2840 lines
178 KiB
Plaintext
2840 lines
178 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44025/Gau-35661.inp" -scrdir="/mnt/beegfs/tmpdir/44025/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35662.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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9-Apr-2019
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******************************************
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---------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
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---------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Apr 9 11:14:02 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Na
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:14:02 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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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 13 primitive shells out of 72 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 0.000000000000
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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 0.000000000000
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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
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Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.1328000000D+04 0.3268366361D-05
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0.4786000000D+03 -0.8866438771D-05
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0.7692000000D+02 -0.2997176206D-03
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0.3332000000D+02 -0.5982616368D-03
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0.1500000000D+02 -0.2569340336D-02
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0.6869000000D+01 0.9374788683D-03
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0.2683000000D+01 -0.1634511811D-02
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0.1109000000D+01 -0.2472541237D-01
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0.6015000000D-01 0.1007247249D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4540000000D+00 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.2382000000D-01 0.1000000000D+01
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Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.4189000000D+01 0.1000000000D+01
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Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
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0.6260000000D+00 0.1000000000D+01
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Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.2433000000D+03 0.2245300678D-02
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0.5739000000D+02 0.1741063875D-01
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0.1810000000D+02 0.7746117816D-01
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0.6575000000D+01 0.2192470596D+00
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0.2521000000D+01 0.3787666021D+00
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0.9607000000D+00 0.3952199963D+00
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0.3512000000D+00 0.1605649911D+00
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Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.5739000000D+02 -0.1016218231D-03
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0.1810000000D+02 -0.4568732466D-03
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0.6575000000D+01 -0.4473652440D-02
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0.2521000000D+01 -0.5107454228D-02
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0.9607000000D+00 -0.3275057616D-01
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0.3512000000D+00 -0.1846024484D-01
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0.9827000000D-01 0.1019243986D+01
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Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
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0.3734000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
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0.1500000000D-01 0.1000000000D+01
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Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
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0.1569000000D+01 0.1000000000D+01
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Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
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0.5120000000D+00 0.1000000000D+01
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Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
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0.1367000000D+00 0.1000000000D+01
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Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
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0.6360000000D-01 0.1000000000D+01
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Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
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0.5404000000D+01 0.1000000000D+01
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Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
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0.1530000000D+01 0.1000000000D+01
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Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
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0.1397000000D+00 0.1000000000D+01
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Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
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0.3465000000D+01 0.1000000000D+01
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There are 19 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 12 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 12 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 12 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 15 symmetry adapted basis functions of AG symmetry.
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There are 4 symmetry adapted basis functions of B1G symmetry.
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There are 4 symmetry adapted basis functions of B2G symmetry.
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There are 4 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 10 symmetry adapted basis functions of B1U symmetry.
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There are 10 symmetry adapted basis functions of B2U symmetry.
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There are 10 symmetry adapted basis functions of B3U symmetry.
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59 basis functions, 133 primitive gaussians, 69 cartesian basis functions
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6 alpha electrons 5 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Apr 9 11:14:02 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
NBasis= 59 RedAO= T EigKep= 5.00D-03 NBF= 15 4 4 4 2 10 10 10
|
|
NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 4 4 4 2 10 10 10
|
|
Leave Link 302 at Tue Apr 9 11:14:02 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 11:14:03 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+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= -161.642717166155
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
|
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
|
|
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
|
|
(T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
|
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
|
|
(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (T2G) (T2G)
|
|
(T2G) (EG) (EG) (A1G)
|
|
The electronic state of the initial guess is 2-A1G.
|
|
Leave Link 401 at Tue Apr 9 11:14:03 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=3597354.
|
|
IVT= 34662 IEndB= 34662 NGot= 33554432 MDV= 33099580
|
|
LenX= 33099580 LenY= 33094378
|
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -161.837482354762
|
|
DIIS: error= 1.06D-01 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -161.837482354762 IErMin= 1 ErrMin= 1.06D-01
|
|
ErrMax= 1.06D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01
|
|
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.091 Goal= None Shift= 0.000
|
|
GapD= 0.091 DampG=0.500 DampE=0.250 DampFc=0.2500 IDamp=-1.
