2591 lines
160 KiB
Plaintext
2591 lines
160 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Na2.inp
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Output=Na2.out
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AtFile(1): Na.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8816.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8817.
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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 11:28:03 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Na
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Na 1 R
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Variables:
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R 3.01496
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 23 23
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AtmWgt= 22.9897697 22.9897697
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= 10.4000000 10.4000000
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NMagM= 2.2175200 2.2175200
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AtZNuc= 11.0000000 11.0000000
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Leave Link 101 at Tue Apr 9 11:28:03 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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2 11 0 0.000000 0.000000 3.014958
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---------------------------------------------------------------------
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Stoichiometry Na2
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Framework group D*H[C*(Na.Na)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 1.507479
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2 11 0 0.000000 0.000000 -1.507479
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
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Leave Link 202 at Tue Apr 9 11:28:03 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 2
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= 4.5887800000D-04
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Exponent= 4.7550000000D+03 Coefficients= 3.5507000000D-03
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Exponent= 1.0820000000D+03 Coefficients= 1.8261800000D-02
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Exponent= 3.0640000000D+02 Coefficients= 7.1665000000D-02
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Exponent= 9.9530000000D+01 Coefficients= 2.1234600000D-01
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Exponent= 3.5420000000D+01 Coefficients= 4.1620300000D-01
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Exponent= 1.3300000000D+01 Coefficients= 3.7302000000D-01
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Exponent= 4.3920000000D+00 Coefficients= 6.2505400000D-02
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Exponent= 1.6760000000D+00 Coefficients= -6.2453200000D-03
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Exponent= 5.8890000000D-01 Coefficients= 2.4337400000D-03
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Exponent= 5.6400000000D-02 Coefficients= -4.4238100000D-04
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= -1.1216200000D-04
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Exponent= 4.7550000000D+03 Coefficients= -8.6851200000D-04
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Exponent= 1.0820000000D+03 Coefficients= -4.5133000000D-03
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Exponent= 3.0640000000D+02 Coefficients= -1.8143600000D-02
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Exponent= 9.9530000000D+01 Coefficients= -5.8079900000D-02
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Exponent= 3.5420000000D+01 Coefficients= -1.3765300000D-01
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Exponent= 1.3300000000D+01 Coefficients= -1.9390800000D-01
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Exponent= 4.3920000000D+00 Coefficients= 8.5800900000D-02
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Exponent= 1.6760000000D+00 Coefficients= 6.0441900000D-01
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Exponent= 5.8890000000D-01 Coefficients= 4.4171900000D-01
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Exponent= 5.6400000000D-02 Coefficients= 1.3054700000D-02
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S 11 1.00
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Exponent= 3.1700000000D+04 Coefficients= 1.7016000000D-05
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Exponent= 4.7550000000D+03 Coefficients= 1.3069300000D-04
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Exponent= 1.0820000000D+03 Coefficients= 6.8778400000D-04
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Exponent= 3.0640000000D+02 Coefficients= 2.7235900000D-03
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Exponent= 9.9530000000D+01 Coefficients= 8.9552900000D-03
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Exponent= 3.5420000000D+01 Coefficients= 2.0783200000D-02
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Exponent= 1.3300000000D+01 Coefficients= 3.1938000000D-02
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Exponent= 4.3920000000D+00 Coefficients= -1.9136800000D-02
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Exponent= 1.6760000000D+00 Coefficients= -1.0259500000D-01
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Exponent= 5.8890000000D-01 Coefficients= -1.9894500000D-01
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Exponent= 5.6400000000D-02 Coefficients= 6.5595200000D-01
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S 1 1.00
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Exponent= 2.3070000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 7.0400000000D-01 Coefficients= 1.0000000000D+00
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P 7 1.00
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Exponent= 1.3810000000D+02 Coefficients= 5.7964100000D-03
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Exponent= 3.2240000000D+01 Coefficients= 4.1575600000D-02
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Exponent= 9.9850000000D+00 Coefficients= 1.6287300000D-01
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Exponent= 3.4840000000D+00 Coefficients= 3.5940100000D-01
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Exponent= 1.2310000000D+00 Coefficients= 4.4998800000D-01
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Exponent= 4.1770000000D-01 Coefficients= 2.2750700000D-01
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Exponent= 6.5130000000D-02 Coefficients= 8.0824700000D-03
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P 7 1.00
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Exponent= 1.3810000000D+02 Coefficients= -5.8153100000D-04
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Exponent= 3.2240000000D+01 Coefficients= -4.0730600000D-03
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Exponent= 9.9850000000D+00 Coefficients= -1.6793700000D-02
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Exponent= 3.4840000000D+00 Coefficients= -3.5326800000D-02
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Exponent= 1.2310000000D+00 Coefficients= -5.2197100000D-02
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Exponent= 4.1770000000D-01 Coefficients= -1.6835900000D-02
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Exponent= 6.5130000000D-02 Coefficients= 4.3461300000D-01
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P 1 1.00
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Exponent= 2.0530000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 7.6100000000D-01 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 9.7300000000D-02 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 2.9490000000D+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: 20 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.848722839022
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0.3170000000D+05 0.4576968739D-03
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0.4755000000D+04 0.3541553722D-02
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0.1082000000D+04 0.1821428338D-01
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0.3064000000D+03 0.7147404359D-01
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0.9953000000D+02 0.2117356273D+00
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0.3542000000D+02 0.4147602122D+00
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0.1330000000D+02 0.3709987233D+00
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0.4392000000D+01 0.6338688302D-01
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0.5889000000D+00 0.6939680803D-02
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Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.848722839022
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0.1082000000D+04 -0.4526150790D-04
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0.3064000000D+03 -0.5966383369D-03
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0.9953000000D+02 -0.5970014817D-02
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0.3542000000D+02 -0.3483655995D-01
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0.1330000000D+02 -0.9981709905D-01
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0.4392000000D+01 0.9835167592D-01
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0.1676000000D+01 0.5860734427D+00
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0.5889000000D+00 0.4323455809D+00
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Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.848722839022
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0.1082000000D+04 0.1131296858D-04
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0.3064000000D+03 -0.4558907345D-04
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0.3542000000D+02 -0.1922093388D-02
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0.1330000000D+02 -0.1365091354D-02
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0.4392000000D+01 -0.4329042791D-02
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0.1676000000D+01 0.1538630902D-01
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0.5889000000D+00 -0.1890802127D+00
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0.5640000000D-01 0.1064412228D+01
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Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.848722839022
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0.2307000000D-01 0.1000000000D+01
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Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.848722839022
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0.7040000000D+00 0.1000000000D+01
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Atom Na1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.848722839022
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0.1381000000D+03 0.5803313987D-02
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0.3224000000D+02 0.4162329754D-01
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0.9985000000D+01 0.1630754189D+00
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0.3484000000D+01 0.3598154996D+00
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0.1231000000D+01 0.4506550210D+00
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0.4177000000D+00 0.2276666773D+00
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Atom Na1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.848722839022
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0.3224000000D+02 0.2244409400D-03
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0.9985000000D+01 -0.1037541740D-02
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0.3484000000D+01 0.1672012306D-02
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0.1231000000D+01 -0.1614034108D-01
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0.4177000000D+00 0.1370817258D-01
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0.6513000000D-01 0.9966411495D+00
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Atom Na1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.848722839022
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0.2053000000D-01 0.1000000000D+01
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Atom Na1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.848722839022
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0.7610000000D+00 0.1000000000D+01
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Atom Na1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.848722839022
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0.9730000000D-01 0.1000000000D+01
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Atom Na1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.848722839022
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0.2949000000D+01 0.1000000000D+01
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Atom Na2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.848722839022
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0.3170000000D+05 0.4576968739D-03
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0.4755000000D+04 0.3541553722D-02
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0.1082000000D+04 0.1821428338D-01
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0.3064000000D+03 0.7147404359D-01
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0.9953000000D+02 0.2117356273D+00
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0.3542000000D+02 0.4147602122D+00
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0.1330000000D+02 0.3709987233D+00
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0.4392000000D+01 0.6338688302D-01
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0.5889000000D+00 0.6939680803D-02
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Atom Na2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.848722839022
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0.1082000000D+04 -0.4526150790D-04
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0.3064000000D+03 -0.5966383369D-03
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0.9953000000D+02 -0.5970014817D-02
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0.3542000000D+02 -0.3483655995D-01
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0.1330000000D+02 -0.9981709905D-01
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0.4392000000D+01 0.9835167592D-01
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0.1676000000D+01 0.5860734427D+00
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0.5889000000D+00 0.4323455809D+00
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Atom Na2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.848722839022
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0.1082000000D+04 0.1131296858D-04
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0.3064000000D+03 -0.4558907345D-04
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0.3542000000D+02 -0.1922093388D-02
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0.1330000000D+02 -0.1365091354D-02
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0.4392000000D+01 -0.4329042791D-02
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0.1676000000D+01 0.1538630902D-01
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0.5889000000D+00 -0.1890802127D+00
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0.5640000000D-01 0.1064412228D+01
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Atom Na2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.848722839022
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0.2307000000D-01 0.1000000000D+01
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Atom Na2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.848722839022
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0.7040000000D+00 0.1000000000D+01
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Atom Na2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.848722839022
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0.1381000000D+03 0.5803313987D-02
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0.3224000000D+02 0.4162329754D-01
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0.9985000000D+01 0.1630754189D+00
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0.3484000000D+01 0.3598154996D+00
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0.1231000000D+01 0.4506550210D+00
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0.4177000000D+00 0.2276666773D+00
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Atom Na2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.848722839022
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0.3224000000D+02 0.2244409400D-03
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0.9985000000D+01 -0.1037541740D-02
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0.3484000000D+01 0.1672012306D-02
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0.1231000000D+01 -0.1614034108D-01
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0.4177000000D+00 0.1370817258D-01
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0.6513000000D-01 0.9966411495D+00
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Atom Na2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.848722839022
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0.2053000000D-01 0.1000000000D+01
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Atom Na2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.848722839022
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0.7610000000D+00 0.1000000000D+01
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Atom Na2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.848722839022
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0.9730000000D-01 0.1000000000D+01
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Atom Na2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.848722839022
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0.2949000000D+01 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 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 15 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 6 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 13 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 21.2375873045 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 54 RedAO= T EigKep= 5.16D-03 NBF= 13 2 6 6 2 13 6 6
|
|
NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
|
|
Leave Link 302 at Tue Apr 9 11:28:03 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 11:28:03 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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= -323.306949128350
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG)
|
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (SGG)
|
|
The electronic state of the initial guess is 1-SGG.
