122 -0.00038 0.00000
|
|
61 2S 0.00198 0.00000 0.97814 0.00118 0.00000
|
|
62 3S 0.00020 0.00000 -0.00846 -0.00091 0.00000
|
|
63 4S -0.00042 0.00000 0.07993 -0.00018 0.00000
|
|
64 5S -0.00015 -0.00002 0.00482 0.00386 0.00000
|
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65 6PX 0.00000 0.00000 0.00000 0.00000 0.97306
|
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66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 6PZ -0.00002 0.00000 -0.00107 0.97289 0.00000
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68 7PX 0.00000 0.00000 0.00000 0.00000 -0.00573
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69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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70 7PZ -0.00001 0.00001 0.00013 -0.00651 0.00000
|
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71 8PX 0.00000 0.00000 0.00000 0.00000 0.05821
|
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72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8PZ 0.00001 0.00000 -0.00031 0.05871 0.00000
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74 9PX 0.00000 0.00000 0.00000 0.00000 0.00227
|
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75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9PZ 0.00004 0.00001 -0.00094 0.00061 0.00000
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77 10D 0 0.00000 0.00000 -0.00001 -0.00031 0.00000
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78 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00011
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79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 11D 0 -0.00001 0.00000 0.00020 0.00058 0.00000
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83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 12F 0 0.00000 0.00000 -0.00003 -0.00001 0.00000
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88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
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89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
|
|
O O O O O
|
|
Eigenvalues -- -7.89244 -2.82148 -1.54452 -1.54420 -1.54420
|
|
1 1 Na 1S 0.00000 -0.24530 -0.00380 0.00000 0.00000
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|
2 2S 0.00000 0.81958 0.01477 0.00000 0.00000
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|
3 3S 0.00000 0.00231 -0.01015 0.00000 0.00000
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|
4 4S 0.00000 0.24627 -0.01301 0.00000 0.00000
|
|
5 5S 0.00000 -0.00093 0.00282 0.00000 0.00000
|
|
6 6S 0.00000 -0.00012 0.00045 0.00000 0.00000
|
|
7 7S 0.00000 0.00030 0.01022 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.99862
|
|
9 8PY 0.00000 0.00000 0.00000 0.99862 0.00000
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10 8PZ 0.00000 -0.00787 0.99912 0.00000 0.00000
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|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00062
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|
12 9PY 0.00002 0.00000 0.00000 0.00062 0.00000
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13 9PZ 0.00000 -0.00183 -0.00537 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00197
|
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15 10PY -0.00042 0.00000 0.00000 0.00197 0.00000
|
|
16 10PZ 0.00000 0.00049 0.00156 0.00000 0.00000
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|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.00086
|
|
18 11PY 0.00007 0.00000 0.00000 -0.00086 0.00000
|
|
19 11PZ 0.00000 -0.00008 -0.00030 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00010
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|
21 12PY 0.00001 0.00000 0.00000 -0.00010 0.00000
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|
22 12PZ 0.00000 -0.00123 -0.00087 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
24 13PY -0.00004 0.00000 0.00000 0.00150 0.00000
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|
25 13PZ 0.00000 -0.00407 -0.00005 0.00000 0.00000
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|
26 14D 0 0.00000 -0.00142 -0.00834 0.00000 0.00000
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|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00517
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28 14D-1 0.00023 0.00000 0.00000 -0.00517 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00039 0.00134 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00229
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33 15D-1 -0.00055 0.00000 0.00000 0.00229 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00003 -0.00018 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00013
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38 16D-1 0.00001 0.00000 0.00000 -0.00013 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 -0.00053 -0.00413 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00353
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43 17D-1 -0.00002 0.00000 0.00000 -0.00353 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 -0.00039 -0.00245 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.00069
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48 18F-1 0.00002 0.00000 0.00000 -0.00069 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 -0.00001 -0.00014 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.00012
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55 19F-1 0.00000 0.00000 0.00000 -0.00012 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00000 0.00014 0.00188 0.00000 0.00000
|
|
61 2S 0.00000 -0.00056 -0.00719 0.00000 0.00000
|
|
62 3S 0.00000 0.00066 0.01211 0.00000 0.00000
|
|
63 4S 0.00000 -0.00014 0.00081 0.00000 0.00000
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|
64 5S 0.00000 0.00225 0.01636 0.00000 0.00000
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 -0.00059
|
|
66 6PY 0.97306 0.00000 0.00000 -0.00059 0.00000
|
|
67 6PZ 0.00000 0.00047 0.00411 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00192
|
|
69 7PY -0.00573 0.00000 0.00000 0.00192 0.00000
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|
70 7PZ 0.00000 -0.00152 -0.00973 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
72 8PY 0.05821 0.00000 0.00000 0.00028 0.00000
|
|
73 8PZ 0.00000 -0.00012 -0.00303 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
75 9PY 0.00227 0.00000 0.00000 0.00077 0.00000
|
|
76 9PZ 0.00000 -0.00117 -0.00602 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00014 0.00150 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
79 10D-1 -0.00011 0.00000 0.00000 -0.00018 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
82 11D 0 0.00000 0.00079 0.00175 0.00000 0.00000
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|
83 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00145
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.00145 0.00000
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|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 12F 0 0.00000 -0.00016 -0.00025 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
89 12F-1 0.00002 0.00000 0.00000 0.00031 0.00000
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|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 12 13 14 15
|
|
O O O O V
|
|
Eigenvalues -- -0.94077 -0.36904 -0.35224 -0.35224 -0.01614
|
|
1 1 Na 1S 0.00592 -0.01704 0.00000 0.00000 0.01804
|
|
2 2S -0.02124 0.06282 0.00000 0.00000 -0.06786
|
|
3 3S 0.04307 -0.16755 0.00000 0.00000 -0.05083
|
|
4 4S -0.00370 0.00851 0.00000 0.00000 -0.01849
|
|
5 5S -0.00049 0.03745 0.00000 0.00000 0.91075
|
|
6 6S -0.00018 0.00053 0.00000 0.00000 -0.00187
|
|
7 7S -0.01136 0.04529 0.00000 0.00000 -0.05625
|
|
8 8PX 0.00000 0.00000 -0.02935 0.00000 0.00000
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|
9 8PY 0.00000 0.00000 0.00000 -0.02935 0.00000
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|
10 8PZ -0.05623 0.08456 0.00000 0.00000 0.06039
|
|
11 9PX 0.00000 0.00000 0.03568 0.00000 0.00000
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|
12 9PY 0.00000 0.00000 0.00000 0.03568 0.00000
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|
13 9PZ 0.03231 -0.07365 0.00000 0.00000 -0.07589
|
|
14 10PX 0.00000 0.00000 0.03416 0.00000 0.00000
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|
15 10PY 0.00000 0.00000 0.00000 0.03416 0.00000
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|
16 10PZ 0.00755 0.00845 0.00000 0.00000 -0.23756
|
|
17 11PX 0.00000 0.00000 0.00431 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00431 0.00000
|
|
19 11PZ 0.00050 0.01111 0.00000 0.00000 -0.27496
|
|
20 12PX 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
22 12PZ -0.00052 0.00253 0.00000 0.00000 0.00030
|
|
23 13PX 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00032 0.00000
|
|
25 13PZ 0.00074 -0.00548 0.00000 0.00000 0.00167
|
|
26 14D 0 0.01762 -0.04555 0.00000 0.00000 -0.01712
|
|
27 14D+1 0.00000 0.00000 0.02109 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.02109 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 15D 0 0.00584 0.02096 0.00000 0.00000 0.06824
|
|
32 15D+1 0.00000 0.00000 0.02857 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.02857 0.00000
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|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00008 -0.00012 0.00000 0.00000 -0.00007
|
|
37 16D+1 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00194 -0.00525 0.00000 0.00000 -0.00054
|
|
42 17D+1 0.00000 0.00000 0.00242 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00242 0.00000
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|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00802 -0.01082 0.00000 0.00000 0.00443
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|
47 18F+1 0.00000 0.00000 0.01425 0.00000 0.00000
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|
48 18F-1 0.00000 0.00000 0.00000 0.01425 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 19F 0 0.00011 -0.00023 0.00000 0.00000 -0.00003
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|
54 19F+1 0.00000 0.00000 0.00012 0.00000 0.00000
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|
55 19F-1 0.00000 0.00000 0.00000 0.00012 0.00000
|
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.08236 0.00554 0.00000 0.00000 -0.00306
|
|
61 2S -0.30907 -0.02063 0.00000 0.00000 0.01403
|
|
62 3S 0.58635 0.04515 0.00000 0.00000 -0.01945
|
|
63 4S 0.06576 0.00963 0.00000 0.00000 -0.00471
|
|
64 5S 0.39419 0.06313 0.00000 0.00000 -0.05098
|
|
65 6PX 0.00000 0.00000 -0.24505 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 -0.24505 0.00000
|
|
67 6PZ 0.00594 -0.24256 0.00000 0.00000 -0.02717
|
|
68 7PX 0.00000 0.00000 0.50844 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.50844 0.00000
|
|
70 7PZ -0.01502 0.50260 0.00000 0.00000 0.04965
|
|
71 8PX 0.00000 0.00000 0.23982 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.23982 0.00000
|
|
73 8PZ -0.00224 0.23488 0.00000 0.00000 0.02878
|
|
74 9PX 0.00000 0.00000 0.37371 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.37371 0.00000
|
|
76 9PZ 0.00395 0.34822 0.00000 0.00000 0.06266
|
|
77 10D 0 0.00138 -0.00470 0.00000 0.00000 -0.00043
|
|
78 10D+1 0.00000 0.00000 -0.00428 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 -0.00428 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00552 -0.01998 0.00000 0.00000 0.00349
|
|
83 11D+1 0.00000 0.00000 -0.01369 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.01369 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 -0.00148 0.00395 0.00000 0.00000 0.00047
|
|
88 12F+1 0.00000 0.00000 0.00270 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00270 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.02428 0.02428 0.04361 0.08679 0.08679
|
|
1 1 Na 1S 0.00000 0.00000 0.01334 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05434 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.12902 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.04270 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.18202 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.01015 0.00000 0.00000
|
|
8 8PX 0.00000 -0.03536 0.00000 0.00000 -0.08360
|
|
9 8PY -0.03536 0.00000 0.00000 -0.08360 0.00000
|
|
10 8PZ 0.00000 0.00000 0.01825 0.00000 0.00000
|
|
11 9PX 0.00000 0.11763 0.00000 0.00000 -0.15174
|
|
12 9PY 0.11763 0.00000 0.00000 -0.15174 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.03709 0.00000 0.00000
|
|
14 10PX 0.00000 -0.24153 0.00000 0.00000 1.69680
|
|
15 10PY -0.24153 0.00000 0.00000 1.69680 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.82851 0.00000 0.00000
|
|
17 11PX 0.00000 1.12991 0.00000 0.00000 -1.23005
|
|
18 11PY 1.12991 0.00000 0.00000 -1.23005 0.00000
|
|
19 11PZ 0.00000 0.00000 1.40043 0.00000 0.00000
|
|
20 12PX 0.00000 0.00374 0.00000 0.00000 -0.01155
|
|
21 12PY 0.00374 0.00000 0.00000 -0.01155 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
23 13PX 0.00000 -0.00654 0.00000 0.00000 0.01334
|
|
24 13PY -0.00654 0.00000 0.00000 0.01334 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.01007 0.00000 0.00000
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27 14D+1 0.00000 0.03949 0.00000 0.00000 0.04574
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28 14D-1 0.03949 0.00000 0.00000 0.04574 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 -0.24000 0.00000 0.00000
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32 15D+1 0.00000 -0.18059 0.00000 0.00000 -0.33391
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33 15D-1 -0.18059 0.00000 0.00000 -0.33391 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
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37 16D+1 0.00000 0.00009 0.00000 0.00000 0.00005
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38 16D-1 0.00009 0.00000 0.00000 0.00005 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 -0.00130 0.00000 0.00000
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42 17D+1 0.00000 -0.00129 0.00000 0.00000 -0.00249
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43 17D-1 -0.00129 0.00000 0.00000 -0.00249 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 -0.04447 0.00000 0.00000
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47 18F+1 0.00000 -0.00260 0.00000 0.00000 0.00921
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48 18F-1 -0.00260 0.00000 0.00000 0.00921 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 -0.00002 0.00000 0.00000
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54 19F+1 0.00000 -0.00001 0.00000 0.00000 0.00001
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55 19F-1 -0.00001 0.00000 0.00000 0.00001 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00000 0.00000 -0.00827 0.00000 0.00000