|
|
Damping current iteration by 2.50D-01
|
|
RMSDP=2.38D-03 MaxDP=6.54D-02 OVMax= 2.69D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -161.842600903279 Delta-E= -0.005118548516 Rises=F Damp=T
|
|
DIIS: error= 7.85D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -161.842600903279 IErMin= 2 ErrMin= 7.85D-02
|
|
ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-02 BMatP= 1.59D-01
|
|
IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01
|
|
Coeff-Com: -0.296D+01 0.396D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.636D+00 0.164D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=1.82D-03 MaxDP=4.70D-02 DE=-5.12D-03 OVMax= 4.46D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -161.857754730656 Delta-E= -0.015153827377 Rises=F Damp=F
|
|
DIIS: error= 5.43D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -161.857754730656 IErMin= 3 ErrMin= 5.43D-03
|
|
ErrMax= 5.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-04 BMatP= 9.04D-02
|
|
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.43D-02
|
|
Coeff-Com: 0.240D+01-0.323D+01 0.183D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.227D+01-0.306D+01 0.179D+01
|
|
Gap= 0.072 Goal= None Shift= 0.000
|
|
RMSDP=8.73D-04 MaxDP=2.27D-02 DE=-1.52D-02 OVMax= 1.57D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -161.857987767986 Delta-E= -0.000233037330 Rises=F Damp=F
|
|
DIIS: error= 7.86D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -161.857987767986 IErMin= 4 ErrMin= 7.86D-04
|
|
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-06 BMatP= 8.57D-04
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
|
|
Coeff-Com: 0.418D+00-0.563D+00 0.318D+00 0.827D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.415D+00-0.559D+00 0.315D+00 0.829D+00
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=1.77D-04 MaxDP=5.97D-03 DE=-2.33D-04 OVMax= 2.08D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -161.857996233398 Delta-E= -0.000008465412 Rises=F Damp=F
|
|
DIIS: error= 2.29D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -161.857996233398 IErMin= 5 ErrMin= 2.29D-04
|
|
ErrMax= 2.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 5.94D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.29D-03
|
|
Coeff-Com: 0.598D-01-0.799D-01 0.385D-01-0.296D+00 0.128D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.596D-01-0.797D-01 0.384D-01-0.296D+00 0.128D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=6.17D-05 MaxDP=1.95D-03 DE=-8.47D-06 OVMax= 9.07D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -161.857997004270 Delta-E= -0.000000770872 Rises=F Damp=F
|
|
DIIS: error= 3.32D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -161.857997004270 IErMin= 6 ErrMin= 3.32D-05
|
|
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 5.00D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01
|
|
Coeff: -0.442D-02 0.583D-02-0.108D-02 0.450D-01-0.349D+00 0.130D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=1.14D-05 MaxDP=3.35D-04 DE=-7.71D-07 OVMax= 1.91D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -161.857997021054 Delta-E= -0.000000016784 Rises=F Damp=F
|
|
DIIS: error= 2.19D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.857997021054 IErMin= 7 ErrMin= 2.19D-06
|
|
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 1.11D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00
|
|
Coeff-Com: 0.111D+01
|
|
Coeff: -0.233D-03 0.323D-03-0.450D-03-0.325D-02 0.406D-01-0.151D+00
|
|
Coeff: 0.111D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=6.54D-07 MaxDP=2.04D-05 DE=-1.68D-08 OVMax= 1.00D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -161.857997021130 Delta-E= -0.000000000077 Rises=F Damp=F
|
|
DIIS: error= 1.22D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -161.857997021130 IErMin= 8 ErrMin= 1.22D-07
|
|
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 5.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01
|
|
Coeff-Com: -0.899D-01 0.108D+01
|
|
Coeff: -0.426D-04 0.564D-04-0.806D-05 0.331D-03-0.305D-02 0.112D-01
|
|
Coeff: -0.899D-01 0.108D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=3.45D-08 MaxDP=1.03D-06 DE=-7.69D-11 OVMax= 5.57D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -161.857997021131 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 2.24D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -161.857997021131 IErMin= 9 ErrMin= 2.24D-08
|
|
ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-15 BMatP= 1.71D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04
|
|
Coeff-Com: 0.416D-02-0.917D-01 0.109D+01
|
|
Coeff: -0.170D-05 0.230D-05-0.198D-05-0.218D-05 0.847D-04 0.321D-04
|
|
Coeff: 0.416D-02-0.917D-01 0.109D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
RMSDP=6.91D-09 MaxDP=2.07D-07 DE=-2.56D-13 OVMax= 1.12D-07
|
|
|
|
SCF Done: E(ROHF) = -161.857997021 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.69D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.618523632247D+02 PE=-3.897216818162D+02 EE= 6.601132157041D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 7.26D-05
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
|
Largest valence mixing into a core orbital is 7.24D-05
|
|
Largest core mixing into a valence orbital is 1.36D-05
|
|
Range of M.O.s used for correlation: 2 59
|
|
NBasis= 59 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 58 NOA= 5 NOB= 4 NVA= 53 NVB= 54
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12487927D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12488261D+02
|
|
|
|
Singles contribution to E2= -0.3205188708D-04
|
|
Leave Link 801 at Tue Apr 9 11:14:04 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 5 LenV= 33239187
|
|
LASXX= 58806 LTotXX= 58806 LenRXX= 58806
|
|
LTotAB= 63703 MaxLAS= 700350 LenRXY= 700350
|
|
NonZer= 749070 LenScr= 1572864 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2332020
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 4 LenV= 33239187
|
|
LASXX= 47314 LTotXX= 47314 LenRXX= 560280
|
|
LTotAB= 42381 MaxLAS= 560280 LenRXY= 42381
|
|
NonZer= 599256 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2044453
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3635939799D-02 E2= -0.3605786409D-01
|
|
alpha-beta T2 = 0.1744226603D-01 E2= -0.1953432253D+00
|
|
beta-beta T2 = 0.3158187774D-02 E2= -0.3401432950D-01
|
|
ANorm= 0.1012054053D+01
|
|
E2 = -0.2654474707D+00 EUMP2 = -0.16212344449188D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.16185799702D+03 E(PMP2)= -0.16212344449D+03
|
|
Leave Link 804 at Tue Apr 9 11:14:06 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 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=3519160.
