1250 lines
70 KiB
Plaintext
1250 lines
70 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Na.inp
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Output=Na.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44024/Gau-35602.inp" -scrdir="/mnt/beegfs/tmpdir/44024/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 35603.
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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 11:12:52 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 2
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Na
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 23
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AtmWgt= 22.9897697
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NucSpn= 3
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AtZEff= 0.0000000
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NQMom= 10.4000000
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NMagM= 2.2175200
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AtZNuc= 11.0000000
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Leave Link 101 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Stoichiometry Na(2)
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Framework group OH[O(Na)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 11 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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Leave Link 202 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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General basis read from cards: (5D, 7F)
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Centers: 1
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S 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: 10 primitive shells out of 53 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.2949000000D+01 0.1000000000D+01
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There are 11 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 2 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 0 symmetry adapted cartesian basis functions of AU symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 9 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 2 symmetry adapted basis functions of B2G symmetry.
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There are 2 symmetry adapted basis functions of B3G symmetry.
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There are 0 symmetry adapted basis functions of AU symmetry.
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There are 4 symmetry adapted basis functions of B1U symmetry.
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There are 4 symmetry adapted basis functions of B2U symmetry.
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There are 4 symmetry adapted basis functions of B3U symmetry.
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27 basis functions, 81 primitive gaussians, 29 cartesian basis functions
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6 alpha electrons 5 beta electrons
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nuclear repulsion energy 0.0000000000 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Apr 9 11:12:52 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 27 RedAO= T EigKep= 9.69D-02 NBF= 9 2 2 2 0 4 4 4
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NBsUse= 27 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 0 4 4 4
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Leave Link 302 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
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|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Apr 9 11:12:53 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
|
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -161.627586859592
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
|
||
|
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
|
||
|
(EG) (T2G) (T2G) (EG) (T2G)
|
||
|
The electronic state of the initial guess is 2-A1G.
|
||
|
Leave Link 401 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(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=938796.
|
||
|
IVT= 22006 IEndB= 22006 NGot= 33554432 MDV= 33508436
|
||
|
LenX= 33508436 LenY= 33507154
|
||
|
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -161.844360295053
|
||
|
DIIS: error= 8.85D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -161.844360295053 IErMin= 1 ErrMin= 8.85D-02
|
||
|
ErrMax= 8.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 3.99D-02
|
||
|
IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.092 Goal= None Shift= 0.000
|
||
|
GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
||
|
Damping current iteration by 2.50D-01
|
||
|
RMSDP=6.59D-03 MaxDP=1.28D-01 OVMax= 1.74D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -161.846567348261 Delta-E= -0.002207053208 Rises=F Damp=T
|
||
|
DIIS: error= 6.58D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -161.846567348261 IErMin= 2 ErrMin= 6.58D-02
|
||
|