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61 2S 0.00000 0.00000 0.00952 0.00000 0.00000
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62 3S 0.00000 0.00000 -0.10402 0.00000 0.00000
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63 4S 0.00000 0.00000 -0.00668 0.00000 0.00000
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64 5S 0.00000 0.00000 0.18646 0.00000 0.00000
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65 6PX 0.00000 0.02204 0.00000 0.00000 0.01965
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66 6PY 0.02204 0.00000 0.00000 0.01965 0.00000
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67 6PZ 0.00000 0.00000 -0.00817 0.00000 0.00000
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68 7PX 0.00000 -0.03967 0.00000 0.00000 -0.03140
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69 7PY -0.03967 0.00000 0.00000 -0.03140 0.00000
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70 7PZ 0.00000 0.00000 0.04219 0.00000 0.00000
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71 8PX 0.00000 -0.02399 0.00000 0.00000 -0.02224
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72 8PY -0.02399 0.00000 0.00000 -0.02224 0.00000
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73 8PZ 0.00000 0.00000 0.00361 0.00000 0.00000
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74 9PX 0.00000 -0.04383 0.00000 0.00000 -0.06129
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75 9PY -0.04383 0.00000 0.00000 -0.06129 0.00000
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76 9PZ 0.00000 0.00000 -0.12347 0.00000 0.00000
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77 10D 0 0.00000 0.00000 0.00135 0.00000 0.00000
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78 10D+1 0.00000 -0.00024 0.00000 0.00000 -0.00417
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79 10D-1 -0.00024 0.00000 0.00000 -0.00417 0.00000
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80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 11D 0 0.00000 0.00000 0.00351 0.00000 0.00000
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83 11D+1 0.00000 -0.00206 0.00000 0.00000 -0.01103
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84 11D-1 -0.00206 0.00000 0.00000 -0.01103 0.00000
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85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 12F 0 0.00000 0.00000 0.00013 0.00000 0.00000
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88 12F+1 0.00000 -0.00086 0.00000 0.00000 0.00029
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89 12F-1 -0.00086 0.00000 0.00000 0.00029 0.00000
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90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
|
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V V V V V
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Eigenvalues -- 0.09778 0.13835 0.16293 0.16293 0.20242
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1 1 Na 1S 0.01501 0.02962 0.00000 0.00000 0.00000
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2 2S -0.10235 -0.15435 0.00000 0.00000 0.00000
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3 3S 1.63092 1.88627 0.00000 0.00000 0.00000
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4 4S -0.59207 -0.60344 0.00000 0.00000 0.00000
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5 5S -1.47489 -1.30163 0.00000 0.00000 0.00000
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6 6S 0.00840 0.00819 0.00000 0.00000 0.00000
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7 7S 0.44409 0.39964 0.00000 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 -0.02624
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10 8PZ 0.07035 0.03629 0.00000 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 -0.05412
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13 9PZ 0.22455 -0.31855 0.00000 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 0.72576
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16 10PZ -0.99379 1.15204 0.00000 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 -0.27393
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19 11PZ 0.50980 -0.79917 0.00000 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 -0.00489
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22 12PZ 0.01178 -0.01066 0.00000 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00647
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25 13PZ -0.01403 0.01393 0.00000 0.00000 0.00000
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26 14D 0 0.06412 0.15387 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.26738
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29 14D+2 0.00000 0.00000 0.00000 -0.25055 0.00000
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30 14D-2 0.00000 0.00000 -0.25055 0.00000 0.00000
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31 15D 0 0.43218 -0.54015 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 1.32706
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34 15D+2 0.00000 0.00000 0.00000 1.17942 0.00000
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35 15D-2 0.00000 0.00000 1.17942 0.00000 0.00000
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36 16D 0 0.00020 0.00022 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00049
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39 16D+2 0.00000 0.00000 0.00000 -0.00045 0.00000
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40 16D-2 0.00000 0.00000 -0.00045 0.00000 0.00000
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41 17D 0 0.00253 -0.00618 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00619
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44 17D+2 0.00000 0.00000 0.00000 0.00754 0.00000
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45 17D-2 0.00000 0.00000 0.00754 0.00000 0.00000
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46 18F 0 0.04607 0.05381 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.04093
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49 18F+2 0.00000 0.00000 0.00000 -0.05193 0.00000
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50 18F-2 0.00000 0.00000 -0.05193 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 -0.00002 -0.00005 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00013
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56 19F+2 0.00000 0.00000 0.00000 -0.00005 0.00000
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57 19F-2 0.00000 0.00000 -0.00005 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00666 -0.00437 0.00000 0.00000 0.00000
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61 2S -0.01266 0.02394 0.00000 0.00000 0.00000
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62 3S 0.07698 -0.02052 0.00000 0.00000 0.00000
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63 4S 0.01189 -0.00445 0.00000 0.00000 0.00000
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64 5S -0.14845 -0.12255 0.00000 0.00000 0.00000
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65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 6PY 0.00000 0.00000 0.00000 0.00000 0.06742
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67 6PZ 0.00091 -0.05177 0.00000 0.00000 0.00000
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68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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69 7PY 0.00000 0.00000 0.00000 0.00000 -0.03868
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70 7PZ -0.01242 0.09443 0.00000 0.00000 0.00000
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71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8PY 0.00000 0.00000 0.00000 0.00000 -0.08954
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73 8PZ -0.00080 0.05550 0.00000 0.00000 0.00000
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74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9PY 0.00000 0.00000 0.00000 0.00000 -0.55790
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76 9PZ 0.25696 0.30574 0.00000 0.00000 0.00000
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77 10D 0 0.01549 0.01036 0.00000 0.00000 0.00000
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78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01395
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80 10D+2 0.00000 0.00000 0.00000 0.01105 0.00000
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81 10D-2 0.00000 0.00000 0.01105 0.00000 0.00000
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82 11D 0 -0.03094 -0.02643 0.00000 0.00000 0.00000
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83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 11D-1 0.00000 0.00000 0.00000 0.00000 -0.01783
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85 11D+2 0.00000 0.00000 0.00000 0.01340 0.00000
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86 11D-2 0.00000 0.00000 0.01340 0.00000 0.00000
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87 12F 0 0.00166 0.00373 0.00000 0.00000 0.00000
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88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00322
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90 12F+2 0.00000 0.00000 0.00000 -0.00201 0.00000
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91 12F-2 0.00000 0.00000 -0.00201 0.00000 0.00000
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92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.20242 0.23698 0.30181 0.30181 0.35635
|
|
1 1 Na 1S 0.00000 0.01116 0.00000 0.00000 0.01082
|
|
2 2S 0.00000 -0.05505 0.00000 0.00000 -0.06879
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3 3S 0.00000 0.29589 0.00000 0.00000 1.36116
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4 4S 0.00000 -0.14544 0.00000 0.00000 -0.43640
|
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5 5S 0.00000 0.31313 0.00000 0.00000 -0.49494
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6 6S 0.00000 0.00086 0.00000 0.00000 0.00642
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7 7S 0.00000 0.07128 0.00000 0.00000 0.31446
|
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8 8PX -0.02624 0.00000 0.21558 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.21558 0.00000
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10 8PZ 0.00000 0.03045 0.00000 0.00000 -0.18267
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11 9PX -0.05412 0.00000 -1.83316 0.00000 0.00000
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|
12 9PY 0.00000 0.00000 0.00000 -1.83316 0.00000
|
|
13 9PZ 0.00000 -0.67054 0.00000 0.00000 2.17338
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14 10PX 0.72576 0.00000 1.96100 0.00000 0.00000
|
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15 10PY 0.00000 0.00000 0.00000 1.96100 0.00000
|
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16 10PZ 0.00000 1.96721 0.00000 0.00000 -1.26004
|
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17 11PX -0.27393 0.00000 -0.78327 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.78327 0.00000
|
|
19 11PZ 0.00000 -0.68782 0.00000 0.00000 0.39224
|
|
20 12PX -0.00489 0.00000 -0.04870 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.04870 0.00000
|
|
22 12PZ 0.00000 -0.01799 0.00000 0.00000 0.05458
|
|
23 13PX 0.00647 0.00000 0.05595 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.05595 0.00000
|
|
25 13PZ 0.00000 0.01543 0.00000 0.00000 -0.05499
|
|
26 14D 0 0.00000 -0.30184 0.00000 0.00000 -0.36320
|
|
27 14D+1 -0.26738 0.00000 0.19174 0.00000 0.00000
|
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28 14D-1 0.00000 0.00000 0.00000 0.19174 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 1.33518 0.00000 0.00000 0.70202
|
|
32 15D+1 1.32706 0.00000 -0.15721 0.00000 0.00000
|
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33 15D-1 0.00000 0.00000 0.00000 -0.15721 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.00057 0.00000 0.00000 -0.00111
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|
37 16D+1 -0.00049 0.00000 0.00044 0.00000 0.00000
|
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38 16D-1 0.00000 0.00000 0.00000 0.00044 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00381 0.00000 0.00000 -0.01092
|
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42 17D+1 0.00619 0.00000 0.00180 0.00000 0.00000
|
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43 17D-1 0.00000 0.00000 0.00000 0.00180 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 -0.02911 0.00000 0.00000 0.09203
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47 18F+1 -0.04093 0.00000 0.00685 0.00000 0.00000
|
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48 18F-1 0.00000 0.00000 0.00000 0.00685 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 -0.00015 0.00000 0.00000 -0.00009
|
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54 19F+1 -0.00013 0.00000 -0.00004 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00000 -0.01349 0.00000 0.00000 -0.01413
|
|
61 2S 0.00000 0.13176 0.00000 0.00000 0.09861
|
|
62 3S 0.00000 0.03156 0.00000 0.00000 -0.03353
|
|
63 4S 0.00000 -0.04284 0.00000 0.00000 -0.02122
|
|
64 5S 0.00000 -1.15280 0.00000 0.00000 -0.92498
|
|
65 6PX 0.06742 0.00000 -0.01268 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 -0.01268 0.00000
|
|
67 6PZ 0.00000 -0.00048 0.00000 0.00000 -0.04122
|
|
68 7PX -0.03868 0.00000 0.03031 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.03031 0.00000
|
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70 7PZ 0.00000 -0.01936 0.00000 0.00000 -0.02429
|
|
71 8PX -0.08954 0.00000 0.01315 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.01315 0.00000
|
|
73 8PZ 0.00000 0.00518 0.00000 0.00000 0.05938
|
|
74 9PX -0.55790 0.00000 0.03085 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.03085 0.00000
|
|
76 9PZ 0.00000 -0.06145 0.00000 0.00000 0.91312
|
|
77 10D 0 0.00000 -0.02737 0.00000 0.00000 0.03970
|
|
78 10D+1 -0.01395 0.00000 0.01776 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.01776 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.04521 0.00000 0.00000 -0.02840
|
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83 11D+1 -0.01783 0.00000 0.04048 0.00000 0.00000
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84 11D-1 0.00000 0.00000 0.00000 0.04048 0.00000
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85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 12F 0 0.00000 -0.00389 0.00000 0.00000 0.00687
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88 12F+1 0.00322 0.00000 -0.00256 0.00000 0.00000