|
|
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= 1770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
MP4(R+Q)= 0.49417231D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.0248173D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2640193964
|
|
E3= -0.35070681D-02 EROMP3= -0.16212695156D+03
|
|
E4(SDQ)= -0.76823969D-03 ROMP4(SDQ)= -0.16212771980D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.26401167 E(Corr)= -162.12200869
|
|
NORM(A)= 0.10118912D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 7.3507486D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2644577840
|
|
DE(Corr)= -0.26746288 E(CORR)= -162.12545990 Delta=-3.45D-03
|
|
NORM(A)= 0.10119140D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.5180886D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2673195392
|
|
DE(Corr)= -0.26770413 E(CORR)= -162.12570115 Delta=-2.41D-04
|
|
NORM(A)= 0.10123020D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 3.1018660D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2710687631
|
|
DE(Corr)= -0.26871221 E(CORR)= -162.12670924 Delta=-1.01D-03
|
|
NORM(A)= 0.10132615D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.9095970D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2694230575
|
|
DE(Corr)= -0.27019105 E(CORR)= -162.12818807 Delta=-1.48D-03
|
|
NORM(A)= 0.10128495D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 2.8746656D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2696356478
|
|
DE(Corr)= -0.26955104 E(CORR)= -162.12754806 Delta= 6.40D-04
|
|
NORM(A)= 0.10129234D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 6.8050023D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2696365887
|
|
DE(Corr)= -0.26963687 E(CORR)= -162.12763389 Delta=-8.58D-05
|
|
NORM(A)= 0.10129249D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 1.4379477D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2696366950
|
|
DE(Corr)= -0.26963671 E(CORR)= -162.12763373 Delta= 1.54D-07
|
|
NORM(A)= 0.10129250D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
|
NAB= 20 NAA= 10 NBB= 6.
|
|
Norm of the A-vectors is 4.2480200D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2696366983
|
|
DE(Corr)= -0.26963668 E(CORR)= -162.12763371 Delta= 2.75D-08
|
|
NORM(A)= 0.10129250D+01
|
|
CI/CC converged in 9 iterations to DelEn= 2.75D-08 Conv= 1.00D-07 ErrA1= 4.25D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.27D-02
|
|
Time for triples= 42.47 seconds.
|
|
T4(CCSD)= -0.33085640D-02
|
|
T5(CCSD)= 0.97093964D-04
|
|
CCSD(T)= -0.16213084518D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 45.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
|
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
|
|
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (EG)
|
|
(T2G) (T2G) (EG) (T2G) (?A) (?A) (?A) (A2U) (?A)
|
|
(?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G)
|
|
(EG) (T2G) (A1G) (T1U) (T1U) (T1U) (?A) (?A) (?A)
|
|
(?A) (?A) (?A) (A2U) (T2G) (T2G) (T2G) (EG) (EG)
|
|
(A1G)
|
|
The electronic state is 2-A1G.