|
|
Leave Link 401 at Tue Apr 9 11:28:03 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=2011560.
|
|
IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993
|
|
LenX= 33222993 LenY= 33219188
|
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -323.682054766193
|
|
DIIS: error= 8.36D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -323.682054766193 IErMin= 1 ErrMin= 8.36D-02
|
|
ErrMax= 8.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-02 BMatP= 8.33D-02
|
|
IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.183 Goal= None Shift= 0.000
|
|
GapD= 0.183 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=6.35D-03 MaxDP=1.16D-01 OVMax= 6.95D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -323.692755398514 Delta-E= -0.010700632321 Rises=F Damp=T
|
|
DIIS: error= 4.09D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -323.692755398514 IErMin= 2 ErrMin= 4.09D-02
|
|
ErrMax= 4.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-02 BMatP= 8.33D-02
|
|
IDIUse=3 WtCom= 5.91D-01 WtEn= 4.09D-01
|
|
Coeff-Com: -0.853D+00 0.185D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.504D+00 0.150D+01
|
|
Gap= 0.170 Goal= None Shift= 0.000
|
|
RMSDP=3.50D-03 MaxDP=5.08D-02 DE=-1.07D-02 OVMax= 2.01D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -323.704426347984 Delta-E= -0.011670949470 Rises=F Damp=F
|
|
DIIS: error= 1.36D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -323.704426347984 IErMin= 3 ErrMin= 1.36D-03
|
|
ErrMax= 1.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-05 BMatP= 1.94D-02
|
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02
|
|
Coeff-Com: 0.415D-01-0.125D+00 0.108D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.409D-01-0.124D+00 0.108D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=6.08D-04 MaxDP=1.19D-02 DE=-1.17D-02 OVMax= 1.38D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -323.704582827502 Delta-E= -0.000156479518 Rises=F Damp=F
|
|
DIIS: error= 4.12D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -323.704582827502 IErMin= 4 ErrMin= 4.12D-04
|
|
ErrMax= 4.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 6.60D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03
|
|
Coeff-Com: 0.672D-02-0.736D-02-0.181D+00 0.118D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.669D-02-0.733D-02-0.180D+00 0.118D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=2.10D-04 MaxDP=4.24D-03 DE=-1.56D-04 OVMax= 4.81D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -323.704596427683 Delta-E= -0.000013600181 Rises=F Damp=F
|
|
DIIS: error= 1.02D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -323.704596427683 IErMin= 5 ErrMin= 1.02D-04
|
|
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 2.09D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
|
|
Coeff-Com: -0.443D-02 0.861D-02 0.178D-01-0.373D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.443D-02 0.860D-02 0.178D-01-0.373D+00 0.135D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=6.42D-05 MaxDP=1.30D-03 DE=-1.36D-05 OVMax= 1.44D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -323.704597276616 Delta-E= -0.000000848934 Rises=F Damp=F
|
|
DIIS: error= 9.28D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -323.704597276616 IErMin= 6 ErrMin= 9.28D-06
|
|
ErrMax= 9.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 1.10D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00
|
|
Coeff: -0.281D-03 0.345D-03 0.662D-02-0.359D-01 0.518D-01 0.977D+00
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=3.54D-06 MaxDP=6.70D-05 DE=-8.49D-07 OVMax= 1.16D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -323.704597286167 Delta-E= -0.000000009551 Rises=F Damp=F
|
|
DIIS: error= 4.02D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -323.704597286167 IErMin= 7 ErrMin= 4.02D-06
|
|
ErrMax= 4.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-10 BMatP= 1.75D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00
|
|
Coeff-Com: 0.172D+01
|
|
Coeff: 0.158D-03-0.236D-03-0.288D-02 0.147D-01-0.142D-01-0.715D+00
|
|
Coeff: 0.172D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-06 MaxDP=3.57D-05 DE=-9.55D-09 OVMax= 7.99D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -323.704597288160 Delta-E= -0.000000001993 Rises=F Damp=F
|
|
DIIS: error= 2.56D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -323.704597288160 IErMin= 8 ErrMin= 2.56D-07
|
|
ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-13 BMatP= 2.43D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00
|
|
Coeff-Com: -0.386D+00 0.124D+01
|
|
Coeff: -0.386D-04 0.610D-04 0.585D-03-0.316D-02 0.309D-02 0.150D+00
|
|
Coeff: -0.386D+00 0.124D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-07 MaxDP=1.49D-06 DE=-1.99D-09 OVMax= 5.05D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -323.704597288170 Delta-E= -0.000000000010 Rises=F Damp=F
|
|
DIIS: error= 4.86D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -323.704597288170 IErMin= 9 ErrMin= 4.86D-08
|
|
ErrMax= 4.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-14 BMatP= 8.83D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01
|
|
Coeff-Com: 0.103D+00-0.465D+00 0.140D+01
|
|
Coeff: 0.111D-04-0.178D-04-0.157D-03 0.890D-03-0.968D-03-0.393D-01
|
|
Coeff: 0.103D+00-0.465D+00 0.140D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=3.16D-08 MaxDP=3.72D-07 DE=-9.55D-12 OVMax= 1.15D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -323.704597288170 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.18D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -323.704597288170 IErMin=10 ErrMin= 5.18D-09
|
|
ErrMax= 5.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-16 BMatP= 3.30D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02
|
|
Coeff-Com: -0.152D-01 0.749D-01-0.286D+00 0.122D+01
|
|
Coeff: -0.147D-05 0.229D-05 0.234D-04-0.128D-03 0.142D-03 0.567D-02
|
|
Coeff: -0.152D-01 0.749D-01-0.286D+00 0.122D+01
|
|
Gap= 0.172 Goal= None Shift= 0.000
|
|
RMSDP=3.12D-09 MaxDP=3.91D-08 DE=-2.84D-13 OVMax= 9.85D-08
|
|
|
|
SCF Done: E(ROHF) = -323.704597288 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.31D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.236830191490D+02 PE=-8.221588070941D+02 EE= 1.535336033524D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:28:04 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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 3.55D-05
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
|
Largest valence mixing into a core orbital is 3.55D-05
|
|
Largest core mixing into a valence orbital is 1.38D-05
|
|
Range of M.O.s used for correlation: 3 54
|
|
NBasis= 54 NAE= 11 NBE= 11 NFC= 2 NFV= 0
|
|
NROrb= 52 NOA= 9 NOB= 9 NVA= 43 NVB= 43
|
|
Singles contribution to E2= -0.9092893977D-17
|
|
Leave Link 801 at Tue Apr 9 11:28:04 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 33301828
|
|
LASXX= 71822 LTotXX= 71822 LenRXX= 151518
|
|
LTotAB= 79696 MaxLAS= 429624 LenRXY= 0
|
|
NonZer= 223340 LenScr= 720896 LnRSAI= 429624
|
|
LnScr1= 1179648 LExtra= 0 Total= 2481686
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(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= 4 MOrb= 9 LenV= 33301828
|
|
LASXX= 71822 LTotXX= 71822 LenRXX= 126058
|
|
LTotAB= 54236 MaxLAS= 429624 LenRXY= 0
|
|
NonZer= 197880 LenScr= 720896 LnRSAI= 429624
|
|
LnScr1= 1179648 LExtra= 0 Total= 2456226
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
(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 = 0.5057748879D-02 E2= -0.5163565916D-01
|
|
alpha-beta T2 = 0.5828451628D-01 E2= -0.2875204281D+00
|
|
beta-beta T2 = 0.5057748879D-02 E2= -0.5163565916D-01
|
|
ANorm= 0.1033634372D+01
|
|
E2 = -0.3907917464D+00 EUMP2 = -0.32409538903462D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.32370459729D+03 E(PMP2)= -0.32409538903D+03
|
|
Leave Link 804 at Tue Apr 9 11:28:05 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 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=1930757.