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89 12F-1 0.00000 0.00000 0.00000 -0.00256 0.00000
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90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.48000 0.48000 0.49871 0.49871 0.50491
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00088
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02183
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.34987
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.77566
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.62245
|
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6 6S 0.00000 0.00000 0.00000 0.00000 0.01182
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.59767
|
|
8 8PX 0.00000 -0.01228 0.00000 0.00000 0.00000
|
|
9 8PY -0.01228 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.01268
|
|
11 9PX 0.00000 0.13436 0.00000 0.00000 0.00000
|
|
12 9PY 0.13436 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 1.85533
|
|
14 10PX 0.00000 -0.05408 0.00000 0.00000 0.00000
|
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15 10PY -0.05408 0.00000 0.00000 0.00000 0.00000
|
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16 10PZ 0.00000 0.00000 0.00000 0.00000 0.15385
|
|
17 11PX 0.00000 0.03440 0.00000 0.00000 0.00000
|
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18 11PY 0.03440 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.27438
|
|
20 12PX 0.00000 0.00340 0.00000 0.00000 0.00000
|
|
21 12PY 0.00340 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.04375
|
|
23 13PX 0.00000 -0.00295 0.00000 0.00000 0.00000
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27 14D+1 0.00000 1.40648 0.00000 0.00000 0.00000
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28 14D-1 1.40648 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 1.44628 0.00000
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30 14D-2 0.00000 0.00000 1.44628 0.00000 0.00000
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33 15D-1 -0.88370 0.00000 0.00000 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 -0.99920 0.00000
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35 15D-2 0.00000 0.00000 -0.99920 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00230
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38 16D-1 0.00327 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00338 0.00000
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40 16D-2 0.00000 0.00000 0.00338 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00427
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42 17D+1 0.00000 0.02499 0.00000 0.00000 0.00000
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43 17D-1 0.02499 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.02604 0.00000
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45 17D-2 0.00000 0.00000 0.02604 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.91975
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48 18F-1 -0.05825 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 -0.38499 0.00000
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50 18F-2 0.00000 0.00000 -0.38499 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00042
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57 19F-2 0.00000 0.00000 -0.00052 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00670
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61 2S 0.00000 0.00000 0.00000 0.00000 0.14582
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62 3S 0.00000 0.00000 0.00000 0.00000 0.16707
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63 4S 0.00000 0.00000 0.00000 0.00000 0.00546
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64 5S 0.00000 0.00000 0.00000 0.00000 -2.40309
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65 6PX 0.00000 -0.00823 0.00000 0.00000 0.00000
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66 6PY -0.00823 0.00000 0.00000 0.00000 0.00000
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67 6PZ 0.00000 0.00000 0.00000 0.00000 0.09881
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68 7PX 0.00000 0.19325 0.00000 0.00000 0.00000
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69 7PY 0.19325 0.00000 0.00000 0.00000 0.00000
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71 8PX 0.00000 -0.01828 0.00000 0.00000 0.00000
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72 8PY -0.01828 0.00000 0.00000 0.00000 0.00000
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73 8PZ 0.00000 0.00000 0.00000 0.00000 -0.07083
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74 9PX 0.00000 -0.35977 0.00000 0.00000 0.00000
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75 9PY -0.35977 0.00000 0.00000 0.00000 0.00000
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76 9PZ 0.00000 0.00000 0.00000 0.00000 2.46284
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77 10D 0 0.00000 0.00000 0.00000 0.00000 0.09599
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79 10D-1 -0.06539 0.00000 0.00000 0.00000 0.00000
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80 10D+2 0.00000 0.00000 0.00000 -0.01231 0.00000
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81 10D-2 0.00000 0.00000 -0.01231 0.00000 0.00000
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82 11D 0 0.00000 0.00000 0.00000 0.00000 -0.16682
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83 11D+1 0.00000 -0.15171 0.00000 0.00000 0.00000
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84 11D-1 -0.15171 0.00000 0.00000 0.00000 0.00000
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85 11D+2 0.00000 0.00000 0.00000 -0.02321 0.00000
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86 11D-2 0.00000 0.00000 -0.02321 0.00000 0.00000
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87 12F 0 0.00000 0.00000 0.00000 0.00000 0.01667
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89 12F-1 0.00002 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 0.00000 -0.00389 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
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V V V V V
|
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Eigenvalues -- 0.53585 0.53585 0.54684 0.54684 0.55714
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1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00510
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2 2S 0.00000 0.00000 0.00000 0.00000 -0.00659
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3 3S 0.00000 0.00000 0.00000 0.00000 0.54684
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4 4S 0.00000 0.00000 0.00000 0.00000 0.07237
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5 5S 0.00000 0.00000 0.00000 0.00000 -0.39977
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6 6S 0.00000 0.00000 0.00000 0.00000 0.00213
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7 7S 0.00000 0.00000 0.00000 0.00000 -0.06448
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8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04893
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11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 0.70856
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14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.67281
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17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.10290
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20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00256
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23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.03311
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26 14D 0 0.00000 0.00000 0.00000 0.00000 1.23535
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.58964 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.58964 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 -1.07058
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32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 15D+2 -0.38638 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 -0.38638 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00227
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37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 16D+2 0.00131 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00131 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.02220
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42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 17D+2 0.01177 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.01177 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.73591
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47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 18F+2 0.83880 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.83880 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.99988 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.99988 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00081
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54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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56 19F+2 0.00091 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00091 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00113 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00113 0.00000
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60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00970
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61 2S 0.00000 0.00000 0.00000 0.00000 0.03550
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62 3S 0.00000 0.00000 0.00000 0.00000 -0.08595
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63 4S 0.00000 0.00000 0.00000 0.00000 -0.02134
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64 5S 0.00000 0.00000 0.00000 0.00000 0.31971
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65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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67 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04109
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68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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70 7PZ 0.00000 0.00000 0.00000 0.00000 -0.11802
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71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8PZ 0.00000 0.00000 0.00000 0.00000 0.07545
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74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9PZ 0.00000 0.00000 0.00000 0.00000 0.74915
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77 10D 0 0.00000 0.00000 0.00000 0.00000 0.06862
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78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10D+2 0.05372 0.00000 0.00000 0.00000 0.00000
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81 10D-2 0.00000 0.05372 0.00000 0.00000 0.00000
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82 11D 0 0.00000 0.00000 0.00000 0.00000 0.12999
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83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 11D+2 0.20745 0.00000 0.00000 0.00000 0.00000
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86 11D-2 0.00000 0.20745 0.00000 0.00000 0.00000
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87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00407
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88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 12F+2 -0.00406 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 -0.00406 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00376 0.00000
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41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.59416 0.59416 0.67658 0.67658 0.78337
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.07334
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2 2S 0.00000 0.00000 0.00000 0.00000 -0.00547
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3 3S 0.00000 0.00000 0.00000 0.00000 -1.52883
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4 4S 0.00000 0.00000 0.00000 0.00000 3.06184
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5 5S 0.00000 0.00000 0.00000 0.00000 0.90025
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6 6S 0.00000 0.00000 0.00000 0.00000 -0.02074
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7 7S 0.00000 0.00000 0.00000 0.00000 -2.71548
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8 8PX 0.00000 0.00308 0.00000 -0.01778 0.00000
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9 8PY 0.00308 0.00000 -0.01778 0.00000 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.07489
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11 9PX 0.00000 -0.01412 0.00000 -0.02483 0.00000
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12 9PY -0.01412 0.00000 -0.02483 0.00000 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.88547
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14 10PX 0.00000 0.40292 0.00000 -0.39831 0.00000
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15 10PY 0.40292 0.00000 -0.39831 0.00000 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 0.78418
|
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17 11PX 0.00000 -0.09874 0.00000 0.06936 0.00000
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18 11PY -0.09874 0.00000 0.06936 0.00000 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.14432
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20 12PX 0.00000 -0.00042 0.00000 -0.00473 0.00000
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21 12PY -0.00042 0.00000 -0.00473 0.00000 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.04430
|
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23 13PX 0.00000 -0.00104 0.00000 0.01324 0.00000
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24 13PY -0.00104 0.00000 0.01324 0.00000 0.00000
|
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.09606
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26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.49355
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27 14D+1 0.00000 -0.18651 0.00000 0.42243 0.00000
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28 14D-1 -0.18651 0.00000 0.42243 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.51202
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32 15D+1 0.00000 0.63811 0.00000 -0.70793 0.00000
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33 15D-1 0.63811 0.00000 -0.70793 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.00099
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37 16D+1 0.00000 -0.00036 0.00000 0.00086 0.00000