|
|
Alpha occ. eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005
|
|
Alpha occ. eigenvalues -- -0.18212
|
|
Alpha virt. eigenvalues -- 0.01844 0.01844 0.01844 0.08243 0.08243
|
|
Alpha virt. eigenvalues -- 0.08243 0.10066 0.16997 0.16997 0.16997
|
|
Alpha virt. eigenvalues -- 0.16997 0.16997 0.31240 0.31240 0.31240
|
|
Alpha virt. eigenvalues -- 0.52099 0.52099 0.52099 0.52099 0.52099
|
|
Alpha virt. eigenvalues -- 0.56367 0.56367 0.56367 0.56367 0.56367
|
|
Alpha virt. eigenvalues -- 0.56367 0.56367 0.99928 1.71587 1.71587
|
|
Alpha virt. eigenvalues -- 1.71587 3.49506 3.49506 3.49506 3.49506
|
|
Alpha virt. eigenvalues -- 3.49506 4.85218 8.38131 8.38131 8.38131
|
|
Alpha virt. eigenvalues -- 12.48520 12.48520 12.48520 12.48520 12.48520
|
|
Alpha virt. eigenvalues -- 12.48520 12.48520 14.69334 14.69334 14.69334
|
|
Alpha virt. eigenvalues -- 14.69334 14.69334 25.27069
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -40.48087 -2.80108 -1.52005 -1.52005 -1.52005
|
|
1 1 Na 1S 0.99975 -0.24546 0.00000 0.00000 0.00000
|
|
2 2S 0.00086 0.82053 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00413 0.00000 0.00000 0.00000
|
|
4 4S 0.00018 0.24459 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -0.00132 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
7 7S 0.00004 0.00069 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.99940 0.00000
|
|
9 8PY 0.00000 0.00000 0.99940 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99940
|
|
11 9PX 0.00000 0.00000 0.00000 0.00200 0.00000
|
|
12 9PY 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
14 10PX 0.00000 0.00000 0.00000 0.00222 0.00000
|
|
15 10PY 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
17 11PX 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
18 11PY 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
20 12PX 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
21 12PY 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
23 13PX 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
24 13PY 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
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
|
|
6 7 8 9 10
|
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- -0.18212 0.01844 0.01844 0.01844 0.08243
|
|
1 1 Na 1S 0.03676 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.14732 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.62295 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.16174 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.47461 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00308 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.04444 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.04444 0.00000 -0.09091
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.04444 0.00000
|
|
11 9PX 0.00000 0.13347 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.13347 0.00000 -0.15348
|
|
13 9PZ 0.00000 0.00000 0.00000 0.13347 0.00000
|
|
14 10PX 0.00000 -0.18905 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.18905 0.00000 1.76705
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.18905 0.00000
|
|
17 11PX 0.00000 1.09438 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 1.09438 0.00000 -1.28504
|
|
19 11PZ 0.00000 0.00000 0.00000 1.09438 0.00000
|
|
20 12PX 0.00000 0.00358 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00358 0.00000 -0.01284
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00358 0.00000
|
|
23 13PX 0.00000 -0.00647 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.00647 0.00000 0.01539
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.00647 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
|
|
11 12 13 14 15
|
|
(T1U)--V (T1U)--V (A1G)--V (EG)--V (T2G)--V
|
|
Eigenvalues -- 0.08243 0.08243 0.10066 0.16997 0.16997
|
|
1 1 Na 1S 0.00000 0.00000 0.02972 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.17095 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 2.14803 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.70582 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -2.00913 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.01021 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.49920 0.00000 0.00000
|
|
8 8PX -0.09091 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.09091 0.00000 0.00000 0.00000
|
|
11 9PX -0.15348 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.15348 0.00000 0.00000 0.00000
|
|
14 10PX 1.76705 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 1.76705 0.00000 0.00000 0.00000
|
|
17 11PX -1.28504 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 -1.28504 0.00000 0.00000 0.00000
|
|
20 12PX -0.01284 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.01284 0.00000 0.00000 0.00000
|
|
23 13PX 0.01539 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.01539 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.26467 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 -0.26827
|
|
29 14D+2 0.00000 0.00000 0.00000 -0.04379 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 1.17849 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 1.19451
|
|
34 15D+2 0.00000 0.00000 0.00000 0.19500 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.00050 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 -0.00051
|
|
39 16D+2 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00732 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 0.00742
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00121 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
|
|
16 17 18 19 20
|
|
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 0.16997 0.16997 0.16997 0.31240 0.31240
|
|
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 0.21637
|
|
10 8PZ 0.00000 0.00000 0.00000 0.21637 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -1.85928
|
|
13 9PZ 0.00000 0.00000 0.00000 -1.85928 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 2.00130
|
|
16 10PZ 0.00000 0.00000 0.00000 2.00130 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -0.78589
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.78589 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.05064
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.05064 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.05973
|
|
25 13PZ 0.00000 0.00000 0.00000 0.05973 0.00000
|
|
26 14D 0 0.00000 0.00000 0.04379 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.26827 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 -0.26467 0.00000 0.00000
|
|
30 14D-2 -0.26827 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.19500 0.00000 0.00000
|
|
32 15D+1 0.00000 1.19451 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 1.17849 0.00000 0.00000
|
|
35 15D-2 1.19451 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.00051 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 -0.00050 0.00000 0.00000
|
|
40 16D-2 -0.00051 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00742 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 0.00732 0.00000 0.00000
|
|
45 17D-2 0.00742 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
|
|
21 22 23 24 25
|
|
(T1U)--V (EG)--V (T2G)--V (T2G)--V (EG)--V
|
|
Eigenvalues -- 0.31240 0.52099 0.52099 0.52099 0.52099