|
|
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= 1485 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= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
MP4(R+Q)= 0.13709518D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.3008501D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3890890611
|
|
E3= -0.11999381D-01 EROMP3= -0.32410738842D+03
|
|
E4(SDQ)= -0.32715525D-02 ROMP4(SDQ)= -0.32411065997D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.38908161 E(Corr)= -324.09367890
|
|
NORM(A)= 0.10319133D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.3156791D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3906801867
|
|
DE(Corr)= -0.40077827 E(CORR)= -324.10537556 Delta=-1.17D-02
|
|
NORM(A)= 0.10332842D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.0765854D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3960492504
|
|
DE(Corr)= -0.40133779 E(CORR)= -324.10593507 Delta=-5.60D-04
|
|
NORM(A)= 0.10393278D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.4316931D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4097160254
|
|
DE(Corr)= -0.40310629 E(CORR)= -324.10770358 Delta=-1.77D-03
|
|
NORM(A)= 0.10645322D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.6655003D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4069189092
|
|
DE(Corr)= -0.40801366 E(CORR)= -324.11261094 Delta=-4.91D-03
|
|
NORM(A)= 0.10590863D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.7924925D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4071667538
|
|
DE(Corr)= -0.40706176 E(CORR)= -324.11165905 Delta= 9.52D-04
|
|
NORM(A)= 0.10598786D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.4339465D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4071605338
|
|
DE(Corr)= -0.40716159 E(CORR)= -324.11175888 Delta=-9.98D-05
|
|
NORM(A)= 0.10598757D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.8093095D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4071573774
|
|
DE(Corr)= -0.40716062 E(CORR)= -324.11175791 Delta= 9.65D-07
|
|
NORM(A)= 0.10598574D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.0029024D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4071585423
|
|
DE(Corr)= -0.40715780 E(CORR)= -324.11175509 Delta= 2.82D-06
|
|
NORM(A)= 0.10598621D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.8815414D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4071585663
|
|
DE(Corr)= -0.40715844 E(CORR)= -324.11175573 Delta=-6.39D-07
|
|
NORM(A)= 0.10598633D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.7953037D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4071586275
|
|
DE(Corr)= -0.40715851 E(CORR)= -324.11175580 Delta=-7.47D-08
|
|
NORM(A)= 0.10598640D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.1055885D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4071585575
|
|
DE(Corr)= -0.40715857 E(CORR)= -324.11175586 Delta=-5.34D-08
|
|
NORM(A)= 0.10598640D+01
|
|
CI/CC converged in 12 iterations to DelEn=-5.34D-08 Conv= 1.00D-07 ErrA1= 6.11D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 11 11 12 12 -0.106297D+00
|
|
Largest amplitude= 1.06D-01
|
|
Time for triples= 71.59 seconds.
|
|
T4(CCSD)= -0.18787976D-02
|
|
T5(CCSD)= 0.92179665D-04
|
|
CCSD(T)= -0.32411354247D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:33:23 2019, MaxMem= 33554432 cpu: 80.2
|
|
(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 (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
|
(PIG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG)
|
|
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG)
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
|
(PIG) (PIG) (SGU) (SGG)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704
|
|
Alpha occ. eigenvalues -- -1.50547 -1.50547 -1.50513 -1.50513 -1.50482
|
|
Alpha occ. eigenvalues -- -0.16721
|
|
Alpha virt. eigenvalues -- 0.00451 0.02831 0.02831 0.04067 0.05613
|
|
Alpha virt. eigenvalues -- 0.05613 0.06728 0.10679 0.14846 0.14846
|
|
Alpha virt. eigenvalues -- 0.15904 0.16565 0.19366 0.19366 0.25748
|
|
Alpha virt. eigenvalues -- 0.25942 0.25942 0.28034 0.28034 0.32198
|
|
Alpha virt. eigenvalues -- 0.32198 0.36250 0.42254 0.42254 0.56681
|
|
Alpha virt. eigenvalues -- 2.84651 2.84651 2.85583 2.86220 2.86220
|
|
Alpha virt. eigenvalues -- 2.89126 3.16280 3.36163 6.34303 6.34303
|
|
Alpha virt. eigenvalues -- 6.34446 6.34446 6.34463 6.34463 6.34707
|
|
Alpha virt. eigenvalues -- 6.34707 6.34776 6.35003
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -40.46697 -40.46697 -2.78511 -2.78498 -1.50704
|
|
1 1 Na 1S 0.70893 0.70894 -0.17338 -0.17335 0.00072
|
|
2 2S -0.00781 -0.00775 0.72919 0.72926 -0.00632
|
|
3 3S -0.00138 -0.00028 0.00791 0.01978 0.00141
|
|
4 4S 0.00072 0.00014 -0.00335 -0.01758 -0.00141
|
|
5 5S 0.00020 0.00023 -0.00045 0.00087 0.00393
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00008 0.00007 0.00236 0.00243 0.70486
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00098 -0.00001 0.00015 -0.00878 0.00692
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00027 -0.00001 0.00012 0.00563 -0.00208
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00007 -0.00006 0.00140 0.00126 0.00055
|
|
18 10D 0 -0.00039 -0.00002 0.00058 0.00327 -0.00044
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001 0.00001 0.00061
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S -0.70893 0.70894 -0.17338 0.17335 0.00072
|
|
29 2S 0.00781 -0.00775 0.72919 -0.72926 -0.00632
|
|
30 3S 0.00138 -0.00028 0.00791 -0.01978 0.00141
|
|
31 4S -0.00072 0.00014 -0.00335 0.01758 -0.00141
|
|
32 5S -0.00020 0.00023 -0.00045 -0.00087 0.00393
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00008 -0.00007 -0.00236 0.00243 -0.70486
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00098 0.00001 -0.00015 -0.00878 -0.00692
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00027 0.00001 -0.00012 0.00563 0.00208
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00007 0.00006 -0.00140 0.00126 -0.00055
|
|
45 10D 0 0.00039 -0.00002 0.00058 -0.00327 -0.00044
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00001 -0.00001 0.00061
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
|
Eigenvalues -- -1.50547 -1.50547 -1.50513 -1.50513 -1.50482
|
|
1 1 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00116
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00781
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01438
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00200
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00434
|
|
6 6PX 0.00000 0.70567 0.70592 0.00000 0.00000
|
|
7 6PY 0.70567 0.00000 0.00000 0.70592 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70637
|
|
9 7PX 0.00000 0.00597 0.00566 0.00000 0.00000
|
|
10 7PY 0.00597 0.00000 0.00000 0.00566 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00614
|
|
12 8PX 0.00000 -0.00126 -0.00222 0.00000 0.00000
|
|
13 8PY -0.00126 0.00000 0.00000 -0.00222 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
15 9PX 0.00000 0.00050 0.00055 0.00000 0.00000
|
|
16 9PY 0.00050 0.00000 0.00000 0.00055 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00562
|
|
19 10D+1 0.00000 0.00015 0.00086 0.00000 0.00000
|
|
20 10D-1 0.00015 0.00000 0.00000 0.00086 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
24 11D+1 0.00000 0.00055 0.00056 0.00000 0.00000
|
|
25 11D-1 0.00055 0.00000 0.00000 0.00056 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 -0.00116
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00781
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 -0.01438
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00434
|
|
33 6PX 0.00000 0.70567 -0.70592 0.00000 0.00000
|
|
34 6PY 0.70567 0.00000 0.00000 -0.70592 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70637
|
|
36 7PX 0.00000 0.00597 -0.00566 0.00000 0.00000
|
|
37 7PY 0.00597 0.00000 0.00000 -0.00566 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00614
|
|
39 8PX 0.00000 -0.00126 0.00222 0.00000 0.00000
|
|
40 8PY -0.00126 0.00000 0.00000 0.00222 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
42 9PX 0.00000 0.00050 -0.00055 0.00000 0.00000
|
|
43 9PY 0.00050 0.00000 0.00000 -0.00055 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00562
|
|
46 10D+1 0.00000 -0.00015 0.00086 0.00000 0.00000
|
|
47 10D-1 -0.00015 0.00000 0.00000 0.00086 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00064
|
|
51 11D+1 0.00000 -0.00055 0.00056 0.00000 0.00000
|
|
52 11D-1 -0.00055 0.00000 0.00000 0.00056 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--O (SGU)--V (PIU)--V (PIU)--V (SGG)--V
|
|
Eigenvalues -- -0.16721 0.00451 0.02831 0.02831 0.04067
|
|
1 1 Na 1S 0.02705 0.01493 0.00000 0.00000 -0.00591
|
|
2 2S -0.13699 -0.07508 0.00000 0.00000 0.03126
|
|
3 3S 0.31045 0.18144 0.00000 0.00000 -0.20218
|
|
4 4S 0.25518 -0.57557 0.00000 0.00000 0.58761
|
|
5 5S -0.02287 -0.01263 0.00000 0.00000 -0.01480
|
|
6 6PX 0.00000 0.00000 0.00000 -0.04548 0.00000
|
|
7 6PY 0.00000 0.00000 -0.04548 0.00000 0.00000
|
|
8 6PZ 0.03493 -0.03256 0.00000 0.00000 -0.04441
|
|
9 7PX 0.00000 0.00000 0.00000 0.03681 0.00000
|
|
10 7PY 0.00000 0.00000 0.03681 0.00000 0.00000
|
|
11 7PZ -0.06524 0.06600 0.00000 0.00000 -0.00178
|
|
12 8PX 0.00000 0.00000 0.00000 0.51685 0.00000
|
|
13 8PY 0.00000 0.00000 0.51685 0.00000 0.00000
|
|
14 8PZ -0.01949 0.79213 0.00000 0.00000 0.89467