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38 16D-1 -0.00036 0.00000 0.00086 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.01263
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42 17D+1 0.00000 -0.00271 0.00000 0.01329 0.00000
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43 17D-1 -0.00271 0.00000 0.01329 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.23677
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47 18F+1 0.00000 1.12396 0.00000 0.09062 0.00000
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48 18F-1 1.12396 0.00000 0.09062 0.00000 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00093
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54 19F+1 0.00000 0.00120 0.00000 0.00024 0.00000
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55 19F-1 0.00120 0.00000 0.00024 0.00000 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02091
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61 2S 0.00000 0.00000 0.00000 0.00000 0.02740
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62 3S 0.00000 0.00000 0.00000 0.00000 0.36207
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63 4S 0.00000 0.00000 0.00000 0.00000 -0.00746
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64 5S 0.00000 0.00000 0.00000 0.00000 -0.33661
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65 6PX 0.00000 0.00718 0.00000 0.14341 0.00000
|
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66 6PY 0.00718 0.00000 0.14341 0.00000 0.00000
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67 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05709
|
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68 7PX 0.00000 0.13316 0.00000 -1.25614 0.00000
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69 7PY 0.13316 0.00000 -1.25614 0.00000 0.00000
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70 7PZ 0.00000 0.00000 0.00000 0.00000 0.41318
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71 8PX 0.00000 -0.02651 0.00000 -0.03508 0.00000
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72 8PY -0.02651 0.00000 -0.03508 0.00000 0.00000
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73 8PZ 0.00000 0.00000 0.00000 0.00000 0.04260
|
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74 9PX 0.00000 -0.98946 0.00000 1.66344 0.00000
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75 9PY -0.98946 0.00000 1.66344 0.00000 0.00000
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76 9PZ 0.00000 0.00000 0.00000 0.00000 -1.05253
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77 10D 0 0.00000 0.00000 0.00000 0.00000 0.09659
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78 10D+1 0.00000 -0.10654 0.00000 -0.00489 0.00000
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79 10D-1 -0.10654 0.00000 -0.00489 0.00000 0.00000
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80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 11D 0 0.00000 0.00000 0.00000 0.00000 0.76448
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83 11D+1 0.00000 -0.10117 0.00000 0.03177 0.00000
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84 11D-1 -0.10117 0.00000 0.03177 0.00000 0.00000
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85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 12F 0 0.00000 0.00000 0.00000 0.00000 -0.02982
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88 12F+1 0.00000 -0.01606 0.00000 -0.00104 0.00000
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89 12F-1 -0.01606 0.00000 -0.00104 0.00000 0.00000
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90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 0.83726 0.83726 0.92493 1.04104 1.04104
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|
1 1 Na 1S 0.00000 0.00000 -0.00269 0.00000 0.00000
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2 2S 0.00000 0.00000 -0.09556 0.00000 0.00000
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3 3S 0.00000 0.00000 1.30278 0.00000 0.00000
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4 4S 0.00000 0.00000 -1.23066 0.00000 0.00000
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5 5S 0.00000 0.00000 -0.32578 0.00000 0.00000
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6 6S 0.00000 0.00000 0.00803 0.00000 0.00000
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7 7S 0.00000 0.00000 0.97419 0.00000 0.00000
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8 8PX 0.00000 0.00000 0.00000 0.05660 0.00000
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9 8PY 0.00000 0.00000 0.00000 0.00000 0.05660
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10 8PZ 0.00000 0.00000 -0.10655 0.00000 0.00000
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11 9PX 0.00000 0.00000 0.00000 -0.48042 0.00000
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12 9PY 0.00000 0.00000 0.00000 0.00000 -0.48042
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13 9PZ 0.00000 0.00000 1.51704 0.00000 0.00000
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14 10PX 0.00000 0.00000 0.00000 -0.10058 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.00000 -0.10058
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16 10PZ 0.00000 0.00000 -0.30986 0.00000 0.00000
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17 11PX 0.00000 0.00000 0.00000 0.01250 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00000 0.01250
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19 11PZ 0.00000 0.00000 0.11113 0.00000 0.00000
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20 12PX 0.00000 0.00000 0.00000 0.00088 0.00000
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21 12PY 0.00000 0.00000 0.00000 0.00000 0.00088
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22 12PZ 0.00000 0.00000 0.04605 0.00000 0.00000
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|
23 13PX 0.00000 0.00000 0.00000 -0.02485 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.02485
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25 13PZ 0.00000 0.00000 -0.07869 0.00000 0.00000
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|
26 14D 0 0.00000 0.00000 1.49381 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 -0.72209 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.72209
|
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29 14D+2 0.00000 -0.12191 0.00000 0.00000 0.00000
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30 14D-2 -0.12191 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.16879 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.15913 0.00000
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33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.15913
|
|
34 15D+2 0.00000 -0.04926 0.00000 0.00000 0.00000
|
|
35 15D-2 -0.04926 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00387 0.00000 0.00000
|
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37 16D+1 0.00000 0.00000 0.00000 -0.00149 0.00000
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38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00149
|
|
39 16D+2 0.00000 -0.00021 0.00000 0.00000 0.00000
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|
40 16D-2 -0.00021 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.02354 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 -0.01755 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.01755
|
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44 17D+2 0.00000 -0.00514 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.00514 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 1.07510 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.81936 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.81936
|
|
49 18F+2 0.00000 -0.44570 0.00000 0.00000 0.00000
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|
50 18F-2 -0.44570 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 19F 0 0.00000 0.00000 0.00002 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
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55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00031
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56 19F+2 0.00000 -0.00054 0.00000 0.00000 0.00000
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57 19F-2 -0.00054 0.00000 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 -0.04687 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 -0.71612 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 -0.01027 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 -1.05196 0.00000 0.00000
|
|
65 6PX 0.00000 0.00000 0.00000 0.00338 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00338
|
|
67 6PZ 0.00000 0.00000 -0.10373 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 -0.22230 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 -0.22230
|
|
70 7PZ 0.00000 0.00000 1.20452 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.01847 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.01847
|
|
73 8PZ 0.00000 0.00000 0.00552 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 1.10585 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 1.10585
|
|
76 9PZ 0.00000 0.00000 -0.02461 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.02442 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 -0.18081 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 -0.18081
|
|
80 10D+2 0.00000 0.15505 0.00000 0.00000 0.00000
|
|
81 10D-2 0.15505 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 -0.46168 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 -1.06445 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 -1.06445
|
|
85 11D+2 0.00000 0.90026 0.00000 0.00000 0.00000
|
|
86 11D-2 0.90026 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.02015 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 -0.00756 0.00000
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89 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00756
|
|
90 12F+2 0.00000 0.00405 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00405 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.06454 1.42326 1.69962 1.69962 1.74536
|
|
1 1 Na 1S 0.13009 -0.02522 0.00000 0.00000 -0.00540
|
|
2 2S 0.02665 0.13335 0.00000 0.00000 -0.04148
|
|
3 3S -1.88447 -4.00114 0.00000 0.00000 1.60357
|
|
4 4S 6.21302 0.83487 0.00000 0.00000 -1.09249
|
|
5 5S 0.45202 0.73401 0.00000 0.00000 -0.31803
|
|
6 6S -0.03120 -0.01736 0.00000 0.00000 0.00881
|
|
7 7S -5.39015 -0.53571 0.00000 0.00000 0.85068
|
|
8 8PX 0.00000 0.00000 -0.65581 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.65581 0.00000
|
|
10 8PZ 0.10372 0.03272 0.00000 0.00000 0.62522
|
|
11 9PX 0.00000 0.00000 -1.01578 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -1.01578 0.00000
|
|
13 9PZ -0.33830 -3.77943 0.00000 0.00000 2.33289
|
|
14 10PX 0.00000 0.00000 0.70020 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.70020 0.00000
|
|
16 10PZ -0.76019 -0.12776 0.00000 0.00000 -0.56994
|
|
17 11PX 0.00000 0.00000 -0.26298 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.26298 0.00000
|
|
19 11PZ 0.22076 0.15107 0.00000 0.00000 0.17012
|
|
20 12PX 0.00000 0.00000 -0.49559 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.49559 0.00000
|
|
22 12PZ 0.04904 -0.09138 0.00000 0.00000 0.51431
|
|
23 13PX 0.00000 0.00000 1.71698 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 1.71698 0.00000
|
|
25 13PZ -0.15733 0.10467 0.00000 0.00000 -1.73795
|
|
26 14D 0 -0.20078 -2.17106 0.00000 0.00000 0.84414
|
|
27 14D+1 0.00000 0.00000 -0.05652 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.05652 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.57667 -0.41310 0.00000 0.00000 0.23812
|
|
32 15D+1 0.00000 0.00000 -0.03784 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.03784 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00050 -0.00344 0.00000 0.00000 0.00035
|
|
37 16D+1 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00562 -0.00857 0.00000 0.00000 0.02214
|
|
42 17D+1 0.00000 0.00000 -0.00968 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00968 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.42093 -1.02184 0.00000 0.00000 0.55430
|
|
47 18F+1 0.00000 0.00000 -0.08872 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.08872 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.00034 0.00119 0.00000 0.00000 -0.00033
|
|
54 19F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S -0.03495 -0.10977 0.00000 0.00000 0.01707
|
|
61 2S -0.11411 -0.36634 0.00000 0.00000 0.06603
|
|
62 3S -0.75780 -2.45250 0.00000 0.00000 0.42311
|
|
63 4S -0.06253 -0.30476 0.00000 0.00000 0.12341
|
|
64 5S 2.14149 6.97739 0.00000 0.00000 -2.31421
|
|
65 6PX 0.00000 0.00000 -0.00790 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 -0.00790 0.00000
|
|
67 6PZ 0.00841 0.07636 0.00000 0.00000 0.00869
|
|
68 7PX 0.00000 0.00000 0.00386 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00386 0.00000
|
|
70 7PZ -0.38830 -0.24569 0.00000 0.00000 0.42527
|
|
71 8PX 0.00000 0.00000 0.01494 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.01494 0.00000
|
|
73 8PZ 0.04196 -0.11616 0.00000 0.00000 -0.08093
|
|
74 9PX 0.00000 0.00000 0.11497 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.11497 0.00000
|
|
76 9PZ -0.06309 -2.78391 0.00000 0.00000 0.83961
|
|
77 10D 0 -0.12373 0.14985 0.00000 0.00000 0.21175
|
|
78 10D+1 0.00000 0.00000 -0.02311 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 -0.02311 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.27937 0.85128 0.00000 0.00000 -0.22369
|
|
83 11D+1 0.00000 0.00000 -0.09148 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.09148 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 -0.03567 -0.00462 0.00000 0.00000 0.20235
|
|
88 12F+1 0.00000 0.00000 0.01972 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.01972 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.39138 2.39138 2.46648 2.46648 2.49656
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00240
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01090
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.96789
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.09398
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.31883
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.00512
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.02419
|
|
8 8PX 0.00000 0.00000 -0.02547 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.02547 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.06671
|
|
11 9PX 0.00000 0.00000 -0.14553 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.14553 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97954
|
|