|
|
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 0.21637 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 -1.85928 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 2.00130 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 -0.78589 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 -0.05064 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 0.05973 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 1.39489 0.00000 0.00000 0.70715
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 1.56389 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.70715 0.00000 0.00000 1.39489
|
|
30 14D-2 0.00000 0.00000 0.00000 1.56389 0.00000
|
|
31 15D 0 0.00000 -0.93826 0.00000 0.00000 -0.47566
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -1.05194 0.00000 0.00000
|
|
34 15D+2 0.00000 0.47566 0.00000 0.00000 -0.93826
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.05194 0.00000
|
|
36 16D 0 0.00000 0.00327 0.00000 0.00000 0.00166
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00366 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.00166 0.00000 0.00000 0.00327
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00366 0.00000
|
|
41 17D 0 0.00000 0.02541 0.00000 0.00000 0.01288
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.02849 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.01288 0.00000 0.00000 0.02541
|
|
45 17D-2 0.00000 0.00000 0.00000 0.02849 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
|
|
26 27 28 29 30
|
|
(T2G)--V V V V (A2U)--V
|
|
Eigenvalues -- 0.52099 0.56367 0.56367 0.56367 0.56367
|
|
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 0.00000
|
|
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 1.56389 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 -1.05194 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 0.00366 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 0.02849 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 0.21448 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.97618 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.64092 0.00000
|
|
49 18F+2 0.00000 0.97671 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.99998
|
|
51 18F+3 0.00000 0.00000 0.21691 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.76759 0.00000
|
|
53 19F 0 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.00072 0.00000
|
|
56 19F+2 0.00000 0.00109 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00112
|
|
58 19F+3 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
31 32 33 34 35
|
|
V V V (A1G)--V (T1U)--V
|
|
Eigenvalues -- 0.56367 0.56367 0.56367 0.99928 1.71587
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.15276 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.01275 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.48744 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.60661 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.72643 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.03459 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -5.83287 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.65725
|
|
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 -0.96664
|
|
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 0.71499
|
|
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 -0.26498
|
|
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 -0.49390
|
|
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 1.71156
|
|
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 0.97671 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.21691 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.76759 0.00000 0.00000
|
|
49 18F+2 -0.21448 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 0.97618 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.64092 0.00000 0.00000
|
|
53 19F 0 0.00109 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.00024 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
56 19F+2 -0.00024 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 0.00109 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(T1U)--V (T1U)--V (EG)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 1.71587 1.71587 3.49506 3.49506 3.49506
|
|
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 -0.65725 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.65725 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.96664 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.96664 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.71499 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.71499 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -0.26498 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.26498 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY -0.49390 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 -0.49390 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 1.71156 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 1.71156 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.08753 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 -0.28511
|
|
29 14D+2 0.00000 0.00000 -0.27135 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.28511 0.00000
|
|
31 15D 0 0.00000 0.00000 0.05280 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 0.17201
|
|
34 15D+2 0.00000 0.00000 0.16370 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.17201 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00091 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 -0.00297
|
|
39 16D+2 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.00297 0.00000
|
|
41 17D 0 0.00000 0.00000 0.31099 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 1.01303
|
|
44 17D+2 0.00000 0.00000 0.96412 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 1.01303 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
|
|
41 42 43 44 45
|
|
(EG)--V (T2G)--V (A1G)--V (T1U)--V (T1U)--V
|
|
Eigenvalues -- 3.49506 3.49506 4.85218 8.38131 8.38131
|
|
1 1 Na 1S 0.00000 0.00000 0.01453 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -3.45467 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.74323 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -8.62702 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.34556 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.17196 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 11.60605 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 -3.03894
|
|
10 8PZ 0.00000 0.00000 0.00000 -3.03894 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.43188
|
|
13 9PZ 0.00000 0.00000 0.00000 0.43188 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.29989
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.29989 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.11159
|
|
19 11PZ 0.00000 0.00000 0.00000 0.11159 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 3.13285
|
|
22 12PZ 0.00000 0.00000 0.00000 3.13285 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.02917
|
|
25 13PZ 0.00000 0.00000 0.00000 0.02917 0.00000
|
|