|
|
15 9PX 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
16 9PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
17 9PZ 0.00085 -0.00059 0.00000 0.00000 0.00043
|
|
18 10D 0 0.01368 -0.00550 0.00000 0.00000 -0.00603
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00167 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00167 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00042 -0.00008 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.02705 -0.01493 0.00000 0.00000 -0.00591
|
|
29 2S -0.13699 0.07508 0.00000 0.00000 0.03126
|
|
30 3S 0.31045 -0.18144 0.00000 0.00000 -0.20218
|
|
31 4S 0.25518 0.57557 0.00000 0.00000 0.58761
|
|
32 5S -0.02287 0.01263 0.00000 0.00000 -0.01480
|
|
33 6PX 0.00000 0.00000 0.00000 -0.04548 0.00000
|
|
34 6PY 0.00000 0.00000 -0.04548 0.00000 0.00000
|
|
35 6PZ -0.03493 -0.03256 0.00000 0.00000 0.04441
|
|
36 7PX 0.00000 0.00000 0.00000 0.03681 0.00000
|
|
37 7PY 0.00000 0.00000 0.03681 0.00000 0.00000
|
|
38 7PZ 0.06524 0.06600 0.00000 0.00000 0.00178
|
|
39 8PX 0.00000 0.00000 0.00000 0.51685 0.00000
|
|
40 8PY 0.00000 0.00000 0.51685 0.00000 0.00000
|
|
41 8PZ 0.01949 0.79213 0.00000 0.00000 -0.89467
|
|
42 9PX 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
43 9PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
44 9PZ -0.00085 -0.00059 0.00000 0.00000 -0.00043
|
|
45 10D 0 0.01368 0.00550 0.00000 0.00000 -0.00603
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00042 0.00008 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 0.05613 0.05613 0.06728 0.10679 0.14846
|
|
1 1 Na 1S 0.00000 0.00000 0.01350 0.02315 0.00000
|
|
2 2S 0.00000 0.00000 -0.05715 -0.13377 0.00000
|
|
3 3S 0.00000 0.00000 -0.33643 1.33306 0.00000
|
|
4 4S 0.00000 0.00000 6.53533 -1.04053 0.00000
|
|
5 5S 0.00000 0.00000 -0.10381 0.15575 0.00000
|
|
6 6PX 0.00000 -0.02348 0.00000 0.00000 0.00000
|
|
7 6PY -0.02348 0.00000 0.00000 0.00000 -0.11384
|
|
8 6PZ 0.00000 0.00000 -0.02508 0.02162 0.00000
|
|
9 7PX 0.00000 -0.07430 0.00000 0.00000 0.00000
|
|
10 7PY -0.07430 0.00000 0.00000 0.00000 0.86905
|
|
11 7PZ 0.00000 0.00000 0.14855 -0.12735 0.00000
|
|
12 8PX 0.00000 1.38746 0.00000 0.00000 0.00000
|
|
13 8PY 1.38746 0.00000 0.00000 0.00000 -0.56541
|
|
14 8PZ 0.00000 0.00000 -3.10496 0.59548 0.00000
|
|
15 9PX 0.00000 0.00157 0.00000 0.00000 0.00000
|
|
16 9PY 0.00157 0.00000 0.00000 0.00000 -0.00920
|
|
17 9PZ 0.00000 0.00000 -0.00221 0.00032 0.00000
|
|
18 10D 0 0.00000 0.00000 0.01267 -0.03176 0.00000
|
|
19 10D+1 0.00000 0.01423 0.00000 0.00000 0.00000
|
|
20 10D-1 0.01423 0.00000 0.00000 0.00000 -0.01630
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00030 0.00066 0.00000
|
|
24 11D+1 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00039 0.00000 0.00000 0.00000 -0.00078
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 -0.01350 0.02315 0.00000
|
|
29 2S 0.00000 0.00000 0.05715 -0.13377 0.00000
|
|
30 3S 0.00000 0.00000 0.33643 1.33306 0.00000
|
|
31 4S 0.00000 0.00000 -6.53533 -1.04053 0.00000
|
|
32 5S 0.00000 0.00000 0.10381 0.15575 0.00000
|
|
33 6PX 0.00000 0.02348 0.00000 0.00000 0.00000
|
|
34 6PY 0.02348 0.00000 0.00000 0.00000 -0.11384
|
|
35 6PZ 0.00000 0.00000 -0.02508 -0.02162 0.00000
|
|
36 7PX 0.00000 0.07430 0.00000 0.00000 0.00000
|
|
37 7PY 0.07430 0.00000 0.00000 0.00000 0.86905
|
|
38 7PZ 0.00000 0.00000 0.14855 0.12735 0.00000
|
|
39 8PX 0.00000 -1.38746 0.00000 0.00000 0.00000
|
|
40 8PY -1.38746 0.00000 0.00000 0.00000 -0.56541
|
|
41 8PZ 0.00000 0.00000 -3.10496 -0.59548 0.00000
|
|
42 9PX 0.00000 -0.00157 0.00000 0.00000 0.00000
|
|
43 9PY -0.00157 0.00000 0.00000 0.00000 -0.00920
|
|
44 9PZ 0.00000 0.00000 -0.00221 -0.00032 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.01267 -0.03176 0.00000
|
|
46 10D+1 0.00000 0.01423 0.00000 0.00000 0.00000
|
|
47 10D-1 0.01423 0.00000 0.00000 0.00000 0.01630
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00030 0.00066 0.00000
|
|
51 11D+1 0.00000 0.00039 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00039 0.00000 0.00000 0.00000 0.00078
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.14846 0.15904 0.16565 0.19366 0.19366
|
|
1 1 Na 1S 0.00000 0.00737 -0.02254 0.00000 0.00000
|
|
2 2S 0.00000 -0.03776 0.13994 0.00000 0.00000
|
|
3 3S 0.00000 0.43206 -1.36793 0.00000 0.00000
|
|
4 4S 0.00000 -0.43831 7.56039 0.00000 0.00000
|
|
5 5S 0.00000 0.04398 -0.17617 0.00000 0.00000
|
|
6 6PX -0.11384 0.00000 0.00000 0.00000 -0.11823
|
|
7 6PY 0.00000 0.00000 0.00000 -0.11823 0.00000
|
|
8 6PZ 0.00000 -0.12970 0.05680 0.00000 0.00000
|
|
9 7PX 0.86905 0.00000 0.00000 0.00000 1.03992
|
|
10 7PY 0.00000 0.00000 0.00000 1.03992 0.00000
|
|
11 7PZ 0.00000 0.84981 -1.16722 0.00000 0.00000
|
|
12 8PX -0.56541 0.00000 0.00000 0.00000 -0.99503
|
|
13 8PY 0.00000 0.00000 0.00000 -0.99503 0.00000
|
|
14 8PZ 0.00000 -0.76228 -2.30518 0.00000 0.00000
|
|
15 9PX -0.00920 0.00000 0.00000 0.00000 -0.00970
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00970 0.00000
|
|
17 9PZ 0.00000 -0.00910 0.00807 0.00000 0.00000
|
|
18 10D 0 0.00000 0.10721 0.18555 0.00000 0.00000
|
|
19 10D+1 -0.01630 0.00000 0.00000 0.00000 0.15619
|
|
20 10D-1 0.00000 0.00000 0.00000 0.15619 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00025 -0.00016 0.00000 0.00000
|
|
24 11D+1 -0.00078 0.00000 0.00000 0.00000 0.00144
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00144 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00737 0.02254 0.00000 0.00000
|
|
29 2S 0.00000 -0.03776 -0.13994 0.00000 0.00000
|
|
30 3S 0.00000 0.43206 1.36793 0.00000 0.00000
|
|
31 4S 0.00000 -0.43831 -7.56039 0.00000 0.00000
|
|
32 5S 0.00000 0.04398 0.17617 0.00000 0.00000
|
|
33 6PX -0.11384 0.00000 0.00000 0.00000 0.11823
|
|
34 6PY 0.00000 0.00000 0.00000 0.11823 0.00000
|
|
35 6PZ 0.00000 0.12970 0.05680 0.00000 0.00000
|
|
36 7PX 0.86905 0.00000 0.00000 0.00000 -1.03992
|
|
37 7PY 0.00000 0.00000 0.00000 -1.03992 0.00000
|
|
38 7PZ 0.00000 -0.84981 -1.16722 0.00000 0.00000
|
|
39 8PX -0.56541 0.00000 0.00000 0.00000 0.99503
|
|
40 8PY 0.00000 0.00000 0.00000 0.99503 0.00000
|
|
41 8PZ 0.00000 0.76228 -2.30518 0.00000 0.00000
|
|
42 9PX -0.00920 0.00000 0.00000 0.00000 0.00970
|
|
43 9PY 0.00000 0.00000 0.00000 0.00970 0.00000
|
|
44 9PZ 0.00000 0.00910 0.00807 0.00000 0.00000
|
|
45 10D 0 0.00000 0.10721 -0.18555 0.00000 0.00000
|
|
46 10D+1 0.01630 0.00000 0.00000 0.00000 0.15619
|
|
47 10D-1 0.00000 0.00000 0.00000 0.15619 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00025 0.00016 0.00000 0.00000
|
|
51 11D+1 0.00078 0.00000 0.00000 0.00000 0.00144
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00144 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.25748 0.25942 0.25942 0.28034 0.28034
|
|
1 1 Na 1S -0.02153 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.13177 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.25489 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.62696 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.15133 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.00991 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.00991
|
|
8 6PZ -0.07498 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.27324 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.27324
|
|
11 7PZ 0.75405 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.10585 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.10585
|
|
14 8PZ -1.50418 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.00348 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00348
|
|
17 9PZ -0.00925 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.43243 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.61565 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.61565
|
|
21 10D+2 0.00000 0.64371 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.64371 0.00000 0.00000
|
|
23 11D 0 0.00377 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00610 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00610
|
|
26 11D+2 0.00000 0.00539 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00539 0.00000 0.00000
|
|
28 2 Na 1S 0.02153 0.00000 0.00000 0.00000 0.00000
|
|
29 2S -0.13177 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 1.25489 0.00000 0.00000 0.00000 0.00000
|
|
31 4S -3.62696 0.00000 0.00000 0.00000 0.00000
|
|
32 5S 0.15133 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00991 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00991
|
|
35 6PZ -0.07498 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.27324 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.27324
|
|
38 7PZ 0.75405 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 -0.10585 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.10585
|
|
41 8PZ -1.50418 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 -0.00348 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00348
|
|
44 9PZ -0.00925 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 -0.43243 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 -0.61565 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.61565
|
|
48 10D+2 0.00000 0.64371 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.64371 0.00000 0.00000
|
|
50 11D 0 -0.00377 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 -0.00610 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00610