14 10PX 0.00000 0.00000 -0.02184 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.02184 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.28455
|
|
17 11PX 0.00000 0.00000 0.01180 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.01180 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04963
|
|
20 12PX 0.00000 0.00000 -0.01297 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.01297 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.02330
|
|
23 13PX 0.00000 0.00000 0.06709 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.06709 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.10202
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.51026
|
|
27 14D+1 0.00000 0.00000 -0.11503 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.11503 0.00000
|
|
29 14D+2 0.00000 0.00929 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00929 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.07739
|
|
32 15D+1 0.00000 0.00000 -0.09097 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.09097 0.00000
|
|
34 15D+2 0.00000 0.05580 0.00000 0.00000 0.00000
|
|
35 15D-2 0.05580 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
37 16D+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
39 16D+2 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
40 16D-2 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00849
|
|
42 17D+1 0.00000 0.00000 -0.00461 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00461 0.00000
|
|
44 17D+2 0.00000 0.00354 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00354 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.13081
|
|
47 18F+1 0.00000 0.00000 -0.16234 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.16234 0.00000
|
|
49 18F+2 0.00000 0.11131 0.00000 0.00000 0.00000
|
|
50 18F-2 0.11131 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00088
|
|
54 19F+1 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00014 0.00000
|
|
56 19F+2 0.00000 0.00025 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01406
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.01509
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 -0.25293
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.15922
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 1.09850
|
|
65 6PX 0.00000 0.00000 0.05067 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.05067 0.00000
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 0.04238
|
|
68 7PX 0.00000 0.00000 0.10302 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.10302 0.00000
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 0.11827
|
|
71 8PX 0.00000 0.00000 -0.14729 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 -0.14729 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 -0.11808
|
|
74 9PX 0.00000 0.00000 0.19879 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.19879 0.00000
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 -0.77515
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 -0.87612
|
|
78 10D+1 0.00000 0.00000 0.90687 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.90687 0.00000
|
|
80 10D+2 0.00000 1.22533 0.00000 0.00000 0.00000
|
|
81 10D-2 1.22533 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.82734
|
|
83 11D+1 0.00000 0.00000 -0.76488 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.76488 0.00000
|
|
85 11D+2 0.00000 -0.89258 0.00000 0.00000 0.00000
|
|
86 11D-2 -0.89258 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.71286
|
|
88 12F+1 0.00000 0.00000 -0.68101 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 -0.68101 0.00000
|
|
90 12F+2 0.00000 -0.16976 0.00000 0.00000 0.00000
|
|
91 12F-2 -0.16976 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.52733 2.52733 2.54793 2.54793 2.65226
|
|
1 1 Na 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 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.00475
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.33399
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.07847
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.03082
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.02457
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.05624
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.41863
|
|
29 14D+2 0.00000 0.00000 0.00000 0.06714 0.00000
|
|
30 14D-2 0.00000 0.00000 0.06714 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.02328
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.01083 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.01083 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
39 16D+2 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.06526
|
|
44 17D+2 0.00000 0.00000 0.00000 0.02150 0.00000
|
|
45 17D-2 0.00000 0.00000 0.02150 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.35703
|
|
49 18F+2 0.00000 0.00000 0.00000 0.12614 0.00000
|
|
50 18F-2 0.00000 0.00000 0.12614 0.00000 0.00000
|
|
51 18F+3 -0.02951 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.02951 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.00036
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00039 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
58 19F+3 -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 -0.12043
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 -0.30979
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.35966
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 -0.30749
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 -0.87880
|
|
80 10D+2 0.00000 0.00000 0.00000 0.22527 0.00000
|
|
81 10D-2 0.00000 0.00000 0.22527 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.90357
|
|
85 11D+2 0.00000 0.00000 0.00000 -0.19307 0.00000
|
|
86 11D-2 0.00000 0.00000 -0.19307 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 -0.74566
|
|
90 12F+2 0.00000 0.00000 0.00000 0.99110 0.00000
|
|
91 12F-2 0.00000 0.00000 0.99110 0.00000 0.00000
|
|
92 12F+3 1.00032 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 1.00032 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.65226 2.69045 2.75484 2.75484 2.93202
|
|
1 1 Na 1S 0.00000 0.02203 0.00000 0.00000 0.01048
|
|
2 2S 0.00000 -0.16250 0.00000 0.00000 -0.25714
|
|
3 3S 0.00000 0.69738 0.00000 0.00000 1.45834
|
|
4 4S 0.00000 0.74169 0.00000 0.00000 -0.83636
|
|
5 5S 0.00000 -0.26406 0.00000 0.00000 -0.26667
|
|
6 6S 0.00000 -0.00027 0.00000 0.00000 0.00399
|
|
7 7S 0.00000 -0.46866 0.00000 0.00000 0.81887
|
|
8 8PX -0.00475 0.00000 0.00000 -0.00437 0.00000
|
|
9 8PY 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.20546 0.00000 0.00000 -0.08831
|
|
11 9PX 0.33399 0.00000 0.00000 0.06973 0.00000
|
|
12 9PY 0.00000 0.00000 0.06973 0.00000 0.00000
|
|
13 9PZ 0.00000 0.56938 0.00000 0.00000 1.55971
|
|
14 10PX -0.07847 0.00000 0.00000 0.17955 0.00000
|
|
15 10PY 0.00000 0.00000 0.17955 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.15264 0.00000 0.00000 -0.10279
|
|
17 11PX 0.03082 0.00000 0.00000 -0.02885 0.00000
|
|
18 11PY 0.00000 0.00000 -0.02885 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.01645 0.00000 0.00000 0.05247
|
|
20 12PX 0.02457 0.00000 0.00000 -0.00192 0.00000
|
|
21 12PY 0.00000 0.00000 -0.00192 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.08808 0.00000 0.00000 0.04950
|
|
23 13PX -0.05624 0.00000 0.00000 0.01502 0.00000
|
|
24 13PY 0.00000 0.00000 0.01502 0.00000 0.00000
|
|
25 13PZ 0.00000 0.54313 0.00000 0.00000 0.00714
|
|
26 14D 0 0.00000 0.51325 0.00000 0.00000 1.10865
|
|
27 14D+1 0.41863 0.00000 0.00000 0.00320 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00320 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.22230 0.00000 0.00000 0.10394
|
|
32 15D+1 -0.02328 0.00000 0.00000 0.24897 0.00000
|
|
33 15D-1 0.00000 0.00000 0.24897 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00495 0.00000 0.00000 0.00319
|
|
37 16D+1 -0.00019 0.00000 0.00000 0.00064 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.14008 0.00000 0.00000 0.03974
|
|
42 17D+1 0.06526 0.00000 0.00000 -0.03123 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.03123 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.05217 0.00000 0.00000 0.64355
|
|
47 18F+1 0.35703 0.00000 0.00000 0.08410 0.00000
|
|
48 18F-1 0.00000 0.00000 0.08410 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.00227 0.00000 0.00000 -0.00248
|
|
54 19F+1 -0.00036 0.00000 0.00000 -0.00001 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.01523 0.00000 0.00000 0.01937
|
|
61 2S 0.00000 -0.05987 0.00000 0.00000 -0.03109
|
|
62 3S 0.00000 0.21422 0.00000 0.00000 0.35230
|
|
63 4S 0.00000 0.21206 0.00000 0.00000 0.28080
|
|
64 5S 0.00000 -0.83373 0.00000 0.00000 -2.32346
|
|
65 6PX -0.12043 0.00000 0.00000 0.63224 0.00000
|
|
66 6PY 0.00000 0.00000 0.63224 0.00000 0.00000
|
|
67 6PZ 0.00000 -0.15518 0.00000 0.00000 0.63448
|
|
68 7PX -0.30979 0.00000 0.00000 2.08101 0.00000
|
|
69 7PY 0.00000 0.00000 2.08101 0.00000 0.00000
|
|
70 7PZ 0.00000 -0.60616 0.00000 0.00000 2.37954
|
|
71 8PX 0.35966 0.00000 0.00000 -1.92690 0.00000
|
|
72 8PY 0.00000 0.00000 -1.92690 0.00000 0.00000
|
|
73 8PZ 0.00000 0.47601 0.00000 0.00000 -1.99042
|
|
74 9PX -0.30749 0.00000 0.00000 -1.06269 0.00000
|
|
75 9PY 0.00000 0.00000 -1.06269 0.00000 0.00000
|
|
76 9PZ 0.00000 0.96253 0.00000 0.00000 0.16172
|
|
77 10D 0 0.00000 0.87218 0.00000 0.00000 0.29257
|
|
78 10D+1 -0.87880 0.00000 0.00000 -0.25881 0.00000
|
|
79 10D-1 0.00000 0.00000 -0.25881 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 -0.89605 0.00000 0.00000 -0.53112
|
|
83 11D+1 0.90357 0.00000 0.00000 0.27459 0.00000
|
|
84 11D-1 0.00000 0.00000 0.27459 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.66295 0.00000 0.00000 0.13226
|
|
88 12F+1 -0.74566 0.00000 0.00000 -0.08816 0.00000
|
|
89 12F-1 0.00000 0.00000 -0.08816 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 3.46829 3.46829 3.48918 3.48918 3.55398
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00264
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00466
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.75080
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.54515
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.15450
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.00439
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.38577
|
|
8 8PX 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05910
|
|
11 9PX 0.00000 0.00000 -0.06929 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.06929 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.76240
|
|
14 10PX 0.00000 0.00000 0.02494 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.02494 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.03042
|
|
17 11PX 0.00000 0.00000 -0.00760 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00760 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00614
|
|
20 12PX 0.00000 0.00000 -0.01153 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.01153 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.04214
|
|
23 13PX 0.00000 0.00000 0.02795 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.02795 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.20092
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.72914
|
|
27 14D+1 0.00000 0.00000 -0.36431 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.36431 0.00000
|
|
29 14D+2 -0.28804 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.28804 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.08222
|
|
32 15D+1 0.00000 0.00000 0.18113 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.18113 0.00000
|
|
34 15D+2 0.17185 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.17185 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.00105
|
|
37 16D+1 0.00000 0.00000 -0.00260 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00260 0.00000
|
|
39 16D+2 -0.00309 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.00309 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 1.01055
|
|
42 17D+1 0.00000 0.00000 1.01165 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 1.01165 0.00000
|
|
44 17D+2 1.01289 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 1.01289 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.29534
|
|
47 18F+1 0.00000 0.00000 -0.07610 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.07610 0.00000
|
|
49 18F+2 -0.00711 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.00711 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.00211
|
|
54 19F+1 0.00000 0.00000 -0.00174 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00174 0.00000
|
|
56 19F+2 -0.00131 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.00131 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00374
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.05997
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 -0.16290
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.00233
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 1.03125
|
|
65 6PX 0.00000 0.00000 0.03190 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.03190 0.00000
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 -0.06814
|
|
68 7PX 0.00000 0.00000 0.13601 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.13601 0.00000
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 -0.47260
|
|
71 8PX 0.00000 0.00000 -0.10625 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 -0.10625 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 0.24543
|
|
74 9PX 0.00000 0.00000 0.01774 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.01774 0.00000
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 -0.29024
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.10326
|
|
78 10D+1 0.00000 0.00000 0.07667 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.07667 0.00000
|
|
80 10D+2 -0.01206 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 -0.01206 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.01004
|
|
83 11D+1 0.00000 0.00000 -0.14838 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.14838 0.00000
|
|
85 11D+2 0.01827 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.01827 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.07046
|
|
88 12F+1 0.00000 0.00000 0.06134 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.06134 0.00000
|
|
90 12F+2 -0.02676 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 -0.02676 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.93854 5.70464 8.36116 8.36116 8.47223
|
|
1 1 Na 1S 0.01415 -0.00182 0.00000 0.00000 0.00338
|
|
2 2S -3.45145 -0.14023 0.00000 0.00000 -0.09592
|
|
3 3S 0.49243 -2.51901 0.00000 0.00000 0.34512
|
|
4 4S -8.87506 0.32799 0.00000 0.00000 -0.61083
|
|
5 5S -0.22631 0.36756 0.00000 0.00000 -0.06276
|
|
6 6S -0.18596 -0.02522 0.00000 0.00000 -0.01819
|
|
7 7S 11.84568 0.06224 0.00000 0.00000 0.62695