26 14D 0 -0.27135 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.28511 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.08753 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.16370 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.17201 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.05280 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00282 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.00297 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00091 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.96412 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 1.01303 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.31099 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
|
|
46 47 48 49 50
|
|
(T1U)--V V V V V
|
|
Eigenvalues -- 8.38131 12.48520 12.48520 12.48520 12.48520
|
|
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 -3.03894 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 0.43188 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 -0.29989 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 0.11159 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 3.13285 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 0.02917 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 -0.01464 0.00000 -0.00286 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00490
|
|
48 18F-1 0.00000 0.00000 -0.01420 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00286 0.00000 -0.01464 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 -0.01409
|
|
52 18F-3 0.00000 0.00000 -0.00458 0.00000 0.00000
|
|
53 19F 0 0.00000 0.98160 0.00000 0.19145 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.32818
|
|
55 19F-1 0.00000 0.00000 0.95183 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.19145 0.00000 0.98160 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 0.94471
|
|
59 19F-3 0.00000 0.00000 0.30692 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V (A2U)--V (T2G)--V (T2G)--V
|
|
Eigenvalues -- 12.48520 12.48520 12.48520 14.69334 14.69334
|
|
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 0.00000
|
|
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 0.10216
|
|
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 0.10216 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 -0.06184
|
|
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 -0.06184 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 1.17314
|
|
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 1.17314 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 -0.61776
|
|
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 -0.61776 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.01409 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00458 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 -0.01492 0.00000 0.00000
|
|
51 18F+3 -0.00490 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.01420 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.94471 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.30692 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 1.00009 0.00000 0.00000
|
|
58 19F+3 0.32818 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.95183 0.00000 0.00000 0.00000
|
|
56 57 58 59
|
|
(T2G)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 14.69334 14.69334 14.69334 25.27069
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 -1.73789
|
|
2 2S 0.00000 0.00000 0.00000 -7.40048
|
|
3 3S 0.00000 0.00000 0.00000 0.55641
|
|
4 4S 0.00000 0.00000 0.00000 -7.95990
|
|
5 5S 0.00000 0.00000 0.00000 -0.25921
|
|
6 6S 0.00000 0.00000 0.00000 3.83157
|
|
7 7S 0.00000 0.00000 0.00000 12.48804
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.01715 0.10071 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.10216 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.10071 0.01715 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.01038 -0.06096 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 -0.06184 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.06096 -0.01038 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.19692 1.15650 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 1.17314 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 1.15650 0.19692 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.10370 -0.60900 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.61776 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.60900 -0.10370 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 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
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06110
|
|
2 2S -0.20596 0.69498
|
|
3 3S 0.02188 -0.08838 0.38808
|
|
4 4S -0.06580 0.22452 -0.09974 0.08599
|
|
5 5S 0.01777 -0.07100 0.29565 -0.07709 0.22526
|
|
6 6S -0.00001 0.00004 0.00006 0.00000 0.00004
|
|
7 7S -0.00002 0.00011 0.00192 -0.00033 0.00146
|
|
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
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00000 0.00001
|
|
8 8PX 0.00000 0.00000 0.99879
|
|
9 8PY 0.00000 0.00000 0.00000 0.99879
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99879
|
|
11 9PX 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00200 0.00000
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52 18F-3 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000
|
|
54 19F+1 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
|
|
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
|
|
56 57 58 59
|
|
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
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.05975
|
|
2 2S -0.20055 0.67328
|
|
3 3S -0.00102 0.00339 0.00002
|
|
4 4S -0.05986 0.20070 0.00101 0.05983
|
|
5 5S 0.00032 -0.00108 -0.00001 -0.00032 0.00000
|
|
6 6S -0.00001 0.00005 0.00000 0.00002 0.00000
|
|
7 7S -0.00013 0.00056 0.00000 0.00017 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 0.00000 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
|
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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
|
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31 15D 0 0.00000 0.00000 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 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
|
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36 16D 0 0.00000 0.00000 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 0.00000
|
|
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
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|
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
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.99879
|
|
9 8PY 0.00000 0.00000 0.00000 0.99879
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.99879
|
|
11 9PX 0.00000 0.00000 0.00200 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00200 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
14 10PX 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00222 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
17 11PX 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
20 12PX 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
23 13PX 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00035 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00035
|
|
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
|
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
