1641 lines
94 KiB
Plaintext
1641 lines
94 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Li2.inp
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Output=Li2.out
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AtFile(1): Li.gbs
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8809.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8810.
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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 11:26:46 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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Li
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Li 1 R
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Variables:
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R 2.72128
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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= 7 7
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AtmWgt= 7.0160045 7.0160045
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NucSpn= 3 3
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 -4.0100000
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NMagM= 3.2564240 3.2564240
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AtZNuc= 3.0000000 3.0000000
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Leave Link 101 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.000000
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2 3 0 0.000000 0.000000 2.721280
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---------------------------------------------------------------------
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Stoichiometry Li2
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Framework group D*H[C*(Li.Li)]
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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 3 0 0.000000 0.000000 1.360640
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2 3 0 0.000000 0.000000 -1.360640
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
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Leave Link 202 at Tue Apr 9 11:26:46 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 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
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Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
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Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
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Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
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Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
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Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
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Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
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Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
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S 8 1.00
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Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
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Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
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Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
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Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
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Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
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Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
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Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
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Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
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S 1 1.00
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Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
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S 1 1.00
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Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
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P 3 1.00
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Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
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Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
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Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
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P 1 1.00
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Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
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P 1 1.00
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Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
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D 1 1.00
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Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
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****
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 48 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
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0.2805000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.571236842617
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0.9060000000D+00 0.1000000000D+01
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Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 2.571236842617
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617
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0.2403000000D-01 0.1000000000D+01
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Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 2.571236842617
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0.3242000000D+01 0.1000000000D+01
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Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 2.571236842617
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0.1239000000D+00 0.1000000000D+01
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Atom Li2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 -2.571236842617
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0.1469000000D+04 0.7665304626D-03
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0.2205000000D+03 0.5896079782D-02
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0.5026000000D+02 0.2969223791D-01
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0.1424000000D+02 0.1092653906D+00
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0.4581000000D+01 0.2830626900D+00
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0.1580000000D+01 0.4538602439D+00
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0.5640000000D+00 0.2765436939D+00
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Atom Li2 Shell 10 S 6 bf 20 - 20 0.000000000000 0.000000000000 -2.571236842617
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0.5026000000D+02 -0.7695385461D-04
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0.1424000000D+02 -0.1087444359D-02
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0.4581000000D+01 -0.8649382003D-02
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0.1580000000D+01 -0.4703338032D-01
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0.5640000000D+00 -0.1754143293D+00
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0.7345000000D-01 0.1083711467D+01
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Atom Li2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 -2.571236842617
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0.2805000000D-01 0.1000000000D+01
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Atom Li2 Shell 12 S 1 bf 22 - 22 0.000000000000 0.000000000000 -2.571236842617
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0.9060000000D+00 0.1000000000D+01
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Atom Li2 Shell 13 P 3 bf 23 - 25 0.000000000000 0.000000000000 -2.571236842617
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0.1534000000D+01 0.3800398103D-01
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0.2749000000D+00 0.2320321186D+00
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0.7362000000D-01 0.8346314085D+00
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Atom Li2 Shell 14 P 1 bf 26 - 28 0.000000000000 0.000000000000 -2.571236842617
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0.2403000000D-01 0.1000000000D+01
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Atom Li2 Shell 15 P 1 bf 29 - 31 0.000000000000 0.000000000000 -2.571236842617
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0.3242000000D+01 0.1000000000D+01
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Atom Li2 Shell 16 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.571236842617
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0.1239000000D+00 0.1000000000D+01
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There are 10 symmetry adapted cartesian basis functions of AG symmetry.
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There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 4 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 1 symmetry adapted cartesian basis functions of AU symmetry.
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There are 10 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 1 symmetry adapted basis functions of B1G symmetry.
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There are 4 symmetry adapted basis functions of B2G symmetry.
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There are 4 symmetry adapted basis functions of B3G symmetry.
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There are 1 symmetry adapted basis functions of AU symmetry.