|
|
8 8PX 0.00000 0.00000 -3.03941 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -3.03941 0.00000
|
|
10 8PZ 0.08858 -0.05110 0.00000 0.00000 -3.04094
|
|
11 9PX 0.00000 0.00000 0.44464 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.44464 0.00000
|
|
13 9PZ -0.32455 -2.22139 0.00000 0.00000 0.70714
|
|
14 10PX 0.00000 0.00000 -0.29488 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.29488 0.00000
|
|
16 10PZ 0.20048 -0.32992 0.00000 0.00000 -0.23899
|
|
17 11PX 0.00000 0.00000 0.11047 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.11047 0.00000
|
|
19 11PZ -0.05337 0.15134 0.00000 0.00000 0.07910
|
|
20 12PX 0.00000 0.00000 3.13499 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 3.13499 0.00000
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|
22 12PZ -0.05943 -0.02341 0.00000 0.00000 3.18004
|
|
23 13PX 0.00000 0.00000 0.02514 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.02514 0.00000
|
|
25 13PZ -0.06031 0.06425 0.00000 0.00000 -0.05720
|
|
26 14D 0 -0.24667 -1.11411 0.00000 0.00000 0.13454
|
|
27 14D+1 0.00000 0.00000 0.01231 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.01231 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.13760 -0.46525 0.00000 0.00000 0.09052
|
|
32 15D+1 0.00000 0.00000 0.01218 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.01218 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 16D 0 -0.00114 -0.00167 0.00000 0.00000 -0.00569
|
|
37 16D+1 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00026 0.00000
|
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00326 0.00240 0.00000 0.00000 -0.01380
|
|
42 17D+1 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.04499 -0.54154 0.00000 0.00000 0.11958
|
|
47 18F+1 0.00000 0.00000 0.02261 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.02261 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00166 0.00359 0.00000 0.00000 0.00245
|
|
54 19F+1 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00009 0.00000
|
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S -0.00200 -0.06849 0.00000 0.00000 0.00204
|
|
61 2S 0.13487 -3.24501 0.00000 0.00000 0.06634
|
|
62 3S 0.11388 -5.19884 0.00000 0.00000 0.12120
|
|
63 4S -0.23213 4.08532 0.00000 0.00000 -0.06443
|
|
64 5S 0.15179 5.75522 0.00000 0.00000 -0.47842
|
|
65 6PX 0.00000 0.00000 -0.00117 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 -0.00117 0.00000
|
|
67 6PZ -0.03854 -0.04247 0.00000 0.00000 -0.00414
|
|
68 7PX 0.00000 0.00000 -0.01079 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 -0.01079 0.00000
|
|
70 7PZ -0.16350 -0.23154 0.00000 0.00000 0.05386
|
|
71 8PX 0.00000 0.00000 0.00511 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00511 0.00000
|
|
73 8PZ 0.14041 0.16132 0.00000 0.00000 0.01249
|
|
74 9PX 0.00000 0.00000 -0.02883 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 -0.02883 0.00000
|
|
76 9PZ -0.20063 -1.74270 0.00000 0.00000 0.16095
|
|
77 10D 0 -0.12009 -0.22705 0.00000 0.00000 -0.05075
|
|
78 10D+1 0.00000 0.00000 -0.00732 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.25969 0.59321 0.00000 0.00000 0.06610
|
|
83 11D+1 0.00000 0.00000 0.02791 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.02791 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 -0.09899 -0.06077 0.00000 0.00000 -0.06138
|
|
88 12F+1 0.00000 0.00000 0.00422 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00422 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 12.45875 12.45875 12.46078 12.46078 12.46266
|
|
1 1 Na 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 8PX 0.00000 0.00000 0.00000 0.00000 0.00080
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00450
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.00378
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00088
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 -0.00132
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00139
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00406
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.00686
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.00108
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.00136 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00206 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00206 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.02416
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.01607 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.01607 0.00000
|
|
51 18F+3 -0.01494 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.01494 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 1.00013
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 1.00010 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 1.00010 0.00000
|
|
58 19F+3 1.00009 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 1.00009 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 -0.00099
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.01576
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00125
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 -0.00196 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 -0.00196 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00739
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00462 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00462 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 -0.00173 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 -0.00173 0.00000
|
|
92 12F+3 0.00047 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 12.46266 12.46517 14.66941 14.66941 14.67773
|
|
1 1 Na 1S 0.00000 -0.00175 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00233 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.03199 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.03738 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.01234 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00550 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 -0.04012 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
9 8PY 0.00080 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00989 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.01361
|
|
12 9PY -0.00450 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.03214 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.00344
|
|
15 10PY -0.00378 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.01367 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00107
|
|
18 11PY 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00242 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00226
|
|
21 12PY -0.00132 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.01189 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.00493
|
|
24 13PY 0.00139 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00565 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.01999 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.11910
|
|
28 14D-1 -0.00406 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.10250 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.10250 0.00000
|
|
31 15D 0 0.00000 -0.01055 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.06256
|
|
33 15D-1 -0.00686 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.06164 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.06164 0.00000
|
|
36 16D 0 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 1.17348
|
|
38 16D-1 -0.00108 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 1.17315 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 1.17315 0.00000
|
|
41 17D 0 0.00000 0.00258 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 -0.61961
|
|
43 17D-1 0.00266 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.61769 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.61769 0.00000
|
|
46 18F 0 0.00000 -0.01622 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.01745
|
|
48 18F-1 -0.02416 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00116 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00116 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 1.00017 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
55 19F-1 1.00013 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00114 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00114 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00106 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.02298 0.00000 0.00000 0.00000
|
|
62 3S 0.00000 0.04765 0.00000 0.00000 0.00000
|
|
63 4S 0.00000 -0.02471 0.00000 0.00000 0.00000
|
|
64 5S 0.00000 -0.04927 0.00000 0.00000 0.00000
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 -0.00291
|
|
66 6PY 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00126 0.00000 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 -0.02078
|
|
69 7PY 0.00150 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ 0.00000 -0.00388 0.00000 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.01165
|
|
72 8PY -0.00099 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ 0.00000 -0.00415 0.00000 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 -0.00758
|
|
75 9PY 0.01576 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ 0.00000 0.03592 0.00000 0.00000 0.00000
|
|
77 10D 0 0.00000 0.01323 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01021
|
|
79 10D-1 0.00125 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00161 0.00000
|
|
82 11D 0 0.00000 -0.02430 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.03149
|
|
84 11D-1 -0.00739 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 -0.00379 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 -0.00379 0.00000
|
|
87 12F 0 0.00000 0.00368 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00807
|
|
89 12F-1 0.00122 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00331 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00331 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93
|
|
V V V
|
|
Eigenvalues -- 14.67773 14.70924 25.49413
|
|
1 1 Na 1S 0.00000 0.00098 -1.74906
|
|
2 2S 0.00000 -0.00553 -7.49968
|
|
3 3S 0.00000 0.24387 0.42744
|
|
4 4S 0.00000 -0.16199 -8.26517
|
|
5 5S 0.00000 -0.05780 -0.19450
|
|
6 6S 0.00000 -0.00214 3.84700
|
|
7 7S 0.00000 0.12661 12.86162
|
|
8 8PX 0.00000 0.00000 0.00000
|
|
9 8PY 0.00031 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.02273 -0.03170
|
|
11 9PX 0.00000 0.00000 0.00000
|
|
12 9PY 0.01361 0.00000 0.00000
|
|
13 9PZ 0.00000 0.23882 -0.16932
|
|
14 10PX 0.00000 0.00000 0.00000
|
|
15 10PY -0.00344 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.01602 0.11288
|
|
17 11PX 0.00000 0.00000 0.00000
|
|
18 11PY 0.00107 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.00328 -0.02967
|
|
20 12PX 0.00000 0.00000 0.00000
|
|
21 12PY 0.00226 0.00000 0.00000
|
|
22 12PZ 0.00000 0.04434 0.04152
|
|
23 13PX 0.00000 0.00000 0.00000
|
|
24 13PY -0.00493 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.03967 -0.02415
|
|
26 14D 0 0.00000 0.24468 -0.12886
|
|
27 14D+1 0.00000 0.00000 0.00000
|
|
28 14D-1 0.11910 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.04449 0.08462
|
|
32 15D+1 0.00000 0.00000 0.00000
|
|
33 15D-1 -0.06256 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 1.17501 0.00134
|
|
37 16D+1 0.00000 0.00000 0.00000
|
|
38 16D-1 1.17348 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.62801 -0.00089
|
|
42 17D+1 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.61961 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.08607 -0.01013
|
|
47 18F+1 0.00000 0.00000 0.00000
|
|
48 18F-1 0.01745 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.00015 -0.00231
|
|
54 19F+1 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00078 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00114 -0.00178
|
|
61 2S 0.00000 0.01147 -0.01685
|
|
62 3S 0.00000 0.04115 -0.06026
|
|
63 4S 0.00000 0.01022 -0.00240
|
|
64 5S 0.00000 -0.30915 0.11643
|
|
65 6PX 0.00000 0.00000 0.00000
|
|
66 6PY -0.00291 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00760 -0.01055
|
|
68 7PX 0.00000 0.00000 0.00000
|
|
69 7PY -0.02078 0.00000 0.00000
|
|
70 7PZ 0.00000 0.09266 -0.04921
|
|
71 8PX 0.00000 0.00000 0.00000
|
|
72 8PY 0.01165 0.00000 0.00000
|
|
73 8PZ 0.00000 -0.03264 0.04598
|
|
74 9PX 0.00000 0.00000 0.00000
|
|
75 9PY -0.00758 0.00000 0.00000
|
|
76 9PZ 0.00000 0.12491 -0.13112
|
|
77 10D 0 0.00000 -0.00774 -0.05329
|
|
78 10D+1 0.00000 0.00000 0.00000
|
|
79 10D-1 -0.01021 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 -0.02435 0.14322
|
|
83 11D+1 0.00000 0.00000 0.00000
|
|
84 11D-1 0.03149 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 -0.00474 -0.04413
|
|
88 12F+1 0.00000 0.00000 0.00000
|
|
89 12F-1 -0.00807 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.05998
|
|
2 2S -0.20143 0.67632
|
|
3 3S 0.00259 -0.00969 0.03004
|
|
4 4S -0.06037 0.20226 -0.00088 0.06090
|
|
5 5S -0.00042 0.00164 -0.00633 0.00005 0.00141
|
|
6 6S 0.00004 -0.00006 -0.00010 -0.00003 0.00002
|
|
7 7S -0.00090 0.00349 -0.00818 0.00037 0.00173
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00400 0.01481 -0.02675 -0.01401 0.00602
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00195 -0.00689 0.01379 -0.00113 -0.00279
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00024 0.00080 -0.00111 0.00014 0.00032
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ -0.00016 0.00061 -0.00184 0.00008 0.00042
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00051 -0.00085 -0.00044 -0.00027 0.00009
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00116 -0.00370 0.00094 -0.00105 -0.00020
|
|
26 14D 0 0.00127 -0.00452 0.00848 -0.00069 -0.00174
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00042 0.00153 -0.00327 0.00024 0.00079
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00002 0.00003 0.00001 -0.00001
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00025 -0.00087 0.00100 -0.00013 -0.00021
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00034 -0.00120 0.00218 -0.00019 -0.00042
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00001 -0.00003 0.00004 0.00000 -0.00001
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00035 -0.00128 0.00299 -0.00042 0.00014
|
|
61 2S -0.00130 0.00477 -0.01095 0.00146 -0.00055
|
|
62 3S 0.00250 -0.00890 0.01758 -0.00178 0.00143
|
|
63 4S 0.00026 -0.00089 0.00112 -0.00016 0.00034
|
|
64 5S 0.00062 -0.00232 0.00623 -0.00057 0.00222
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00401 -0.01509 0.03875 -0.00143 -0.00880
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ -0.00823 0.03050 -0.08475 0.00408 0.01880
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ -0.00398 0.01465 -0.03955 0.00205 0.00881
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ -0.00559 0.02075 -0.05812 0.00274 0.01302