29 14D+2 0.00000 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
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|
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
|
|
11 12 13 14 15
|
|
11 9PX 0.00000
|
|
12 9PY 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000
|
|
14 10PX 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
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|
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
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|
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
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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
|
|
16 17 18 19 20
|
|
16 10PZ 0.00000
|
|
17 11PX 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000
|
|
19 11PZ 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
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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 0.00000 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
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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
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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 0.00000 0.00000 0.00000 0.00000
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|
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 0.00000 0.00000 0.00000
|
|
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
|
|
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
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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 0.00000 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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21 22 23 24 25
|
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21 12PY 0.00000
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22 12PZ 0.00000 0.00000
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23 13PX 0.00000 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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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
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28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 14D+2 0.00000 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 0.00000
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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 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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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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26 27 28 29 30
|
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26 14D 0 0.00000
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27 14D+1 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000
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29 14D+2 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 0.00000
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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 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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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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31 32 33 34 35
|
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31 15D 0 0.00000
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32 15D+1 0.00000 0.00000
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33 15D-1 0.00000 0.00000 0.00000
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34 15D+2 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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
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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 0.00000
|
|
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
|
|
36 37 38 39 40
|
|
36 16D 0 0.00000
|
|
37 16D+1 0.00000 0.00000
|
|
38 16D-1 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 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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
|
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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 0.00000
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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 0.00000
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|
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
|
|
41 42 43 44 45
|
|
41 17D 0 0.00000
|
|
42 17D+1 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000
|
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44 17D+2 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 0.00000
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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 0.00000
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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
|
|
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
|
|
46 47 48 49 50
|
|
46 18F 0 0.00000
|
|
47 18F+1 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000
|
|
49 18F+2 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
|
|
51 52 53 54 55
|
|
51 18F+3 0.00000
|
|
52 18F-3 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000
|
|
54 19F+1 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
|
|
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
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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
|
|
56 57 58 59
|
|
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
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.12084
|
|
2 2S -0.10154 1.36826
|
|
3 3S 0.00055 -0.01997 0.38810
|
|
4 4S -0.02015 0.34226 -0.04902 0.14581
|
|
5 5S 0.00033 -0.00973 0.25375 -0.02223 0.22526
|
|
6 6S -0.00001 0.00007 0.00001 0.00001 0.00000
|
|
7 7S -0.00003 0.00060 0.00078 -0.00016 0.00034
|
|
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
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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 0.00000 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
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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
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|
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
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|
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
|
|
6 7 8 9 10
|
|
6 6S 0.00000
|
|
7 7S 0.00000 0.00001
|
|
8 8PX 0.00000 0.00000 1.99758
|
|
9 8PY 0.00000 0.00000 0.00000 1.99758
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 1.99758
|
|
11 9PX 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00079 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00079
|
|
14 10PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
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 -0.00006
|
|
20 12PX 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.00045 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00045
|
|
23 13PX 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00051 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00051
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|