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There are 9 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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36 basis functions, 72 primitive gaussians, 38 cartesian basis functions
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3 alpha electrons 3 beta electrons
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nuclear repulsion energy 1.7501304918 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 11:26:46 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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One-electron integral symmetry used in STVInt
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NBasis= 36 RedAO= T EigKep= 6.18D-03 NBF= 9 1 4 4 1 9 4 4
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NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
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Leave Link 302 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Apr 9 11:26:46 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -14.8402699289356
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG)
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Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
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(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
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(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
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(SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
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(SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1086722.
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IVT= 23570 IEndB= 23570 NGot= 33554432 MDV= 33465865
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LenX= 33465865 LenY= 33463980
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -14.8566366882741
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DIIS: error= 2.52D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -14.8566366882741 IErMin= 1 ErrMin= 2.52D-02
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ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-02 BMatP= 1.24D-02
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IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.195 Goal= None Shift= 0.000
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GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=5.55D-03 MaxDP=4.15D-02 OVMax= 1.02D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -14.8627558385810 Delta-E= -0.006119150307 Rises=F Damp=T
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DIIS: error= 1.33D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -14.8627558385810 IErMin= 2 ErrMin= 1.33D-02
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ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-03 BMatP= 1.24D-02
|
|
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
|
|
Coeff-Com: -0.112D+01 0.212D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.975D+00 0.198D+01
|
|
Gap= 0.185 Goal= None Shift= 0.000
|
|
RMSDP=3.73D-03 MaxDP=3.10D-02 DE=-6.12D-03 OVMax= 3.01D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -14.8706409654069 Delta-E= -0.007885126826 Rises=F Damp=F
|
|
DIIS: error= 1.06D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -14.8706409654069 IErMin= 3 ErrMin= 1.06D-03
|
|
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.57D-03
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
|
|
Coeff-Com: 0.619D+00-0.117D+01 0.155D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.612D+00-0.116D+01 0.155D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=4.77D-04 MaxDP=5.44D-03 DE=-7.89D-03 OVMax= 1.51D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -14.8707370597044 Delta-E= -0.000096094297 Rises=F Damp=F
|
|
DIIS: error= 1.10D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -14.8707370597044 IErMin= 4 ErrMin= 1.10D-04
|
|
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 1.78D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
|
|
Coeff-Com: -0.130D+00 0.249D+00-0.390D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.130D+00 0.249D+00-0.389D+00 0.127D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=4.90D-05 MaxDP=3.92D-04 DE=-9.61D-05 OVMax= 1.86D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -14.8707388181280 Delta-E= -0.000001758424 Rises=F Damp=F
|
|
DIIS: error= 2.95D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -14.8707388181280 IErMin= 5 ErrMin= 2.95D-05
|
|
ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 2.05D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01
|
|
Coeff: 0.397D-01-0.760D-01 0.125D+00-0.604D+00 0.151D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=2.42D-05 MaxDP=2.68D-04 DE=-1.76D-06 OVMax= 6.55D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -14.8707389734822 Delta-E= -0.000000155354 Rises=F Damp=F
|
|
DIIS: error= 3.67D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -14.8707389734822 IErMin= 6 ErrMin= 3.67D-06
|
|
ErrMax= 3.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.26D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01
|
|