|
|
53 11D+2 0.00000 0.00539 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00539 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(DLTU)-- (DLTU)-- (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 0.32198 0.32198 0.36250 0.42254 0.42254
|
|
1 1 Na 1S 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.68549 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.39684 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.11309 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.04493
|
|
7 6PY 0.00000 0.00000 0.00000 0.04493 0.00000
|
|
8 6PZ 0.00000 0.00000 0.07046 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.80172
|
|
10 7PY 0.00000 0.00000 0.00000 -0.80172 0.00000
|
|
11 7PZ 0.00000 0.00000 0.03725 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.04568
|
|
13 8PY 0.00000 0.00000 0.00000 -0.04568 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.38079 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00427
|
|
16 9PY 0.00000 0.00000 0.00000 0.00427 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.81535 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.22380
|
|
20 10D-1 0.00000 0.00000 0.00000 1.22380 0.00000
|
|
21 10D+2 0.79340 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.79340 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00807 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00691
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00691 0.00000
|
|
26 11D+2 0.00613 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00613 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 -0.68549 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.39684 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.11309 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.04493
|
|
34 6PY 0.00000 0.00000 0.00000 -0.04493 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.07046 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.80172
|
|
37 7PY 0.00000 0.00000 0.00000 0.80172 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.03725 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.04568
|
|
40 8PY 0.00000 0.00000 0.00000 0.04568 0.00000
|
|
41 8PZ 0.00000 0.00000 0.38079 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 -0.00427
|
|
43 9PY 0.00000 0.00000 0.00000 -0.00427 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00167 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.81535 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 1.22380
|
|
47 10D-1 0.00000 0.00000 0.00000 1.22380 0.00000
|
|
48 10D+2 -0.79340 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 -0.79340 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00807 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00691
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00691 0.00000
|
|
53 11D+2 -0.00613 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 -0.00613 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(SGU)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 0.56681 2.84651 2.84651 2.85583 2.86220
|
|
1 1 Na 1S -0.03821 0.00000 0.00000 0.00619 0.00000
|
|
2 2S 0.28289 0.00000 0.00000 -0.40672 0.00000
|
|
3 3S -5.05098 0.00000 0.00000 0.40047 0.00000
|
|
4 4S -1.71238 0.00000 0.00000 0.42040 0.00000
|
|
5 5S -0.72201 0.00000 0.00000 0.46887 0.00000
|
|
6 6PX 0.00000 -1.09791 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -1.09791 0.00000 -1.09817
|
|
8 6PZ -0.03393 0.00000 0.00000 -1.08959 0.00000
|
|
9 7PX 0.00000 -0.14400 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.14400 0.00000 -0.23545
|
|
11 7PZ 5.42562 0.00000 0.00000 -0.69123 0.00000
|
|
12 8PX 0.00000 0.06469 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.06469 0.00000 0.13164
|
|
14 8PZ 0.32108 0.00000 0.00000 -0.05339 0.00000
|
|
15 9PX 0.00000 1.32891 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 1.32891 0.00000 1.33402
|
|
17 9PZ -0.00549 0.00000 0.00000 1.31841 0.00000
|
|
18 10D 0 -2.41366 0.00000 0.00000 0.19555 0.00000
|
|
19 10D+1 0.00000 -0.00905 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00905 0.00000 0.06631
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00604 0.00000 0.00000 0.00078 0.00000
|
|
24 11D+1 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00019 0.00000 0.00109
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.03821 0.00000 0.00000 -0.00619 0.00000
|
|
29 2S -0.28289 0.00000 0.00000 0.40672 0.00000
|
|
30 3S 5.05098 0.00000 0.00000 -0.40047 0.00000
|
|
31 4S 1.71238 0.00000 0.00000 -0.42040 0.00000
|
|
32 5S 0.72201 0.00000 0.00000 -0.46887 0.00000
|
|
33 6PX 0.00000 -1.09791 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -1.09791 0.00000 1.09817
|
|
35 6PZ -0.03393 0.00000 0.00000 -1.08959 0.00000
|
|
36 7PX 0.00000 -0.14400 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.14400 0.00000 0.23545
|
|
38 7PZ 5.42562 0.00000 0.00000 -0.69123 0.00000
|
|
39 8PX 0.00000 0.06469 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.06469 0.00000 -0.13164
|
|
41 8PZ 0.32108 0.00000 0.00000 -0.05339 0.00000
|
|
42 9PX 0.00000 1.32891 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 1.32891 0.00000 -1.33402
|
|
44 9PZ -0.00549 0.00000 0.00000 1.31841 0.00000
|
|
45 10D 0 2.41366 0.00000 0.00000 -0.19555 0.00000
|
|
46 10D+1 0.00000 0.00905 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00905 0.00000 0.06631
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00604 0.00000 0.00000 -0.00078 0.00000
|
|
51 11D+1 0.00000 -0.00019 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.00019 0.00000 0.00109
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(PIG)--V (SGG)--V (SGG)--V (SGU)--V (DLTG)--
|
|
Eigenvalues -- 2.86220 2.89126 3.16280 3.36163 6.34303
|
|
1 1 Na 1S 0.00000 0.00438 0.02137 -0.01098 0.00000
|
|
2 2S 0.00000 -0.39099 -2.56952 2.58272 0.00000
|
|
3 3S 0.00000 -0.13123 -0.32538 1.98318 0.00000
|
|
4 4S 0.00000 0.09327 0.16631 -0.81086 0.00000
|
|
5 5S 0.00000 0.39038 2.70190 -2.56819 0.00000
|
|
6 6PX -1.09817 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -1.08231 0.16485 -0.18351 0.00000
|
|
9 7PX -0.23545 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.15444 0.01402 -1.53819 0.00000
|
|
12 8PX 0.13164 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.06854 -0.01808 0.32851 0.00000
|
|
15 9PX 1.33402 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 1.32476 -0.21360 0.23194 0.00000
|
|
18 10D 0 0.00000 0.05514 -0.03780 0.59884 0.00000
|
|
19 10D+1 0.06631 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02075
|
|
23 11D 0 0.00000 0.00288 -0.00283 0.00477 0.00000
|
|
24 11D+1 0.00109 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.70730
|
|
28 2 Na 1S 0.00000 0.00438 0.02137 0.01098 0.00000
|
|
29 2S 0.00000 -0.39099 -2.56952 -2.58272 0.00000
|
|
30 3S 0.00000 -0.13123 -0.32538 -1.98318 0.00000
|
|
31 4S 0.00000 0.09327 0.16631 0.81086 0.00000
|
|
32 5S 0.00000 0.39038 2.70190 2.56819 0.00000
|
|
33 6PX 1.09817 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 1.08231 -0.16485 -0.18351 0.00000
|
|
36 7PX 0.23545 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.15444 -0.01402 -1.53819 0.00000
|
|
39 8PX -0.13164 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 -0.06854 0.01808 0.32851 0.00000
|
|
42 9PX -1.33402 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 -1.32476 0.21360 0.23194 0.00000
|
|
45 10D 0 0.00000 0.05514 -0.03780 -0.59884 0.00000
|
|
46 10D+1 0.06631 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02075
|
|
50 11D 0 0.00000 0.00288 -0.00283 -0.00477 0.00000
|
|
51 11D+1 0.00109 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.70730
|
|
46 47 48 49 50
|
|
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 6.34303 6.34446 6.34446 6.34463 6.34463
|
|
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 6PX 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.00602 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00192 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00192 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.00029 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.02204 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02204 0.00000 0.00000
|
|
21 10D+2 -0.02075 0.00000 0.00000 -0.02879 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02879
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.70734 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.70734 0.00000 0.00000
|
|
26 11D+2 0.70730 0.00000 0.00000 0.70735 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.70735
|
|
28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 -0.00040 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 -0.00602 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 -0.00602 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00192 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00192 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 -0.00029 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.02204 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.02204 0.00000 0.00000
|
|
48 10D+2 -0.02075 0.00000 0.00000 0.02879 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.02879
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 -0.70734 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 -0.70734 0.00000 0.00000
|
|
53 11D+2 0.70730 0.00000 0.00000 -0.70735 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 -0.70735