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 0.00000
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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 0.00000
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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 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 0.00000 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
|
|
11 12 13 14 15
|
|
11 9PX 0.00001
|
|
12 9PY 0.00000 0.00001
|
|
13 9PZ 0.00000 0.00000 0.00001
|
|
14 10PX 0.00001 0.00000 0.00000 0.00001
|
|
15 10PY 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
16 10PZ 0.00000 0.00000 0.00001 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
|
|
16 17 18 19 20
|
|
16 10PZ 0.00001
|
|
17 11PX 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000
|
|
19 11PZ 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
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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
|
|
21 22 23 24 25
|
|
21 12PY 0.00000
|
|
22 12PZ 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000
|
|
24 13PY 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
|
|
26 27 28 29 30
|
|
26 14D 0 0.00000
|
|
27 14D+1 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000
|
|
29 14D+2 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
|
|
31 32 33 34 35
|
|
31 15D 0 0.00000
|
|
32 15D+1 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000
|
|
34 15D+2 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
|
|
36 37 38 39 40
|
|
36 16D 0 0.00000
|
|
37 16D+1 0.00000 0.00000
|
|
38 16D-1 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 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
|
|
41 42 43 44 45
|
|
41 17D 0 0.00000
|
|
42 17D+1 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000
|
|
44 17D+2 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
|
|
46 47 48 49 50
|
|
46 18F 0 0.00000
|
|
47 18F+1 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000
|
|
49 18F+2 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
|
|
51 52 53 54 55
|
|
51 18F+3 0.00000
|
|
52 18F-3 0.00000 0.00000
|
|
53 19F 0 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 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
|
|
56 57 58 59
|
|
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
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 1.00000 1.00000 0.00000
|
|
2 2S 1.57995 0.79404 0.78592 0.00812
|
|
3 3S 0.57420 0.57291 0.00129 0.57163
|
|
4 4S 0.39652 0.18417 0.21235 -0.02818
|
|
5 5S 0.44772 0.44795 -0.00024 0.44819
|
|
6 6S 0.00008 0.00003 0.00004 -0.00001
|
|
7 7S 0.00154 0.00089 0.00064 0.00025
|
|
8 8PX 1.99878 0.99939 0.99939 0.00000
|
|
9 8PY 1.99878 0.99939 0.99939 0.00000
|
|
10 8PZ 1.99878 0.99939 0.99939 0.00000
|
|
11 9PX 0.00080 0.00040 0.00040 0.00000
|
|
12 9PY 0.00080 0.00040 0.00040 0.00000
|
|
13 9PZ 0.00080 0.00040 0.00040 0.00000
|
|
14 10PX 0.00042 0.00021 0.00021 0.00000
|
|
15 10PY 0.00042 0.00021 0.00021 0.00000
|
|
16 10PZ 0.00042 0.00021 0.00021 0.00000
|
|
17 11PX -0.00006 -0.00003 -0.00003 0.00000
|
|
18 11PY -0.00006 -0.00003 -0.00003 0.00000
|
|
19 11PZ -0.00006 -0.00003 -0.00003 0.00000
|
|
20 12PX -0.00045 -0.00023 -0.00023 0.00000
|
|
21 12PY -0.00045 -0.00023 -0.00023 0.00000
|
|
22 12PZ -0.00045 -0.00023 -0.00023 0.00000
|
|
23 13PX 0.00051 0.00025 0.00025 0.00000
|
|
24 13PY 0.00051 0.00025 0.00025 0.00000
|
|
25 13PZ 0.00051 0.00025 0.00025 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 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
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Na 11.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Na 1.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Na 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 27.1313
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.1642 YY= -12.1642 ZZ= -12.1642
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -56.8755 YYYY= -56.8755 ZZZZ= -56.8755 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -18.9585 XXZZ= -18.9585 YYZZ= -18.9585
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-3.897216816469D+02 KE= 1.618523632247D+02
|
|
Symmetry AG KE= 1.265048896227D+02
|
|
Symmetry B1G KE= 5.163201169107D-60
|
|
Symmetry B2G KE= 4.057696335229D-60
|
|
Symmetry B3G KE= 5.340343635275D-60
|
|
Symmetry AU KE= 1.115637921711D-61
|
|
Symmetry B1U KE= 1.178249120065D+01
|
|
Symmetry B2U KE= 1.178249120065D+01
|
|
Symmetry B3U KE= 1.178249120065D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -40.480875 56.275120
|
|
2 (A1G)--O -2.801079 6.843644
|
|
3 (T1U)--O -1.520049 5.891246
|
|
4 (T1U)--O -1.520049 5.891246
|
|
5 (T1U)--O -1.520049 5.891246
|
|
6 (A1G)--O -0.182122 0.267362
|
|
7 (T1U)--V 0.018435 0.049165
|
|
8 (T1U)--V 0.018435 0.049165
|
|
9 (T1U)--V 0.018435 0.049165
|
|
10 (T1U)--V 0.082435 0.172964
|
|
11 (T1U)--V 0.082435 0.172964
|
|
12 (T1U)--V 0.082435 0.172964
|
|
13 (A1G)--V 0.100660 0.282534
|
|
14 (EG)--V 0.169966 0.200544
|
|
15 (T2G)--V 0.169966 0.200544
|
|
16 (T2G)--V 0.169966 0.200544
|
|
17 (T2G)--V 0.169966 0.200544
|
|
18 (EG)--V 0.169966 0.200544
|
|
19 (T1U)--V 0.312397 0.678432
|
|
20 (T1U)--V 0.312397 0.678432
|
|
21 (T1U)--V 0.312397 0.678432
|
|
22 (EG)--V 0.520985 0.652330
|
|
23 (T2G)--V 0.520985 0.652330
|
|
24 (T2G)--V 0.520985 0.652330
|
|
25 (EG)--V 0.520985 0.652330
|
|
26 (T2G)--V 0.520985 0.652330
|
|
27 V 0.563669 0.628687
|
|
28 V 0.563669 0.628687
|
|
29 V 0.563669 0.628687
|
|
30 (A2U)--V 0.563669 0.628687
|
|
31 V 0.563669 0.628687
|
|
32 V 0.563669 0.628687
|
|
33 V 0.563669 0.628687
|
|
34 (A1G)--V 0.999277 2.826458
|
|
35 (T1U)--V 1.715870 4.318391
|
|
36 (T1U)--V 1.715870 4.318391
|
|
37 (T1U)--V 1.715870 4.318391
|
|
38 (EG)--V 3.495056 5.435346
|
|
39 (T2G)--V 3.495056 5.435346
|
|
40 (T2G)--V 3.495056 5.435346
|
|
41 (EG)--V 3.495056 5.435346
|
|
42 (T2G)--V 3.495056 5.435346
|
|
43 (A1G)--V 4.852181 10.974772
|
|
44 (T1U)--V 8.381311 20.299282
|
|
45 (T1U)--V 8.381311 20.299282
|
|
46 (T1U)--V 8.381311 20.299282
|
|
47 V 12.485202 15.595091
|
|
48 V 12.485202 15.595091
|
|
49 V 12.485202 15.595091
|
|
50 V 12.485202 15.595091
|
|
51 V 12.485202 15.595091
|
|
52 V 12.485202 15.595091
|
|
53 (A2U)--V 12.485202 15.595091
|
|
54 (T2G)--V 14.693343 21.782582
|
|
55 (T2G)--V 14.693343 21.782582
|
|
56 (T2G)--V 14.693343 21.782582
|
|
57 (EG)--V 14.693343 21.782582
|
|
58 (EG)--V 14.693343 21.782582
|
|
59 (A1G)--V 25.270690 73.663331
|
|
Total kinetic energy from orbitals= 1.621197249630D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.52370 619.55233 221.07167 206.66041
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:18:09 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\
|
|
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.857997\MP2=-162.1234445\
|
|
MP3=-162.1269516\PUHF=-161.857997\PMP2-0=-162.1234445\MP4SDQ=-162.1277
|
|
198\CCSD=-162.1276337\CCSD(T)=-162.1308452\RMSD=6.907e-09\PG=OH [O(Na1
|
|
)]\\@
|
|
|
|
|
|
HE THAT RISETH LATE MUST TROT ALL DAY.
|
|
|
|
-- BENJAMIN FRANKLIN
|
|
Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds.
|
|
File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:18:09 2019.
|