ErrMax= 6.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-02 BMatP= 3.99D-02
|
||
|
IDIUse=3 WtCom= 3.42D-01 WtEn= 6.58D-01
|
||
|
Coeff-Com: -0.267D+01 0.367D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.915D+00 0.191D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=4.65D-03 MaxDP=9.21D-02 DE=-2.21D-03 OVMax= 4.10D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -161.852915562812 Delta-E= -0.006348214551 Rises=F Damp=F
|
||
|
DIIS: error= 3.36D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -161.852915562812 IErMin= 3 ErrMin= 3.36D-03
|
||
|
ErrMax= 3.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 2.16D-02
|
||
|
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.36D-02
|
||
|
Coeff-Com: 0.187D+01-0.253D+01 0.166D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.181D+01-0.244D+01 0.164D+01
|
||
|
Gap= 0.080 Goal= None Shift= 0.000
|
||
|
RMSDP=2.08D-03 MaxDP=5.89D-02 DE=-6.35D-03 OVMax= 2.45D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -161.853014402172 Delta-E= -0.000098839360 Rises=F Damp=F
|
||
|
DIIS: error= 5.24D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -161.853014402172 IErMin= 4 ErrMin= 5.24D-04
|
||
|
ErrMax= 5.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 2.13D-04
|
||
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.24D-03
|
||
|
Coeff-Com: 0.369D+00-0.498D+00 0.323D+00 0.807D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.367D+00-0.496D+00 0.321D+00 0.808D+00
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=6.06D-04 MaxDP=1.74D-02 DE=-9.88D-05 OVMax= 7.35D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -161.853029570690 Delta-E= -0.000015168518 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -161.853029570690 IErMin= 5 ErrMin= 1.55D-04
|
||
|
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-07 BMatP= 3.19D-06
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
|
||
|
Coeff-Com: 0.754D-01-0.101D+00 0.502D-01-0.275D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.753D-01-0.101D+00 0.501D-01-0.274D+00 0.125D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=1.95D-04 MaxDP=5.62D-03 DE=-1.52D-05 OVMax= 2.35D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -161.853030855353 Delta-E= -0.000001284663 Rises=F Damp=F
|
||
|
DIIS: error= 2.78D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -161.853030855353 IErMin= 6 ErrMin= 2.78D-05
|
||
|
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.03D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01
|
||
|
Coeff: -0.959D-02 0.127D-01-0.290D-02 0.444D-01-0.425D+00 0.138D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=4.85D-05 MaxDP=1.40D-03 DE=-1.28D-06 OVMax= 5.84D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -161.853030899016 Delta-E= -0.000000043662 Rises=F Damp=F
|
||
|
DIIS: error= 3.58D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -161.853030899016 IErMin= 7 ErrMin= 3.58D-06
|
||
|
ErrMax= 3.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 1.04D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01
|
||
|
Coeff-Com: 0.105D+01
|
||
|
Coeff: -0.266D-03 0.366D-03-0.694D-03-0.121D-02 0.411D-01-0.941D-01
|
||
|
Coeff: 0.105D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=5.15D-06 MaxDP=1.49D-04 DE=-4.37D-08 OVMax= 6.21D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -161.853030899679 Delta-E= -0.000000000664 Rises=F Damp=F
|
||
|
DIIS: error= 1.07D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -161.853030899679 IErMin= 8 ErrMin= 1.07D-07
|
||
|
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 1.49D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02
|
||
|
Coeff-Com: -0.994D-01 0.109D+01
|
||
|
Coeff: 0.116D-04-0.164D-04 0.481D-04 0.122D-03-0.346D-02 0.987D-02
|
||
|
Coeff: -0.994D-01 0.109D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=1.66D-07 MaxDP=4.81D-06 DE=-6.64D-10 OVMax= 2.00D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -161.853030899680 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 4.68D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -161.853030899680 IErMin= 9 ErrMin= 4.68D-09
|
||
|
ErrMax= 4.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-16 BMatP= 1.36D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03
|
||
|
Coeff-Com: 0.209D-02-0.281D-01 0.103D+01
|
||
|
Coeff: 0.121D-06-0.150D-06-0.416D-06-0.212D-05 0.482D-04-0.251D-03
|
||
|
Coeff: 0.209D-02-0.281D-01 0.103D+01
|
||
|
Gap= 0.081 Goal= None Shift= 0.000
|
||
|
RMSDP=7.08D-09 MaxDP=2.05D-07 DE=-4.26D-13 OVMax= 8.53D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -161.853030900 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.71D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.618312138313D+02 PE=-3.896903666402D+02 EE= 6.600612190923D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Tue Apr 9 11:12:53 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
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
|
||
|
DSYEVD-2 returned Info= 83 IAlg= 4 N= 27 NDim= 27 NE2= 1242540 trying DSYEV.