|
|
51 52 53 54
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
|
Eigenvalues -- 6.34707 6.34707 6.34776 6.35003
|
|
1 1 Na 1S 0.00000 0.00000 -0.00080 -0.00012
|
|
2 2S 0.00000 0.00000 -0.02157 -0.01318
|
|
3 3S 0.00000 0.00000 -0.18270 0.02467
|
|
4 4S 0.00000 0.00000 -0.12257 -0.01432
|
|
5 5S 0.00000 0.00000 0.00526 0.01981
|
|
6 6PX 0.00000 0.00166 0.00000 0.00000
|
|
7 6PY 0.00166 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00413 0.00494
|
|
9 7PX 0.00000 0.02440 0.00000 0.00000
|
|
10 7PY 0.02440 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.20201 -0.00188
|
|
12 8PX 0.00000 0.00724 0.00000 0.00000
|
|
13 8PY 0.00724 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.03628 0.01702
|
|
15 9PX 0.00000 -0.00372 0.00000 0.00000
|
|
16 9PY -0.00372 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00552 -0.01075
|
|
18 10D 0 0.00000 0.00000 -0.10558 -0.03887
|
|
19 10D+1 0.00000 -0.05166 0.00000 0.00000
|
|
20 10D-1 -0.05166 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.70744 0.70750
|
|
24 11D+1 0.00000 0.70743 0.00000 0.00000
|
|
25 11D-1 0.70743 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00080 -0.00012
|
|
29 2S 0.00000 0.00000 0.02157 -0.01318
|
|
30 3S 0.00000 0.00000 0.18270 0.02467
|
|
31 4S 0.00000 0.00000 0.12257 -0.01432
|
|
32 5S 0.00000 0.00000 -0.00526 0.01981
|
|
33 6PX 0.00000 -0.00166 0.00000 0.00000
|
|
34 6PY -0.00166 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00413 -0.00494
|
|
36 7PX 0.00000 -0.02440 0.00000 0.00000
|
|
37 7PY -0.02440 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.20201 0.00188
|
|
39 8PX 0.00000 -0.00724 0.00000 0.00000
|
|
40 8PY -0.00724 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.03628 -0.01702
|
|
42 9PX 0.00000 0.00372 0.00000 0.00000
|
|
43 9PY 0.00372 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00552 0.01075
|
|
45 10D 0 0.00000 0.00000 0.10558 -0.03887
|
|
46 10D+1 0.00000 -0.05166 0.00000 0.00000
|
|
47 10D-1 -0.05166 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 -0.70744 0.70750
|
|
51 11D+1 0.00000 0.70743 0.00000 0.00000
|
|
52 11D-1 0.70743 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06602
|
|
2 2S -0.26760 1.08252
|
|
3 3S 0.00244 -0.02244 0.09704
|
|
4 4S 0.01114 -0.05020 0.07882 0.06545
|
|
5 5S -0.00038 0.00338 -0.00702 -0.00586 0.00056
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00155 -0.01127 0.02206 0.00645 0.00504
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00042 0.00264 -0.02051 -0.01649 0.00149
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00172 0.00688 -0.00594 -0.00507 0.00044
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00053 0.00182 0.00031 0.00019 -0.00001
|
|
18 10D 0 -0.00058 0.00089 0.00440 0.00342 -0.00029
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 -0.00006 0.00014 0.00010 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00075 -0.00367 0.01122 0.00403 -0.00037
|
|
29 2S -0.00367 0.01864 -0.05109 -0.02459 0.00218
|
|
30 3S 0.01122 -0.05109 0.09584 0.07957 -0.00718
|
|
31 4S 0.00403 -0.02459 0.07957 0.06482 -0.00582
|
|
32 5S -0.00037 0.00218 -0.00718 -0.00582 0.00052
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00064 0.00377 -0.00165 -0.00937 0.00109
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00400 -0.01537 0.01998 0.01683 -0.00155
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00061 0.00133 0.00617 0.00487 -0.00043
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00001 0.00002 -0.00024 -0.00023 0.00002
|
|
45 10D 0 0.00109 -0.00379 0.00410 0.00356 -0.00034
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00001 -0.00006 0.00012 0.00011 -0.00001
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99629
|
|
7 6PY 0.00000 0.99629
|
|
8 6PZ 0.00000 0.00000 0.99702
|
|
9 7PX 0.00821 0.00000 0.00000 0.00007
|
|
10 7PY 0.00000 0.00821 0.00000 0.00000 0.00007
|
|
11 7PZ 0.00000 0.00000 -0.00176 0.00000 0.00000
|
|
12 8PX -0.00246 0.00000 0.00000 -0.00002 0.00000
|
|
13 8PY 0.00000 -0.00246 0.00000 0.00000 -0.00002
|
|
14 8PZ 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
15 9PX 0.00074 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 0.00074 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
19 10D+1 0.00071 0.00000 0.00000 0.00001 0.00000
|
|
20 10D-1 0.00000 0.00071 0.00000 0.00000 0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
24 11D+1 0.00078 0.00000 0.00000 0.00001 0.00000
|
|
25 11D-1 0.00000 0.00078 0.00000 0.00000 0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00377 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00937 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
33 6PX -0.00034 0.00000 0.00000 0.00022 0.00000
|
|
34 6PY 0.00000 -0.00034 0.00000 0.00000 0.00022
|
|
35 6PZ 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
36 7PX 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
39 8PX 0.00068 0.00000 0.00000 0.00001 0.00000
|
|
40 8PY 0.00000 0.00068 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
42 9PX -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
46 10D+1 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00442
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00121 0.00000 0.00000 0.00042
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00007 0.00000 0.00000 -0.00001 0.00000
|
|
18 10D 0 -0.00096 0.00000 0.00000 -0.00025 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S -0.00400 0.00000 0.00000 0.00061 0.00000
|
|
29 2S 0.01537 0.00000 0.00000 -0.00133 0.00000
|
|
30 3S -0.01998 0.00000 0.00000 -0.00617 0.00000
|
|
31 4S -0.01683 0.00000 0.00000 -0.00487 0.00000
|
|
32 5S 0.00155 0.00000 0.00000 0.00043 0.00000
|
|
33 6PX 0.00000 0.00068 0.00000 0.00000 -0.00004
|
|
34 6PY 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
35 6PZ -0.00695 0.00000 0.00000 0.00219 0.00000
|
|
36 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
38 7PZ -0.00419 0.00000 0.00000 -0.00131 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00131 0.00000 0.00000 -0.00035 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00004 0.00000 0.00000 0.00002 0.00000
|
|
45 10D 0 -0.00083 0.00000 0.00000 -0.00028 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00002 0.00023
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00001 0.00109 0.00000 0.00000
|
|
29 2S 0.00000 -0.00002 -0.00379 0.00000 0.00000
|
|
30 3S 0.00000 0.00024 0.00410 0.00000 0.00000
|
|
31 4S 0.00000 0.00023 0.00356 0.00000 0.00000
|
|
32 5S 0.00000 -0.00002 -0.00034 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
34 6PY -0.00004 0.00000 0.00000 0.00000 -0.00050
|
|
35 6PZ 0.00000 0.00003 0.00381 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00004 0.00083 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00002 0.00028 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 1.06602
|
|
29 2S 0.00000 0.00000 -0.26760 1.08252
|
|
30 3S 0.00000 0.00000 0.00244 -0.02244 0.09704
|
|
31 4S 0.00000 0.00000 0.01114 -0.05020 0.07882
|
|
32 5S 0.00000 0.00000 -0.00038 0.00338 -0.00702
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00155 0.01127 -0.02206
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00042 -0.00264 0.02051
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00172 -0.00688 0.00594
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00053 -0.00182 -0.00031
|
|
45 10D 0 0.00000 0.00000 -0.00058 0.00089 0.00440
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00001 -0.00006 0.00014
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.06545
|
|
32 5S -0.00586 0.00056
|
|
33 6PX 0.00000 0.00000 0.99629
|
|
34 6PY 0.00000 0.00000 0.00000 0.99629
|
|
35 6PZ -0.00645 -0.00504 0.00000 0.00000 0.99702
|
|
36 7PX 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00821 0.00000
|
|
38 7PZ 0.01649 -0.00149 0.00000 0.00000 -0.00176
|
|
39 8PX 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00246 0.00000
|
|
41 8PZ 0.00507 -0.00044 0.00000 0.00000 -0.00210
|
|
42 9PX 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
44 9PZ -0.00019 0.00001 0.00000 0.00000 0.00087
|
|
45 10D 0 0.00342 -0.00029 0.00000 0.00000 -0.00414
|
|
46 10D+1 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00010 0.00000 0.00000 0.00000 -0.00090
|
|
51 11D+1 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00007
|
|
37 7PY 0.00000 0.00007
|
|
38 7PZ 0.00000 0.00000 0.00442
|
|
39 8PX -0.00002 0.00000 0.00000 0.00001
|
|
40 8PY 0.00000 -0.00002 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
46 10D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00042
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00001 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00025 0.00000 0.00000 -0.00002 0.00023
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00000
|
|
52 11D-1 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 1.06602
|
|
2 2S -0.26760 1.08252
|
|
3 3S 0.00244 -0.02244 0.09704
|
|
4 4S 0.01114 -0.05020 0.07882 0.06545
|
|
5 5S -0.00038 0.00338 -0.00702 -0.00586 0.00056
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00155 -0.01127 0.02206 0.00645 0.00504
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00042 0.00264 -0.02051 -0.01649 0.00149
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00172 0.00688 -0.00594 -0.00507 0.00044
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00053 0.00182 0.00031 0.00019 -0.00001