Coeff: -0.518D-02 0.995D-02-0.170D-01 0.791D-01-0.277D+00 0.121D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=2.82D-06 MaxDP=2.88D-05 DE=-1.55D-07 OVMax= 7.22D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -14.8707389751309 Delta-E= -0.000000001649 Rises=F Damp=F
|
|
DIIS: error= 5.13D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -14.8707389751309 IErMin= 7 ErrMin= 5.13D-07
|
|
ErrMax= 5.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.52D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00
|
|
Coeff-Com: 0.133D+01
|
|
Coeff: 0.875D-03-0.168D-02 0.315D-02-0.137D-01 0.601D-01-0.375D+00
|
|
Coeff: 0.133D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=2.92D-07 MaxDP=2.05D-06 DE=-1.65D-09 OVMax= 5.42D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -14.8707389751452 Delta-E= -0.000000000014 Rises=F Damp=F
|
|
DIIS: error= 4.49D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -14.8707389751452 IErMin= 8 ErrMin= 4.49D-08
|
|
ErrMax= 4.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-14 BMatP= 2.00D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02
|
|
Coeff-Com: -0.258D-01 0.103D+01
|
|
Coeff: 0.132D-03-0.252D-03 0.391D-03-0.189D-02 0.467D-02-0.665D-02
|
|
Coeff: -0.258D-01 0.103D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=2.65D-08 MaxDP=3.14D-07 DE=-1.42D-11 OVMax= 6.52D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 1.22D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -14.8707389751454 IErMin= 9 ErrMin= 1.22D-08
|
|
ErrMax= 1.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-15 BMatP= 2.63D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01
|
|
Coeff-Com: 0.548D-01-0.606D+00 0.156D+01
|
|
Coeff: 0.156D-04-0.302D-04 0.714D-04-0.218D-03 0.153D-02-0.136D-01
|
|
Coeff: 0.548D-01-0.606D+00 0.156D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=1.09D-08 MaxDP=1.14D-07 DE=-2.10D-13 OVMax= 2.35D-07
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -14.8707389751454 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 8.10D-10 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -14.8707389751454 IErMin=10 ErrMin= 8.10D-10
|
|
ErrMax= 8.10D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-18 BMatP= 2.00D-15
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03
|
|
Coeff-Com: -0.379D-02 0.548D-01-0.198D+00 0.115D+01
|
|
Coeff: -0.438D-06 0.871D-06-0.325D-05 0.365D-05-0.810D-04 0.948D-03
|
|
Coeff: -0.379D-02 0.548D-01-0.198D+00 0.115D+01
|
|
Gap= 0.188 Goal= None Shift= 0.000
|
|
RMSDP=6.40D-10 MaxDP=7.54D-09 DE=-5.33D-14 OVMax= 1.50D-08
|
|
|
|
SCF Done: E(ROHF) = -14.8707389751 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.64D-09 -V/T= 1.9991
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.488400934019D+01 PE=-3.794895048212D+01 EE= 6.444071674956D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 9 11:26:47 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= 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
|
|
Range of M.O.s used for correlation: 1 36
|
|
NBasis= 36 NAE= 3 NBE= 3 NFC= 0 NFV= 0
|
|
NROrb= 36 NOA= 3 NOB= 3 NVA= 33 NVB= 33
|
|
Singles contribution to E2= -0.1813374008D-19
|
|
Leave Link 801 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 3 LenV= 33358423
|
|
LASXX= 9129 LTotXX= 9129 LenRXX= 19551
|
|
LTotAB= 10422 MaxLAS= 45252 LenRXY= 0
|
|
NonZer= 28680 LenScr= 720896 LnRSAI= 45252
|
|
LnScr1= 720896 LExtra= 0 Total= 1506595
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 3 LenV= 33358423
|
|
LASXX= 9129 LTotXX= 9129 LenRXX= 17656
|
|
LTotAB= 8527 MaxLAS= 45252 LenRXY= 0
|
|
NonZer= 26785 LenScr= 720896 LnRSAI= 45252
|
|
LnScr1= 720896 LExtra= 0 Total= 1504700
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(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 = 0.4232406267D-04 E2= -0.2859002858D-03
|
|
alpha-beta T2 = 0.3651420301D-01 E2= -0.7726010397D-01
|
|
beta-beta T2 = 0.4232406267D-04 E2= -0.2859002858D-03
|
|
ANorm= 0.1018134987D+01
|
|
E2 = -0.7783190454D-01 EUMP2 = -0.14948570879683D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.14870738975D+02 E(PMP2)= -0.14948570880D+02
|
|
Leave Link 804 at Tue Apr 9 11:26:47 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1046801.
|
|
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= 666 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= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
MP4(R+Q)= 0.15257563D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.6059583D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0770016884
|
|
E3= -0.14418395D-01 EROMP3= -0.14962989275D+02
|
|
E4(SDQ)= -0.36549715D-02 ROMP4(SDQ)= -0.14966644246D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.76992737E-01 E(Corr)= -14.947731712
|
|
NORM(A)= 0.10168743D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 9.9474470D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0790863643
|
|
DE(Corr)= -0.91180804E-01 E(CORR)= -14.961919779 Delta=-1.42D-02
|
|
NORM(A)= 0.10186034D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 9.1219554D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0850776096
|
|
DE(Corr)= -0.91748748E-01 E(CORR)= -14.962487723 Delta=-5.68D-04
|
|
NORM(A)= 0.10268488D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 6.3104811D-02 conv= 1.00D-05.