|
|
77 10D 0 0.00005 -0.00019 0.00083 -0.00003 -0.00017
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00017 -0.00070 0.00357 -0.00002 -0.00075
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 -0.00004 0.00014 -0.00072 0.00000 0.00015
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00003 0.00228
|
|
8 8PX 0.00000 0.00000 0.99810
|
|
9 8PY 0.00000 0.00000 0.00000 0.99810
|
|
10 8PZ 0.00050 0.01468 0.00000 0.00000 1.00861
|
|
11 9PX 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
13 9PZ -0.00005 -0.00376 0.00000 0.00000 -0.01339
|
|
14 10PX 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
16 10PZ 0.00000 0.00031 0.00000 0.00000 0.00185
|
|
17 11PX 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00099 0.00000
|
|
19 11PZ 0.00001 0.00049 0.00000 0.00000 0.00061
|
|
20 12PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
22 12PZ 0.00000 0.00011 0.00000 0.00000 -0.00061
|
|
23 13PX 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00149 0.00000
|
|
25 13PZ 0.00000 -0.00026 0.00000 0.00000 -0.00053
|
|
26 14D 0 -0.00003 -0.00235 0.00000 0.00000 -0.01317
|
|
27 14D+1 0.00000 0.00000 -0.00578 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.00578 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00001 0.00090 0.00000 0.00000 0.00278
|
|
32 15D+1 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.00001 0.00000 0.00000 -0.00019
|
|
37 16D+1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.00030 0.00000 0.00000 -0.00467
|
|
42 17D+1 0.00000 0.00000 -0.00360 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.00001 -0.00061 0.00000 0.00000 -0.00381
|
|
47 18F+1 0.00000 0.00000 -0.00111 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.00001 0.00000 0.00000 -0.00016
|
|
54 19F+1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S -0.00001 -0.00050 0.00000 0.00000 -0.00228
|
|
61 2S 0.00002 0.00199 0.00000 0.00000 0.00844
|
|
62 3S -0.00007 -0.00449 0.00000 0.00000 -0.01706
|
|
63 4S -0.00001 -0.00034 0.00000 0.00000 -0.00207
|
|
64 5S -0.00003 -0.00145 0.00000 0.00000 -0.00049
|
|
65 6PX 0.00000 0.00000 0.00660 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00660 0.00000
|
|
67 6PZ -0.00011 -0.01097 0.00000 0.00000 -0.01678
|
|
68 7PX 0.00000 0.00000 -0.01301 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 -0.01301 0.00000
|
|
70 7PZ 0.00027 0.02283 0.00000 0.00000 0.03364
|
|
71 8PX 0.00000 0.00000 -0.00676 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 -0.00676 0.00000
|
|
73 8PZ 0.00013 0.01063 0.00000 0.00000 0.01696
|
|
74 9PX 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 -0.01020 0.00000
|
|
76 9PZ 0.00018 0.01566 0.00000 0.00000 0.02322
|
|
77 10D 0 0.00000 -0.00021 0.00000 0.00000 0.00102
|
|
78 10D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.00001 -0.00095 0.00000 0.00000 -0.00026
|
|
83 11D+1 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.00104 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00019 0.00000 0.00000 0.00017
|
|
88 12F+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 9PX 0.00127
|
|
12 9PY 0.00000 0.00127
|
|
13 9PZ 0.00000 0.00000 0.00651
|
|
14 10PX 0.00122 0.00000 0.00000 0.00117
|
|
15 10PY 0.00000 0.00122 0.00000 0.00000 0.00117
|
|
16 10PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
17 11PX 0.00015 0.00000 0.00000 0.00015 0.00000
|
|
18 11PY 0.00000 0.00015 0.00000 0.00000 0.00015
|
|
19 11PZ 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
20 12PX -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
21 12PY 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
22 12PZ 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
23 13PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
24 13PY 0.00000 0.00001 0.00000 0.00000 0.00001
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|
25 13PZ 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00398 0.00000 0.00000
|
|
27 14D+1 0.00075 0.00000 0.00000 0.00071 0.00000
|
|
28 14D-1 0.00000 0.00075 0.00000 0.00000 0.00071
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.00136 0.00000 0.00000
|
|
32 15D+1 0.00102 0.00000 0.00000 0.00098 0.00000
|
|
33 15D-1 0.00000 0.00102 0.00000 0.00000 0.00098
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
42 17D+1 0.00008 0.00000 0.00000 0.00008 0.00000
|
|
43 17D-1 0.00000 0.00008 0.00000 0.00000 0.00008
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
47 18F+1 0.00051 0.00000 0.00000 0.00049 0.00000
|
|
48 18F-1 0.00000 0.00051 0.00000 0.00000 0.00049
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00254 0.00000 0.00000
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90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 6PY 1.00690
|
|
67 6PZ 0.00000 1.00540
|
|
68 7PX 0.00000 0.00000 0.25855
|
|
69 7PY -0.13017 0.00000 0.00000 0.25855
|
|
70 7PZ 0.00000 -0.12837 0.00000 0.00000 0.25297
|
|
71 8PX 0.00000 0.00000 0.12160 0.00000 0.00000
|
|
72 8PY -0.00212 0.00000 0.00000 0.12160 0.00000
|
|
73 8PZ 0.00000 0.00013 0.00000 0.00000 0.11773
|
|
74 9PX 0.00000 0.00000 0.19000 0.00000 0.00000
|
|
75 9PY -0.08937 0.00000 0.00000 0.19000 0.00000
|
|
76 9PZ 0.00000 -0.08387 0.00000 0.00000 0.17501
|
|
77 10D 0 0.00000 0.00085 0.00000 0.00000 -0.00239
|
|
78 10D+1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
79 10D-1 0.00094 0.00000 0.00000 -0.00217 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00546 0.00000 0.00000 -0.01015
|
|
83 11D+1 0.00000 0.00000 -0.00696 0.00000 0.00000
|
|
84 11D-1 0.00336 0.00000 0.00000 -0.00696 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 -0.00098 0.00000 0.00000 0.00201
|
|
88 12F+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
89 12F-1 -0.00064 0.00000 0.00000 0.00137 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8PX 0.06090
|
|
72 8PY 0.00000 0.06090
|
|
73 8PZ 0.00000 0.00000 0.05863
|
|
74 9PX 0.08976 0.00000 0.00000 0.13967
|
|
75 9PY 0.00000 0.08976 0.00000 0.00000 0.13967
|
|
76 9PZ 0.00000 0.00000 0.08183 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
78 10D+1 -0.00103 0.00000 0.00000 -0.00160 0.00000
|
|
79 10D-1 0.00000 -0.00103 0.00000 0.00000 -0.00160
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 -0.00468 0.00000 0.00000
|
|
83 11D+1 -0.00328 0.00000 0.00000 -0.00512 0.00000
|
|
84 11D-1 0.00000 -0.00328 0.00000 0.00000 -0.00512
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
88 12F+1 0.00065 0.00000 0.00000 0.00101 0.00000
|
|
89 12F-1 0.00000 0.00065 0.00000 0.00000 0.00101
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9PZ 0.12131
|
|
77 10D 0 -0.00164 0.00003
|
|
78 10D+1 0.00000 0.00000 0.00002
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00002
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.00695 0.00010 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00137 -0.00002 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10D-2 0.00000
|
|
82 11D 0 0.00000 0.00043
|
|
83 11D+1 0.00000 0.00000 0.00019
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00019
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 11D-2 0.00000
|
|
87 12F 0 0.00000 0.00002
|
|
88 12F+1 0.00000 0.00000 0.00001
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00001
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93
|
|
91 12F-2 0.00000
|
|
92 12F+3 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.05998
|
|
2 2S -0.20143 0.67632
|
|
3 3S 0.00259 -0.00969 0.03004
|
|
4 4S -0.06037 0.20226 -0.00088 0.06090
|
|
5 5S -0.00042 0.00164 -0.00633 0.00005 0.00141
|
|
6 6S 0.00004 -0.00006 -0.00010 -0.00003 0.00002
|
|
7 7S -0.00090 0.00349 -0.00818 0.00037 0.00173
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00400 0.01481 -0.02675 -0.01401 0.00602
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00195 -0.00689 0.01379 -0.00113 -0.00279
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00024 0.00080 -0.00111 0.00014 0.00032
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ -0.00016 0.00061 -0.00184 0.00008 0.00042
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00051 -0.00085 -0.00044 -0.00027 0.00009
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00116 -0.00370 0.00094 -0.00105 -0.00020
|
|
26 14D 0 0.00127 -0.00452 0.00848 -0.00069 -0.00174
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00042 0.00153 -0.00327 0.00024 0.00079
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00002 0.00003 0.00001 -0.00001
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00025 -0.00087 0.00100 -0.00013 -0.00021
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00034 -0.00120 0.00218 -0.00019 -0.00042
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00001 -0.00003 0.00004 0.00000 -0.00001
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00035 -0.00128 0.00299 -0.00042 0.00014
|
|
61 2S -0.00130 0.00477 -0.01095 0.00146 -0.00055
|
|
62 3S 0.00250 -0.00890 0.01758 -0.00178 0.00143
|
|
63 4S 0.00026 -0.00089 0.00112 -0.00016 0.00034
|
|
64 5S 0.00062 -0.00232 0.00623 -0.00057 0.00222
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00401 -0.01509 0.03875 -0.00143 -0.00880
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ -0.00823 0.03050 -0.08475 0.00408 0.01880
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ -0.00398 0.01465 -0.03955 0.00205 0.00881
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ -0.00559 0.02075 -0.05812 0.00274 0.01302
|
|
77 10D 0 0.00005 -0.00019 0.00083 -0.00003 -0.00017
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00017 -0.00070 0.00357 -0.00002 -0.00075
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 -0.00004 0.00014 -0.00072 0.00000 0.00015
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00003 0.00228
|
|
8 8PX 0.00000 0.00000 0.99810
|
|
9 8PY 0.00000 0.00000 0.00000 0.99810
|
|
10 8PZ 0.00050 0.01468 0.00000 0.00000 1.00861
|
|
11 9PX 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
13 9PZ -0.00005 -0.00376 0.00000 0.00000 -0.01339
|
|
14 10PX 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
16 10PZ 0.00000 0.00031 0.00000 0.00000 0.00185
|
|
17 11PX 0.00000 0.00000 -0.00099 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00099 0.00000
|
|
19 11PZ 0.00001 0.00049 0.00000 0.00000 0.00061
|
|
20 12PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
22 12PZ 0.00000 0.00011 0.00000 0.00000 -0.00061
|
|
23 13PX 0.00000 0.00000 0.00149 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00149 0.00000
|
|
25 13PZ 0.00000 -0.00026 0.00000 0.00000 -0.00053
|
|
26 14D 0 -0.00003 -0.00235 0.00000 0.00000 -0.01317
|
|
27 14D+1 0.00000 0.00000 -0.00578 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.00578 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00001 0.00090 0.00000 0.00000 0.00278
|
|
32 15D+1 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00145 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.00001 0.00000 0.00000 -0.00019
|
|
37 16D+1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.00030 0.00000 0.00000 -0.00467
|
|
42 17D+1 0.00000 0.00000 -0.00360 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00360 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.00001 -0.00061 0.00000 0.00000 -0.00381
|
|
47 18F+1 0.00000 0.00000 -0.00111 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.00001 0.00000 0.00000 -0.00016
|
|
54 19F+1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S -0.00001 -0.00050 0.00000 0.00000 -0.00228
|
|
61 2S 0.00002 0.00199 0.00000 0.00000 0.00844
|
|
62 3S -0.00007 -0.00449 0.00000 0.00000 -0.01706
|
|
63 4S -0.00001 -0.00034 0.00000 0.00000 -0.00207
|
|
64 5S -0.00003 -0.00145 0.00000 0.00000 -0.00049
|
|
65 6PX 0.00000 0.00000 0.00660 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00660 0.00000
|
|
67 6PZ -0.00011 -0.01097 0.00000 0.00000 -0.01678
|
|
68 7PX 0.00000 0.00000 -0.01301 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 -0.01301 0.00000
|
|
70 7PZ 0.00027 0.02283 0.00000 0.00000 0.03364
|
|
71 8PX 0.00000 0.00000 -0.00676 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 -0.00676 0.00000
|
|
73 8PZ 0.00013 0.01063 0.00000 0.00000 0.01696
|
|
74 9PX 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 -0.01020 0.00000
|
|
76 9PZ 0.00018 0.01566 0.00000 0.00000 0.02322
|
|
77 10D 0 0.00000 -0.00021 0.00000 0.00000 0.00102
|
|
78 10D+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.00001 -0.00095 0.00000 0.00000 -0.00026
|
|
83 11D+1 0.00000 0.00000 -0.00104 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 -0.00104 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00019 0.00000 0.00000 0.00017
|
|
88 12F+1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00023 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 9PX 0.00127
|
|
12 9PY 0.00000 0.00127
|
|
13 9PZ 0.00000 0.00000 0.00651
|
|
14 10PX 0.00122 0.00000 0.00000 0.00117
|
|
15 10PY 0.00000 0.00122 0.00000 0.00000 0.00117
|
|
16 10PZ 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
17 11PX 0.00015 0.00000 0.00000 0.00015 0.00000
|
|
18 11PY 0.00000 0.00015 0.00000 0.00000 0.00015
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81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00028
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 2S 1.05277
|
|
62 3S -0.19052 0.34606
|
|
63 4S 0.05765 0.03833 0.01081
|
|
64 5S -0.11854 0.23414 0.02693 0.15968
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 1.00690
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00324 -0.00829 -0.00220 -0.00915 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 -0.13017
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ -0.00553 0.01377 0.00386 0.02562 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 -0.00212
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ -0.00436 0.00920 0.00208 0.01412 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 -0.08937
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ -0.00928 0.01797 0.00353 0.02344 0.00000
|
|
77 10D 0 -0.00035 0.00062 0.00005 0.00027 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00094
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.00111 0.00235 0.00019 0.00095 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00336
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00035 -0.00069 -0.00006 -0.00034 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00064
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 6PY 1.00690
|
|
67 6PZ 0.00000 1.00540
|
|
68 7PX 0.00000 0.00000 0.25855
|
|
69 7PY -0.13017 0.00000 0.00000 0.25855
|
|
70 7PZ 0.00000 -0.12837 0.00000 0.00000 0.25297
|
|
71 8PX 0.00000 0.00000 0.12160 0.00000 0.00000
|
|
72 8PY -0.00212 0.00000 0.00000 0.12160 0.00000
|
|
73 8PZ 0.00000 0.00013 0.00000 0.00000 0.11773
|
|
74 9PX 0.00000 0.00000 0.19000 0.00000 0.00000
|
|
75 9PY -0.08937 0.00000 0.00000 0.19000 0.00000