|
|
18 10D 0 -0.00058 0.00089 0.00440 0.00342 -0.00029
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 -0.00006 0.00014 0.00010 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00075 -0.00367 0.01122 0.00403 -0.00037
|
|
29 2S -0.00367 0.01864 -0.05109 -0.02459 0.00218
|
|
30 3S 0.01122 -0.05109 0.09584 0.07957 -0.00718
|
|
31 4S 0.00403 -0.02459 0.07957 0.06482 -0.00582
|
|
32 5S -0.00037 0.00218 -0.00718 -0.00582 0.00052
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ -0.00064 0.00377 -0.00165 -0.00937 0.00109
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00400 -0.01537 0.01998 0.01683 -0.00155
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00061 0.00133 0.00617 0.00487 -0.00043
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00001 0.00002 -0.00024 -0.00023 0.00002
|
|
45 10D 0 0.00109 -0.00379 0.00410 0.00356 -0.00034
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00001 -0.00006 0.00012 0.00011 -0.00001
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.99629
|
|
7 6PY 0.00000 0.99629
|
|
8 6PZ 0.00000 0.00000 0.99702
|
|
9 7PX 0.00821 0.00000 0.00000 0.00007
|
|
10 7PY 0.00000 0.00821 0.00000 0.00000 0.00007
|
|
11 7PZ 0.00000 0.00000 -0.00176 0.00000 0.00000
|
|
12 8PX -0.00246 0.00000 0.00000 -0.00002 0.00000
|
|
13 8PY 0.00000 -0.00246 0.00000 0.00000 -0.00002
|
|
14 8PZ 0.00000 0.00000 -0.00210 0.00000 0.00000
|
|
15 9PX 0.00074 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 0.00074 0.00000 0.00000 0.00001
|
|
17 9PZ 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
19 10D+1 0.00071 0.00000 0.00000 0.00001 0.00000
|
|
20 10D-1 0.00000 0.00071 0.00000 0.00000 0.00001
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
24 11D+1 0.00078 0.00000 0.00000 0.00001 0.00000
|
|
25 11D-1 0.00000 0.00078 0.00000 0.00000 0.00001
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00377 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00937 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
33 6PX -0.00034 0.00000 0.00000 0.00022 0.00000
|
|
34 6PY 0.00000 -0.00034 0.00000 0.00000 0.00022
|
|
35 6PZ 0.00000 0.00000 0.00091 0.00000 0.00000
|
|
36 7PX 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
39 8PX 0.00068 0.00000 0.00000 0.00001 0.00000
|
|
40 8PY 0.00000 0.00068 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
42 9PX -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
46 10D+1 0.00050 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00442
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00121 0.00000 0.00000 0.00042
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00007 0.00000 0.00000 -0.00001 0.00000
|
|
18 10D 0 -0.00096 0.00000 0.00000 -0.00025 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S -0.00400 0.00000 0.00000 0.00061 0.00000
|
|
29 2S 0.01537 0.00000 0.00000 -0.00133 0.00000
|
|
30 3S -0.01998 0.00000 0.00000 -0.00617 0.00000
|
|
31 4S -0.01683 0.00000 0.00000 -0.00487 0.00000
|
|
32 5S 0.00155 0.00000 0.00000 0.00043 0.00000
|
|
33 6PX 0.00000 0.00068 0.00000 0.00000 -0.00004
|
|
34 6PY 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
35 6PZ -0.00695 0.00000 0.00000 0.00219 0.00000
|
|
36 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
38 7PZ -0.00419 0.00000 0.00000 -0.00131 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00131 0.00000 0.00000 -0.00035 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00004 0.00000 0.00000 0.00002 0.00000
|
|
45 10D 0 -0.00083 0.00000 0.00000 -0.00028 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 -0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00002 0.00023
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00001 0.00109 0.00000 0.00000
|
|
29 2S 0.00000 -0.00002 -0.00379 0.00000 0.00000
|
|
30 3S 0.00000 0.00024 0.00410 0.00000 0.00000
|
|
31 4S 0.00000 0.00023 0.00356 0.00000 0.00000
|
|
32 5S 0.00000 -0.00002 -0.00034 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 -0.00050 0.00000
|
|
34 6PY -0.00004 0.00000 0.00000 0.00000 -0.00050
|
|
35 6PZ 0.00000 0.00003 0.00381 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00004 0.00083 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00002 0.00028 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 1.06602
|
|
29 2S 0.00000 0.00000 -0.26760 1.08252
|
|
30 3S 0.00000 0.00000 0.00244 -0.02244 0.09704
|
|
31 4S 0.00000 0.00000 0.01114 -0.05020 0.07882
|
|
32 5S 0.00000 0.00000 -0.00038 0.00338 -0.00702
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00155 0.01127 -0.02206
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 -0.00042 -0.00264 0.02051
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00172 -0.00688 0.00594
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00053 -0.00182 -0.00031
|
|
45 10D 0 0.00000 0.00000 -0.00058 0.00089 0.00440
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00001 -0.00006 0.00014
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.06545
|
|
32 5S -0.00586 0.00056
|
|
33 6PX 0.00000 0.00000 0.99629
|
|
34 6PY 0.00000 0.00000 0.00000 0.99629
|
|
35 6PZ -0.00645 -0.00504 0.00000 0.00000 0.99702
|
|
36 7PX 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00821 0.00000
|
|
38 7PZ 0.01649 -0.00149 0.00000 0.00000 -0.00176
|
|
39 8PX 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00246 0.00000
|
|
41 8PZ 0.00507 -0.00044 0.00000 0.00000 -0.00210
|
|
42 9PX 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00074 0.00000
|
|
44 9PZ -0.00019 0.00001 0.00000 0.00000 0.00087
|
|
45 10D 0 0.00342 -0.00029 0.00000 0.00000 -0.00414
|
|
46 10D+1 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00010 0.00000 0.00000 0.00000 -0.00090
|
|
51 11D+1 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00007
|
|
37 7PY 0.00000 0.00007
|
|
38 7PZ 0.00000 0.00000 0.00442
|
|
39 8PX -0.00002 0.00000 0.00000 0.00001
|
|
40 8PY 0.00000 -0.00002 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
42 9PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
46 10D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
51 11D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00042
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ -0.00001 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00025 0.00000 0.00000 -0.00002 0.00023
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00000
|
|
52 11D-1 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Na 1S 2.13203
|
|
2 2S -0.13271 2.16503
|
|
3 3S 0.00002 -0.00748 0.19409
|
|
4 4S 0.00045 -0.01702 0.13834 0.13089
|
|
5 5S -0.00017 0.00651 -0.00318 -0.00243 0.00112
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00015 0.00008 0.00000
|
|
29 2S 0.00000 0.00000 -0.00614 -0.00402 0.00000
|
|
30 3S 0.00015 -0.00614 0.08098 0.08278 -0.00106
|
|
31 4S 0.00008 -0.00402 0.08278 0.08915 -0.00117
|
|
32 5S 0.00000 0.00000 -0.00106 -0.00117 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 -0.00012 -0.00040 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00012 -0.00399 0.02008 0.01211 -0.00049
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ -0.00002 0.00035 0.00762 0.00590 -0.00014
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
45 10D 0 0.00004 -0.00115 0.00224 0.00073 -0.00013
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.99258
|
|
7 6PY 0.00000 1.99258
|
|
8 6PZ 0.00000 0.00000 1.99403
|
|
9 7PX 0.00254 0.00000 0.00000 0.00014
|
|
10 7PY 0.00000 0.00254 0.00000 0.00000 0.00014
|
|
11 7PZ 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
12 8PX -0.00022 0.00000 0.00000 -0.00003 0.00000
|
|
13 8PY 0.00000 -0.00022 0.00000 0.00000 -0.00003
|
|
14 8PZ 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
15 9PX 0.00125 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00125 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00147 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 3S 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 -0.00040 0.00000 0.00000
|
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32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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33 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
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34 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
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35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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36 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
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37 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
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38 7PZ 0.00000 0.00000 0.00092 0.00000 0.00000
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39 8PX 0.00003 0.00000 0.00000 0.00000 0.00000
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40 8PY 0.00000 0.00003 0.00000 0.00000 0.00000
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41 8PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
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42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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45 10D 0 0.00000 0.00000 0.00071 0.00000 0.00000
|
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46 10D+1 0.00005 0.00000 0.00000 0.00000 0.00000