|
||
|
Largest valence mixing into a core orbital is 3.56D-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 1.37D-05
|
||
|
Range of M.O.s used for correlation: 2 27
|
||
|
NBasis= 27 NAE= 6 NBE= 5 NFC= 1 NFV= 0
|
||
|
NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22
|
||
|
Singles contribution to E2= -0.2849621646D-04
|
||
|
Leave Link 801 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 33364433
|
||
|
LASXX= 4852 LTotXX= 4852 LenRXX= 4852
|
||
|
LTotAB= 5949 MaxLAS= 56550 LenRXY= 56550
|
||
|
NonZer= 62010 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 782298
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 33364433
|
||
|
LASXX= 3994 LTotXX= 3994 LenRXX= 45240
|
||
|
LTotAB= 3093 MaxLAS= 45240 LenRXY= 3093
|
||
|
NonZer= 49608 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 769229
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.2556465482D-02 E2= -0.2608806442D-01
|
||
|
alpha-beta T2 = 0.1284160931D-01 E2= -0.1346368277D+00
|
||
|
beta-beta T2 = 0.2389896548D-02 E2= -0.2518214772D-01
|
||
|
ANorm= 0.1008862462D+01
|
||
|
E2 = -0.1859355360D+00 EUMP2 = -0.16203896643571D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.16185303090D+03 E(PMP2)= -0.16203896644D+03
|
||
|
Leave Link 804 at Tue Apr 9 11:12:54 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=896928.
|
||
|
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= 378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
MP4(R+Q)= 0.39317211D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.8161664D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1855374632
|
||
|
E3= -0.35335530D-02 EROMP3= -0.16204249999D+03
|
||
|
E4(SDQ)= -0.73854140D-03 ROMP4(SDQ)= -0.16204323853D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.18553661 E(Corr)= -162.03856751
|
||
|
NORM(A)= 0.10088297D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 5.8225086D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1858150244
|
||
|
DE(Corr)= -0.18902678 E(CORR)= -162.04205768 Delta=-3.49D-03
|
||
|
NORM(A)= 0.10088468D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 5.4288727D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1891653374
|
||
|
DE(Corr)= -0.18910576 E(CORR)= -162.04213666 Delta=-7.90D-05
|
||
|
NORM(A)= 0.10092077D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4082046D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1931668614
|
||
|
DE(Corr)= -0.18992782 E(CORR)= -162.04295872 Delta=-8.22D-04
|
||
|
NORM(A)= 0.10098934D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 3.6862707D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1899226940
|
||
|
DE(Corr)= -0.19097308 E(CORR)= -162.04400398 Delta=-1.05D-03
|
||
|
NORM(A)= 0.10093324D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 3.7588003D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1902181953
|
||
|
DE(Corr)= -0.19014192 E(CORR)= -162.04317282 Delta= 8.31D-04
|
||
|
NORM(A)= 0.10093798D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 5.1831449D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1902187540
|
||
|
DE(Corr)= -0.19021902 E(CORR)= -162.04324992 Delta=-7.71D-05
|
||
|
NORM(A)= 0.10093804D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 8.2335497D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1902188433
|
||
|
DE(Corr)= -0.19021890 E(CORR)= -162.04324980 Delta= 1.26D-07
|
||
|
NORM(A)= 0.10093804D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 56
|
||
|
NAB= 20 NAA= 10 NBB= 6.
|
||
|
Norm of the A-vectors is 2.8029943D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1902188509
|
||
|
DE(Corr)= -0.19021885 E(CORR)= -162.04324975 Delta= 5.24D-08
|
||
|
NORM(A)= 0.10093804D+01
|
||
|
CI/CC converged in 9 iterations to DelEn= 5.24D-08 Conv= 1.00D-07 ErrA1= 2.80D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.93D-02
|
||
|
Time for triples= 4.14 seconds.
|
||
|
T4(CCSD)= -0.50575918D-03
|
||
|
T5(CCSD)= 0.42106751D-04
|
||
|
CCSD(T)= -0.16204371340D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 6.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
|
||
|
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
|
||
|
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
|
||
|
(EG) (EG) (T2G) (T2G) (T2G)
|
||
|
The electronic state is 2-A1G.