|
|
76 9PZ 0.00000 -0.08387 0.00000 0.00000 0.17501
|
|
77 10D 0 0.00000 0.00085 0.00000 0.00000 -0.00239
|
|
78 10D+1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
79 10D-1 0.00094 0.00000 0.00000 -0.00217 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00546 0.00000 0.00000 -0.01015
|
|
83 11D+1 0.00000 0.00000 -0.00696 0.00000 0.00000
|
|
84 11D-1 0.00336 0.00000 0.00000 -0.00696 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 -0.00098 0.00000 0.00000 0.00201
|
|
88 12F+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
89 12F-1 -0.00064 0.00000 0.00000 0.00137 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8PX 0.06090
|
|
72 8PY 0.00000 0.06090
|
|
73 8PZ 0.00000 0.00000 0.05863
|
|
74 9PX 0.08976 0.00000 0.00000 0.13967
|
|
75 9PY 0.00000 0.08976 0.00000 0.00000 0.13967
|
|
76 9PZ 0.00000 0.00000 0.08183 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 -0.00113 0.00000 0.00000
|
|
78 10D+1 -0.00103 0.00000 0.00000 -0.00160 0.00000
|
|
79 10D-1 0.00000 -0.00103 0.00000 0.00000 -0.00160
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 -0.00468 0.00000 0.00000
|
|
83 11D+1 -0.00328 0.00000 0.00000 -0.00512 0.00000
|
|
84 11D-1 0.00000 -0.00328 0.00000 0.00000 -0.00512
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
88 12F+1 0.00065 0.00000 0.00000 0.00101 0.00000
|
|
89 12F-1 0.00000 0.00065 0.00000 0.00000 0.00101
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9PZ 0.12131
|
|
77 10D 0 -0.00164 0.00003
|
|
78 10D+1 0.00000 0.00000 0.00002
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00002
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 -0.00695 0.00010 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00137 -0.00002 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10D-2 0.00000
|
|
82 11D 0 0.00000 0.00043
|
|
83 11D+1 0.00000 0.00000 0.00019
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00019
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 11D-2 0.00000
|
|
87 12F 0 0.00000 0.00002
|
|
88 12F+1 0.00000 0.00000 0.00001
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00001
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93
|
|
91 12F-2 0.00000
|
|
92 12F+3 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.11995
|
|
2 2S -0.10063 1.35264
|
|
3 3S 0.00014 -0.00455 0.06008
|
|
4 4S -0.01936 0.32559 -0.00088 0.12181
|
|
5 5S -0.00002 0.00044 -0.01086 0.00003 0.00282
|
|
6 6S 0.00006 -0.00009 -0.00002 -0.00003 0.00000
|
|
7 7S -0.00036 0.00622 -0.00660 0.00072 0.00080
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 -0.00089 0.00000 -0.00005
|
|
62 3S 0.00000 -0.00003 0.00697 -0.00005 0.00058
|
|
63 4S 0.00000 0.00000 0.00023 0.00000 0.00007
|
|
64 5S 0.00000 -0.00013 0.00437 -0.00009 0.00160
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00000 -0.00059 0.00000 0.00006
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ 0.00001 -0.00057 0.02587 -0.00039 -0.00252
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00400 -0.00002 -0.00037
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ 0.00018 -0.00495 0.04671 -0.00139 -0.00535
|
|
77 10D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 -0.00004 0.00054 0.00000 -0.00002
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00003 0.00457
|
|
8 8PX 0.00000 0.00000 1.99620
|
|
9 8PY 0.00000 0.00000 0.00000 1.99620
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 2.01722
|
|
11 9PX 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00530
|
|
14 10PX 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
17 11PX 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
20 12PX 0.00000 0.00000 -0.00016 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00115
|
|
23 13PX 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00219 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00078
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
62 3S 0.00000 -0.00006 0.00000 0.00000 -0.00050
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
64 5S 0.00000 -0.00016 0.00000 0.00000 -0.00005
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 19F+2 0.00000
|
|
57 19F-2 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16992
|
|
61 2S 0.00000 0.00000 0.00000 0.00000 -0.16338
|
|
62 3S 0.00000 0.00000 0.00000 0.00000 -0.00416
|
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.00506
|
|
64 5S 0.00000 0.00000 0.00000 0.00000 0.00246
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 2S 2.10554
|
|
62 3S -0.05785 0.69213
|
|
63 4S 0.08559 0.05298 0.02161
|
|
64 5S -0.06267 0.40045 0.03150 0.31937
|
|
65 6PX 0.00000 0.00000 0.00000 0.00000 2.01379
|
|
66 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PX 0.00000 0.00000 0.00000 0.00000 -0.04040
|
|
69 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8PX 0.00000 0.00000 0.00000 0.00000 -0.00194
|
|
72 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9PX 0.00000 0.00000 0.00000 0.00000 -0.01013
|
|
75 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 6PY 2.01379
|
|
67 6PZ 0.00000 2.01081
|
|
68 7PX 0.00000 0.00000 0.51709
|
|
69 7PY -0.04040 0.00000 0.00000 0.51709
|
|
70 7PZ 0.00000 -0.03984 0.00000 0.00000 0.50595
|
|
71 8PX 0.00000 0.00000 0.17977 0.00000 0.00000
|
|
72 8PY -0.00194 0.00000 0.00000 0.17977 0.00000
|
|
73 8PZ 0.00000 0.00011 0.00000 0.00000 0.17405
|
|
74 9PX 0.00000 0.00000 0.26931 0.00000 0.00000
|
|
75 9PY -0.01013 0.00000 0.00000 0.26931 0.00000
|
|
76 9PZ 0.00000 -0.00951 0.00000 0.00000 0.24807
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8PX 0.12180
|
|
72 8PY 0.00000 0.12180
|
|
73 8PZ 0.00000 0.00000 0.11726
|
|
74 9PX 0.05723 0.00000 0.00000 0.27933
|
|
75 9PY 0.00000 0.05723 0.00000 0.00000 0.27933
|
|
76 9PZ 0.00000 0.00000 0.05218 0.00000 0.00000
|
|
77 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9PZ 0.24262
|
|
77 10D 0 0.00000 0.00005
|
|
78 10D+1 0.00000 0.00000 0.00004
|
|
79 10D-1 0.00000 0.00000 0.00000 0.00004
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00000 0.00012 0.00000 0.00000 0.00000
|
|
83 11D+1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10D-2 0.00000
|
|
82 11D 0 0.00000 0.00087
|
|
83 11D+1 0.00000 0.00000 0.00038
|
|
84 11D-1 0.00000 0.00000 0.00000 0.00038
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 11D-2 0.00000
|
|
87 12F 0 0.00000 0.00004
|
|
88 12F+1 0.00000 0.00000 0.00001
|
|
89 12F-1 0.00000 0.00000 0.00000 0.00001
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93
|
|
91 12F-2 0.00000
|
|
92 12F+3 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99997 0.99998 0.99998 0.00000
|
|
2 2S 1.57389 0.78695 0.78695 0.00000
|
|
3 3S 0.12457 0.06229 0.06229 0.00000
|
|
4 4S 0.42594 0.21297 0.21297 0.00000
|
|
5 5S -0.01278 -0.00639 -0.00639 0.00000
|
|
6 6S -0.00006 -0.00003 -0.00003 0.00000
|
|
7 7S -0.00278 -0.00139 -0.00139 0.00000
|
|
8 8PX 1.99732 0.99866 0.99866 0.00000
|
|
9 8PY 1.99732 0.99866 0.99866 0.00000
|
|
10 8PZ 2.00128 1.00064 1.00064 0.00000
|
|
11 9PX 0.01831 0.00915 0.00915 0.00000
|
|
12 9PY 0.01831 0.00915 0.00915 0.00000
|
|
13 9PZ 0.06743 0.03371 0.03371 0.00000
|
|
14 10PX 0.01863 0.00932 0.00932 0.00000
|
|
15 10PY 0.01863 0.00932 0.00932 0.00000
|
|
16 10PZ 0.00616 0.00308 0.00308 0.00000
|
|
17 11PX 0.00137 0.00068 0.00068 0.00000
|
|
18 11PY 0.00137 0.00068 0.00068 0.00000
|
|
19 11PZ 0.00184 0.00092 0.00092 0.00000
|
|
20 12PX -0.00017 -0.00008 -0.00008 0.00000
|
|
21 12PY -0.00017 -0.00008 -0.00008 0.00000
|
|
22 12PZ -0.00136 -0.00068 -0.00068 0.00000
|
|
23 13PX 0.00224 0.00112 0.00112 0.00000
|
|
24 13PY 0.00224 0.00112 0.00112 0.00000
|
|
25 13PZ 0.00113 0.00057 0.00057 0.00000
|
|
26 14D 0 0.03314 0.01657 0.01657 0.00000
|
|
27 14D+1 0.01467 0.00733 0.00733 0.00000
|
|
28 14D-1 0.01467 0.00733 0.00733 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00749 0.00374 0.00374 0.00000
|
|
32 15D+1 0.02334 0.01167 0.01167 0.00000
|
|
33 15D-1 0.02334 0.01167 0.01167 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00038 0.00019 0.00019 0.00000
|
|
42 17D+1 0.00010 0.00005 0.00005 0.00000
|
|
43 17D-1 0.00010 0.00005 0.00005 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00691 0.00345 0.00345 0.00000
|
|
47 18F+1 0.01127 0.00564 0.00564 0.00000
|
|
48 18F-1 0.01127 0.00564 0.00564 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000
|
|
60 2 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
|
61 2S 1.90219 0.95110 0.95110 0.00000
|
|
62 3S 1.11771 0.55886 0.55886 0.00000
|
|
63 4S 0.18852 0.09426 0.09426 0.00000
|
|
64 5S 0.71756 0.35878 0.35878 0.00000
|
|
65 6PX 1.96055 0.98028 0.98028 0.00000
|
|
66 6PY 1.96055 0.98028 0.98028 0.00000
|
|
67 6PZ 1.96001 0.98000 0.98000 0.00000
|
|
68 7PX 0.95300 0.47650 0.47650 0.00000
|
|
69 7PY 0.95300 0.47650 0.47650 0.00000
|
|
70 7PZ 0.94059 0.47030 0.47030 0.00000
|
|
71 8PX 0.36159 0.18079 0.18079 0.00000
|
|
72 8PY 0.36159 0.18079 0.18079 0.00000
|
|
73 8PZ 0.35418 0.17709 0.17709 0.00000
|
|
74 9PX 0.63650 0.31825 0.31825 0.00000
|
|
75 9PY 0.63650 0.31825 0.31825 0.00000
|
|
76 9PZ 0.58395 0.29198 0.29198 0.00000
|
|
77 10D 0 0.00026 0.00013 0.00013 0.00000
|
|
78 10D+1 0.00015 0.00008 0.00008 0.00000
|
|
79 10D-1 0.00015 0.00008 0.00008 0.00000
|
|
80 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
81 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
82 11D 0 0.00185 0.00092 0.00092 0.00000
|
|
83 11D+1 0.00110 0.00055 0.00055 0.00000
|
|
84 11D-1 0.00110 0.00055 0.00055 0.00000
|
|
85 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
86 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
87 12F 0 0.00005 0.00002 0.00002 0.00000
|
|
88 12F+1 0.00004 0.00002 0.00002 0.00000
|
|
89 12F-1 0.00004 0.00002 0.00002 0.00000
|
|
90 12F+2 0.00000 0.00000 0.00000 0.00000
|
|
91 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
92 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
93 12F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.091415 0.315872
|
|
2 Cl 0.315872 17.276840
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.592712 0.000000
|
|
2 Cl -0.592712 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Na 0.592712 0.000000
|
|
2 Cl -0.592712 0.000000
|
|
Electronic spatial extent (au): <R**2>= 169.4070
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -9.1649 Tot= 9.1649
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.2010 YY= -19.2010 ZZ= -10.6758
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.8418 YY= -2.8418 ZZ= 5.6835
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -41.9134 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -9.0995 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -9.0995 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.5956 YYYY= -24.5956 ZZZZ= -112.2152 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.1985 XXZZ= -25.8530 YYZZ= -25.8530
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.191699366092D+01 E-N=-1.570671766053D+03 KE= 6.214797698940D+02
|
|
Symmetry A1 KE= 5.072149280632D+02
|
|
Symmetry A2 KE= 9.517447801230D-52
|
|
Symmetry B1 KE= 5.713242091537D+01
|
|
Symmetry B2 KE= 5.713242091537D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -104.700698 137.134291
|
|
2 O -40.501979 56.273756
|
|
3 O -10.426516 21.787883
|
|
4 O -7.892677 20.642723
|
|
5 O -7.892440 20.647299
|
|
6 O -7.892440 20.647299
|
|
7 O -2.821484 6.834165
|
|
8 O -1.544524 5.886732
|
|
9 O -1.544198 5.886268
|
|
10 O -1.544198 5.886268
|
|
11 O -0.940768 2.952117
|
|
12 O -0.369040 2.095798
|
|
13 O -0.352240 2.032644
|
|
14 O -0.352240 2.032644
|
|
15 V -0.016144 0.150810
|
|
16 V 0.024280 0.064200
|
|
17 V 0.024280 0.064200
|
|
18 V 0.043605 0.105975
|
|
19 V 0.086792 0.186444
|
|
20 V 0.086792 0.186444
|
|
21 V 0.097784 0.224397
|
|
22 V 0.138349 0.429962
|
|
23 V 0.162929 0.203354
|
|
24 V 0.162929 0.203354
|
|
25 V 0.202417 0.357680
|
|
26 V 0.202417 0.357680
|
|
27 V 0.236975 0.429449
|
|
28 V 0.301815 0.689786
|
|
29 V 0.301815 0.689786
|
|
30 V 0.356347 0.863855
|
|
31 V 0.480005 0.671031
|
|
32 V 0.480005 0.671031
|
|
33 V 0.498706 0.647866
|
|
34 V 0.498706 0.647866
|
|
35 V 0.504907 1.005858
|
|
36 V 0.535850 0.669416
|
|
37 V 0.535850 0.669416
|
|
38 V 0.546837 0.628700
|
|
39 V 0.546837 0.628700
|
|
40 V 0.557139 0.822402
|
|
41 V 0.594155 0.779504
|
|
42 V 0.594155 0.779504
|
|
43 V 0.676584 1.617821
|
|
44 V 0.676584 1.617821
|
|
45 V 0.783375 1.811514
|
|
46 V 0.837264 1.395088
|
|
47 V 0.837264 1.395088
|
|
48 V 0.924927 2.178545
|
|
49 V 1.041040 1.650951
|
|
50 V 1.041040 1.650951
|
|
51 V 1.064538 2.768885
|
|
52 V 1.423260 3.379770
|
|
53 V 1.699617 4.314501
|
|
54 V 1.699617 4.314501
|
|
55 V 1.745357 4.159733
|
|
56 V 2.391376 4.173685
|
|
57 V 2.391376 4.173685
|
|
58 V 2.466476 3.734343
|
|
59 V 2.466476 3.734343
|
|
60 V 2.496561 3.749270
|
|
61 V 2.527333 3.178837
|
|
62 V 2.527333 3.178837
|
|
63 V 2.547933 3.245588
|
|
64 V 2.547933 3.245588
|
|
65 V 2.652261 4.018494
|
|
66 V 2.652261 4.018494
|
|
67 V 2.690451 4.469030
|
|
68 V 2.754838 8.559798
|
|
69 V 2.754838 8.559798
|
|
70 V 2.932020 8.766830
|
|
71 V 3.468293 5.434940
|
|
72 V 3.468293 5.434940
|
|
73 V 3.489181 5.455363
|
|
74 V 3.489181 5.455363
|
|
75 V 3.553978 5.537160
|
|
76 V 4.938545 11.103183
|
|
77 V 5.704635 15.026572
|
|
78 V 8.361165 20.305055
|
|
79 V 8.361165 20.305055
|
|
80 V 8.472229 20.363376
|
|
81 V 12.458745 15.595093
|
|
82 V 12.458745 15.595093
|
|
83 V 12.460775 15.595242
|
|
84 V 12.460775 15.595242
|
|
85 V 12.462660 15.596021
|
|
86 V 12.462660 15.596021
|
|
87 V 12.465169 15.598522
|
|
88 V 14.669411 21.783216
|
|
89 V 14.669411 21.783216
|
|
90 V 14.677732 21.788453
|
|
91 V 14.677732 21.788453
|
|
92 V 14.709238 21.814899
|
|
93 V 25.494133 74.183199
|
|
Total kinetic energy from orbitals= 6.214797698940D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 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 Na(23) 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) 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 13:31:06 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-RW\Gen\Cl1Na1\LOOS\09-Apr-2019\0\\#
|
|
p ROCCSD(T,Window=(7,0)) GEN pop=full gfprint\\G2\\0,1\Na\Cl,1,2.36076
|
|
42\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4544447\MP2=-621.91949
|
|
62\MP3=-621.9400887\PUHF=-621.4544447\PMP2-0=-621.9194962\MP4SDQ=-621.
|
|
9395896\CCSD=-621.9391039\CCSD(T)=-621.9505628\RMSD=4.787e-09\PG=C*V [
|
|
C*(Na1Cl1)]\\@
|
|
|
|
|
|
POCKETA-POCKETA
|
|
BARON VON RICHTOFEN
|
|
SLAUGHTERED THE ALLIES WITH
|
|
HARDLY A CARE.
|
|
KILLED EIGHTY-ONE WITH HIS
|
|
BLOOD-COLORED TRIPLANE, THEN
|
|
UN-AEROBATICALLY
|
|
PLUNGED FROM THE AIR.
|
|
-- TONY HOFFMAN
|
|
Job cpu time: 0 days 0 hours 1 minutes 24.8 seconds.
|
|
File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 13:31:06 2019.
|