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47 10D-1 0.00000 0.00005 0.00000 0.00000 0.00000
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48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.00884
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.00001
|
|
14 8PZ 0.00162 0.00000 0.00000 0.00083
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ -0.00003 0.00000 0.00000 0.00000 0.00000
|
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00012 0.00000 0.00000 -0.00002 0.00000
|
|
29 2S -0.00399 0.00000 0.00000 0.00035 0.00000
|
|
30 3S 0.02008 0.00000 0.00000 0.00762 0.00000
|
|
31 4S 0.01211 0.00000 0.00000 0.00590 0.00000
|
|
32 5S -0.00049 0.00000 0.00000 -0.00014 0.00000
|
|
33 6PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
35 6PZ 0.00092 0.00000 0.00000 -0.00003 0.00000
|
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36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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38 7PZ 0.00325 0.00000 0.00000 0.00001 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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41 8PZ 0.00001 0.00000 0.00000 -0.00017 0.00000
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42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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44 9PZ -0.00001 0.00000 0.00000 0.00000 0.00000
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45 10D 0 0.00020 0.00000 0.00000 -0.00005 0.00000
|
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46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00000
|
|
17 9PZ 0.00000 0.00001
|
|
18 10D 0 0.00000 0.00000 0.00046
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
30 3S 0.00000 -0.00002 0.00224 0.00000 0.00000
|
|
31 4S 0.00000 -0.00001 0.00073 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
35 6PZ 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 -0.00001 0.00020 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 Na 1S 0.00000 0.00000 2.13203
|
|
29 2S 0.00000 0.00000 -0.13271 2.16503
|
|
30 3S 0.00000 0.00000 0.00002 -0.00748 0.19409
|
|
31 4S 0.00000 0.00000 0.00045 -0.01702 0.13834
|
|
32 5S 0.00000 0.00000 -0.00017 0.00651 -0.00318
|
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4S 0.13089
|
|
32 5S -0.00243 0.00112
|
|
33 6PX 0.00000 0.00000 1.99258
|
|
34 6PY 0.00000 0.00000 0.00000 1.99258
|
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 1.99403
|
|
36 7PX 0.00000 0.00000 0.00254 0.00000 0.00000
|
|
37 7PY 0.00000 0.00000 0.00000 0.00254 0.00000
|
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00054
|
|
39 8PX 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
40 8PY 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00019
|
|
42 9PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00125 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 7PX 0.00014
|
|
37 7PY 0.00000 0.00014
|
|
38 7PZ 0.00000 0.00000 0.00884
|
|
39 8PX -0.00003 0.00000 0.00000 0.00001
|
|
40 8PY 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
41 8PZ 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 8PZ 0.00083
|
|
42 9PX 0.00000 0.00000
|
|
43 9PY 0.00000 0.00000 0.00000
|
|
44 9PZ 0.00000 0.00000 0.00000 0.00001
|
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00046
|
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 10D+1 0.00000
|
|
47 10D-1 0.00000 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54
|
|
51 11D+1 0.00000
|
|
52 11D-1 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Na 1S 1.99999 0.99999 0.99999 0.00000
|
|
2 2S 1.99938 0.99969 0.99969 0.00000
|
|
3 3S 0.50828 0.25414 0.25414 0.00000
|
|
4 4S 0.43536 0.21768 0.21768 0.00000
|
|
5 5S -0.00114 -0.00057 -0.00057 0.00000
|
|
6 6PX 1.99623 0.99812 0.99812 0.00000
|
|
7 6PY 1.99623 0.99812 0.99812 0.00000
|
|
8 6PZ 1.99585 0.99792 0.99792 0.00000
|
|
9 7PX 0.00267 0.00133 0.00133 0.00000
|
|
10 7PY 0.00267 0.00133 0.00133 0.00000
|
|
11 7PZ 0.04210 0.02105 0.02105 0.00000
|
|
12 8PX -0.00020 -0.00010 -0.00010 0.00000
|
|
13 8PY -0.00020 -0.00010 -0.00010 0.00000
|
|
14 8PZ 0.01574 0.00787 0.00787 0.00000
|
|
15 9PX 0.00125 0.00063 0.00063 0.00000
|
|
16 9PY 0.00125 0.00063 0.00063 0.00000
|
|
17 9PZ 0.00141 0.00070 0.00070 0.00000
|
|
18 10D 0 0.00305 0.00153 0.00153 0.00000
|
|
19 10D+1 0.00005 0.00003 0.00003 0.00000
|
|
20 10D-1 0.00005 0.00003 0.00003 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 Na 1S 1.99999 0.99999 0.99999 0.00000
|
|
29 2S 1.99938 0.99969 0.99969 0.00000
|
|
30 3S 0.50828 0.25414 0.25414 0.00000
|
|
31 4S 0.43536 0.21768 0.21768 0.00000
|
|
32 5S -0.00114 -0.00057 -0.00057 0.00000
|
|
33 6PX 1.99623 0.99812 0.99812 0.00000
|
|
34 6PY 1.99623 0.99812 0.99812 0.00000
|
|
35 6PZ 1.99585 0.99792 0.99792 0.00000
|
|
36 7PX 0.00267 0.00133 0.00133 0.00000
|
|
37 7PY 0.00267 0.00133 0.00133 0.00000
|
|
38 7PZ 0.04210 0.02105 0.02105 0.00000
|
|
39 8PX -0.00020 -0.00010 -0.00010 0.00000
|
|
40 8PY -0.00020 -0.00010 -0.00010 0.00000
|
|
41 8PZ 0.01574 0.00787 0.00787 0.00000
|
|
42 9PX 0.00125 0.00063 0.00063 0.00000
|
|
43 9PY 0.00125 0.00063 0.00063 0.00000
|
|
44 9PZ 0.00141 0.00070 0.00070 0.00000
|
|
45 10D 0 0.00305 0.00153 0.00153 0.00000
|
|
46 10D+1 0.00005 0.00003 0.00003 0.00000
|
|
47 10D-1 0.00005 0.00003 0.00003 0.00000
|
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
50 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
51 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
52 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Na 10.596272 0.403728
|
|
2 Na 0.403728 10.596272
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Na 0.000000 0.000000
|
|
2 Na 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 222.8087
|
|
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= -24.8437 YY= -24.8437 ZZ= -9.8624
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.9938 YY= -4.9938 ZZ= 9.9876
|
|
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= -122.5067 YYYY= -122.5067 ZZZZ= -255.5533 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -40.8356 XXZZ= -69.4645 YYZZ= -69.4645
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.123758730448D+01 E-N=-8.221588072854D+02 KE= 3.236830191490D+02
|
|
Symmetry AG KE= 1.385669808155D+02
|
|
Symmetry B1G KE= 1.277701050996D-36
|
|
Symmetry B2G KE= 1.177561045395D+01
|
|
Symmetry B3G KE= 1.177561045395D+01
|
|
Symmetry AU KE= 2.310574011747D-36
|
|
Symmetry B1U KE= 1.380320382377D+02
|
|
Symmetry B2U KE= 1.176638959399D+01
|
|
Symmetry B3U KE= 1.176638959399D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGU)--O -40.466972 56.274516
|
|
2 (SGG)--O -40.466971 56.274457
|
|
3 (SGG)--O -2.785105 6.842744
|
|
4 (SGU)--O -2.784977 6.843371
|
|
5 (SGG)--O -1.507040 5.869155
|
|
6 (PIU)--O -1.505466 5.883195
|
|
7 (PIU)--O -1.505466 5.883195
|
|
8 (PIG)--O -1.505133 5.887805
|
|
9 (PIG)--O -1.505133 5.887805
|
|
10 (SGU)--O -1.504819 5.898132
|
|
11 (SGG)--O -0.167210 0.297134
|
|
12 (SGU)--V 0.004510 0.128896
|
|
13 (PIU)--V 0.028309 0.074670
|
|
14 (PIU)--V 0.028309 0.074670
|
|
15 (SGG)--V 0.040671 0.096469
|
|
16 (PIG)--V 0.056131 0.072248
|
|
17 (PIG)--V 0.056131 0.072248
|
|
18 (SGU)--V 0.067276 0.159903
|
|
19 (SGG)--V 0.106787 0.274254
|
|
20 (PIU)--V 0.148462 0.356389
|
|
21 (PIU)--V 0.148462 0.356389
|
|
22 (SGG)--V 0.159044 0.440237
|
|
23 (SGU)--V 0.165649 0.380197
|
|
24 (PIG)--V 0.193662 0.419150
|
|
25 (PIG)--V 0.193662 0.419150
|
|
26 (SGU)--V 0.257484 0.512434
|
|
27 (DLTG)--V 0.259423 0.314991
|
|
28 (DLTG)--V 0.259423 0.314991
|
|
29 (PIU)--V 0.280336 0.353724
|
|
30 (PIU)--V 0.280336 0.353724
|
|
31 (DLTU)--V 0.321984 0.381344
|
|
32 (DLTU)--V 0.321984 0.381344
|
|
33 (SGG)--V 0.362496 0.506847
|
|
34 (PIG)--V 0.422542 0.515054
|
|
35 (PIG)--V 0.422542 0.515054
|
|
36 (SGU)--V 0.566808 0.973581
|
|
37 (PIU)--V 2.846507 9.511648
|
|
38 (PIU)--V 2.846507 9.511648
|
|
39 (SGU)--V 2.855831 9.549273
|
|
40 (PIG)--V 2.862200 9.511764
|
|
41 (PIG)--V 2.862200 9.511764
|
|
42 (SGG)--V 2.891263 9.478775
|
|
43 (SGG)--V 3.162796 9.134784
|
|
44 (SGU)--V 3.361630 9.098215
|
|
45 (DLTG)--V 6.343025 10.326467
|
|
46 (DLTG)--V 6.343025 10.326467
|
|
47 (PIU)--V 6.344464 10.327653
|
|
48 (PIU)--V 6.344464 10.327653
|
|
49 (DLTU)--V 6.344629 10.327709
|
|
50 (DLTU)--V 6.344629 10.327709
|
|
51 (PIG)--V 6.347070 10.329666
|
|
52 (PIG)--V 6.347070 10.329666
|
|
53 (SGU)--V 6.347765 10.330306
|
|
54 (SGG)--V 6.350030 10.332068
|
|
Total kinetic energy from orbitals= 3.236830191490D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
2 Na(23) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 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 11:33:23 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Na2\LOOS\09-Apr-2019\0\\#p R
|
|
OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Na\Na,1
|
|
,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7045973\MP2=-
|
|
324.095389\MP3=-324.1073884\PUHF=-323.7045973\PMP2-0=-324.095389\MP4SD
|
|
Q=-324.11066\CCSD=-324.1117559\CCSD(T)=-324.1135425\RMSD=3.115e-09\PG=
|
|
D*H [C*(Na1.Na1)]\\@
|
|
|
|
|
|
THE MOST BEAUTIFUL EXPERIENCE WE CAN HAVE IS THE MYSTERIOUS.
|
|
IT IS THE FUNDAMENTAL EMOTION WHICH STANDS AT AT THE CRADLE
|
|
OF TRUE ART AND TRUE SCIENCE.
|
|
|
|
-- ALBERT EINSTEIN
|
|
Job cpu time: 0 days 0 hours 1 minutes 22.4 seconds.
|
|
File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:33:23 2019.
|