|
||
|
Alpha occ. eigenvalues -- -40.48174 -2.80118 -1.51983 -1.51983 -1.51983
|
||
|
Alpha occ. eigenvalues -- -0.18208
|
||
|
Alpha virt. eigenvalues -- 0.02374 0.02374 0.02374 0.09588 0.14595
|
||
|
Alpha virt. eigenvalues -- 0.14595 0.14595 0.26540 0.26540 0.26540
|
||
|
Alpha virt. eigenvalues -- 0.26540 0.26540 2.83301 2.83301 2.83301
|
||
|
Alpha virt. eigenvalues -- 3.12403 6.33009 6.33009 6.33009 6.33009
|
||
|
Alpha virt. eigenvalues -- 6.33009
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -40.48174 -2.80118 -1.51983 -1.51983 -1.51983
|
||
|
1 1 Na 1S 1.00259 -0.24523 0.00000 0.00000 0.00000
|
||
|
2 2S -0.01095 1.03113 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00045 0.01220 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00026 -0.00565 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00031 -0.00014 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99833
|
||
|
7 6PY 0.00000 0.00000 0.99833 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.99833 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00798
|
||
|
10 7PY 0.00000 0.00000 0.00798 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00798 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00190
|
||
|
13 8PY 0.00000 0.00000 -0.00190 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.00190 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00059
|
||
|
16 9PY 0.00000 0.00000 0.00059 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00059 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
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- -0.18208 0.02374 0.02374 0.02374 0.09588
|
||
|
1 1 Na 1S 0.03694 0.00000 0.00000 0.00000 -0.03631
|
||
|
2 2S -0.19317 0.00000 0.00000 0.00000 0.20418
|
||
|
3 3S 0.61773 0.00000 0.00000 0.00000 -1.96780
|
||
|
4 4S 0.42951 0.00000 0.00000 0.00000 2.02943
|
||
|
5 5S 0.00208 0.00000 0.00000 0.00000 -0.21496
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.05337 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.05337 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.05337 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.03578 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.03578 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.03578 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.97678 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.97678 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.97678 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00060 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00060 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
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 0.14595 0.14595 0.14595 0.26540 0.26540
|
||
|
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 -0.16426 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.16426 0.00000 0.00000
|
||
|
8 6PZ -0.16426 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 1.37159 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 1.37159 0.00000 0.00000
|
||
|
11 7PZ 1.37159 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.94043 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.94043 0.00000 0.00000
|
||
|
14 8PZ -0.94043 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.01351 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.01351 0.00000 0.00000
|
||
|
17 9PZ -0.01351 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.26524 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 0.96393 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.99976
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00213 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 0.00775 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00803
|
||
|
16 17 18 19 20
|
||
|
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
|
||
|
Eigenvalues -- 0.26540 0.26540 0.26540 2.83301 2.83301
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -1.55287 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -1.55287
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.22659 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22659
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.11258 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.11258
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.88028 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.88028
|
||
|
18 10D 0 0.00000 0.00000 0.96393 0.00000 0.00000
|
||
|
19 10D+1 0.99976 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.99976 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.26524 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00775 0.00000 0.00000
|
||
|
24 11D+1 0.00803 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00803 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00213 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(T1U)--V (A1G)--V (EG)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 2.83301 3.12403 6.33009 6.33009 6.33009
|
||
|
1 1 Na 1S 0.00000 0.03106 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -3.67038 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.55759 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.32899 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 3.84253 0.00000 0.00000 0.00000
|
||
|
6 6PX -1.55287 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 -0.22659 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 0.11258 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 1.88028 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 0.01229 -0.03152 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 -0.03152 -0.01229 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.03383
|
||
|
23 11D 0 0.00000 0.00000 -0.36339 0.93196 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 0.93196 0.36339 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.00030
|
||
|
26 27
|
||
|
(T2G)--V (T2G)--V
|
||
|
Eigenvalues -- 6.33009 6.33009
|
||
|
1 1 Na 1S 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000
|
||
|
19 10D+1 -0.03383 0.00000
|
||
|
20 10D-1 0.00000 -0.03383
|
||
|
21 10D+2 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000
|
||
|
24 11D+1 1.00030 0.00000
|
||
|
25 11D-1 0.00000 1.00030
|
||
|
26 11D+2 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06668
|
||
|
2 2S -0.27097 1.10066
|
||
|
3 3S 0.01938 -0.10674 0.38174
|
||
|
4 4S 0.01751 -0.08880 0.26525 0.18452
|
||
|
5 5S 0.00042 -0.00055 0.00128 0.00089 0.00000
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99667
|
||
|
7 6PY 0.00000 0.99667
|
||
|
8 6PZ 0.00000 0.00000 0.99667
|
||
|
9 7PX 0.00797 0.00000 0.00000 0.00006
|
||
|
10 7PY 0.00000 0.00797 0.00000 0.00000 0.00006
|
||
|
11 7PZ 0.00000 0.00000 0.00797 0.00000 0.00000
|
||
|
12 8PX -0.00189 0.00000 0.00000 -0.00002 0.00000
|
||
|
13 8PY 0.00000 -0.00189 0.00000 0.00000 -0.00002
|
||
|
14 8PZ 0.00000 0.00000 -0.00189 0.00000 0.00000
|
||
|
15 9PX 0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00059 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00006
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00002 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
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 1.06532
|
||
|
2 2S -0.26384 1.06334
|
||
|
3 3S -0.00344 0.01259 0.00015
|
||
|
4 4S 0.00164 -0.00583 -0.00007 0.00003
|
||
|
5 5S 0.00034 -0.00015 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99667
|
||
|
7 6PY 0.00000 0.99667
|
||
|
8 6PZ 0.00000 0.00000 0.99667
|
||
|
9 7PX 0.00797 0.00000 0.00000 0.00006
|
||
|
10 7PY 0.00000 0.00797 0.00000 0.00000 0.00006
|
||
|
11 7PZ 0.00000 0.00000 0.00797 0.00000 0.00000
|
||
|
12 8PX -0.00189 0.00000 0.00000 -0.00002 0.00000
|
||
|
13 8PY 0.00000 -0.00189 0.00000 0.00000 -0.00002
|
||
|
14 8PZ 0.00000 0.00000 -0.00189 0.00000 0.00000
|
||
|
15 9PX 0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00059 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00006
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00002 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
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Na 1S 2.13200
|
||
|
2 2S -0.13262 2.16400
|
||
|
3 3S 0.00005 -0.01570 0.38189
|
||
|
4 4S 0.00038 -0.01604 0.23273 0.18455
|
||
|
5 5S 0.00017 -0.00068 0.00029 0.00019 0.00000
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.99334
|
||
|
7 6PY 0.00000 1.99334
|
||
|
8 6PZ 0.00000 0.00000 1.99334
|
||
|
9 7PX 0.00246 0.00000 0.00000 0.00013
|
||
|
10 7PY 0.00000 0.00246 0.00000 0.00000 0.00013
|
||
|
11 7PZ 0.00000 0.00000 0.00246 0.00000 0.00000
|
||
|
12 8PX -0.00017 0.00000 0.00000 -0.00002 0.00000
|
||
|
13 8PY 0.00000 -0.00017 0.00000 0.00000 -0.00002
|
||
|
14 8PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
||
|
15 9PX 0.00099 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00099 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00099 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
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00013
|
||
|
12 8PX 0.00000 0.00001
|
||
|
13 8PY 0.00000 0.00000 0.00001
|
||
|
14 8PZ -0.00002 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00000
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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
|
||
|
26 27
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Na 1S 1.99999 1.00000 0.99999 0.00000
|
||
|
2 2S 1.99896 1.00008 0.99888 0.00120
|
||
|
3 3S 0.59926 0.59708 0.00218 0.59491
|
||
|
4 4S 0.40181 0.40280 -0.00098 0.40378
|
||
|
5 5S -0.00003 0.00004 -0.00007 0.00011
|
||
|
6 6PX 1.99662 0.99831 0.99831 0.00000
|
||
|
7 6PY 1.99662 0.99831 0.99831 0.00000
|
||
|
8 6PZ 1.99662 0.99831 0.99831 0.00000
|
||
|
9 7PX 0.00257 0.00129 0.00129 0.00000
|
||
|
10 7PY 0.00257 0.00129 0.00129 0.00000
|
||
|
11 7PZ 0.00257 0.00129 0.00129 0.00000
|
||
|
12 8PX -0.00018 -0.00009 -0.00009 0.00000
|
||
|
13 8PY -0.00018 -0.00009 -0.00009 0.00000
|
||
|
14 8PZ -0.00018 -0.00009 -0.00009 0.00000
|
||
|
15 9PX 0.00099 0.00050 0.00050 0.00000
|
||
|
16 9PY 0.00099 0.00050 0.00050 0.00000
|
||
|
17 9PZ 0.00099 0.00050 0.00050 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 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 0.00000 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
|
||
|
Condensed to atoms (all electrons):
|
||
|
1
|
||
|
1 Na 11.000000
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1
|
||
|
1 Na 1.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Na 0.000000 1.000000
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Na 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 27.1142
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -12.1565 YY= -12.1565 ZZ= -12.1565
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -56.7296 YYYY= -56.7296 ZZZZ= -56.7296 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -18.9099 XXZZ= -18.9099 YYZZ= -18.9099
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-3.896903667814D+02 KE= 1.618312138313D+02
|
||
|
Symmetry AG KE= 1.265084372587D+02
|
||
|
Symmetry B1G KE= 6.982739395505D-61
|
||
|
Symmetry B2G KE= 5.897032461475D-61
|
||
|
Symmetry B3G KE= 6.602173857004D-61
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 1.177425885754D+01
|
||
|
Symmetry B2U KE= 1.177425885754D+01
|
||
|
Symmetry B3U KE= 1.177425885754D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -40.481735 56.274328
|
||
|
2 (A1G)--O -2.801185 6.844319
|
||
|
3 (T1U)--O -1.519829 5.887129
|
||
|
4 (T1U)--O -1.519829 5.887129
|
||
|
5 (T1U)--O -1.519829 5.887129
|
||
|
6 (A1G)--O -0.182085 0.271144
|
||
|
7 (T1U)--V 0.023744 0.069040
|
||
|
8 (T1U)--V 0.023744 0.069040
|
||
|
9 (T1U)--V 0.023744 0.069040
|
||
|
10 (A1G)--V 0.095885 0.305284
|
||
|
11 (T1U)--V 0.145949 0.380461
|
||
|
12 (T1U)--V 0.145949 0.380461
|
||
|
13 (T1U)--V 0.145949 0.380461
|
||
|
14 (EG)--V 0.265401 0.341326
|
||
|
15 (T2G)--V 0.265401 0.341326
|
||
|
16 (T2G)--V 0.265401 0.341326
|
||
|
17 (T2G)--V 0.265401 0.341326
|
||
|
18 (EG)--V 0.265401 0.341326
|
||
|
19 (T1U)--V 2.833006 9.512346
|
||
|
20 (T1U)--V 2.833006 9.512346
|
||
|
21 (T1U)--V 2.833006 9.512346
|
||
|
22 (A1G)--V 3.124034 9.121772
|
||
|
23 (EG)--V 6.330085 10.326945
|
||
|
24 (EG)--V 6.330085 10.326945
|
||
|
25 (T2G)--V 6.330085 10.326945
|
||
|
26 (T2G)--V 6.330085 10.326945
|
||
|
27 (T2G)--V 6.330085 10.326945
|
||
|
Total kinetic energy from orbitals= 1.621023577726D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Na(23) 0.51968 614.79786 219.37516 205.07449
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Na(23) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Apr 9 11:13:26 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Gen\Na1(2)\LOOS\09-Apr-2019\0\\
|
||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,2\Na\
|
||
|
\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530309\MP2=-162.0389664
|
||
|
\MP3=-162.0425\PUHF=-161.8530309\PMP2-0=-162.0389664\MP4SDQ=-162.04323
|
||
|
85\CCSD=-162.0432497\CCSD(T)=-162.0437134\RMSD=7.082e-09\PG=OH [O(Na1)
|
||
|
]\\@
|
||
|
|
||
|
|
||
|
Change starts when someone sees the next step.
|
||
|
-- William Drayton
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 7.8 seconds.
|
||
|
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Apr 9 11:13:26 2019.
|