|
|
RLE energy= -0.6383537341
|
|
DE(Corr)= -0.93802426E-01 E(CORR)= -14.964541401 Delta=-2.05D-03
|
|
NORM(A)= 0.48054675D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 5.5219951D+00 conv= 1.00D-05.
|
|
RLE energy= -0.0414970504
|
|
DE(Corr)= -0.68856733E-01 E(CORR)= -14.939595708 Delta= 2.49D-02
|
|
NORM(A)= 0.10094776D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.3997337D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0953166118
|
|
DE(Corr)= -0.79742795E-01 E(CORR)= -14.950481770 Delta=-1.09D-02
|
|
NORM(A)= 0.10409415D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.1008854D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0956504812
|
|
DE(Corr)= -0.96784561E-01 E(CORR)= -14.967523536 Delta=-1.70D-02
|
|
NORM(A)= 0.10422523D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.8436842D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0964845768
|
|
DE(Corr)= -0.96955990E-01 E(CORR)= -14.967694965 Delta=-1.71D-04
|
|
NORM(A)= 0.10454337D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.2443384D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0980034392
|
|
DE(Corr)= -0.97360403E-01 E(CORR)= -14.968099378 Delta=-4.04D-04
|
|
NORM(A)= 0.10516926D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.3143245D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0981623808
|
|
DE(Corr)= -0.98090374E-01 E(CORR)= -14.968829349 Delta=-7.30D-04
|
|
NORM(A)= 0.10523854D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.2224417D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0981706727
|
|
DE(Corr)= -0.98165141E-01 E(CORR)= -14.968904116 Delta=-7.48D-05
|
|
NORM(A)= 0.10524296D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 4.6688712D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0981688067
|
|
DE(Corr)= -0.98169522E-01 E(CORR)= -14.968908497 Delta=-4.38D-06
|
|
NORM(A)= 0.10524222D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 1.8792414D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0981685041
|
|
DE(Corr)= -0.98168675E-01 E(CORR)= -14.968907650 Delta= 8.48D-07
|
|
NORM(A)= 0.10524209D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 7.8066988D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0981685118
|
|
DE(Corr)= -0.98168526E-01 E(CORR)= -14.968907501 Delta= 1.49D-07
|
|
NORM(A)= 0.10524207D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 9 NAA= 3 NBB= 3.
|
|
Norm of the A-vectors is 2.2881793D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0981685244
|
|
DE(Corr)= -0.98168519E-01 E(CORR)= -14.968907494 Delta= 6.90D-09
|
|
NORM(A)= 0.10524207D+01
|
|
CI/CC converged in 15 iterations to DelEn= 6.90D-09 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 3 3 5 5 -0.116665D+00
|
|
ABAB 3 3 6 6 -0.116665D+00
|
|
Largest amplitude= 1.17D-01
|
|
Time for triples= 3.56 seconds.
|
|
T4(CCSD)= -0.27779931D-03
|
|
T5(CCSD)= 0.14907703D-05
|
|
CCSD(T)= -0.14969183803D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 6.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SGG) (SGU) (SGG)
|
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
|
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
|
|
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
|
(SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG)
|
|
(SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -2.45398 -2.45371 -0.18071
|
|
Alpha virt. eigenvalues -- 0.00714 0.03154 0.03154 0.04359 0.06625
|
|
Alpha virt. eigenvalues -- 0.06625 0.07921 0.13113 0.16215 0.16215
|
|
Alpha virt. eigenvalues -- 0.16278 0.21400 0.21400 0.21412 0.30955
|
|
Alpha virt. eigenvalues -- 0.34328 0.34328 0.37002 0.37002 0.42038
|
|
Alpha virt. eigenvalues -- 0.42038 0.46696 0.54180 0.54180 0.75363
|
|
Alpha virt. eigenvalues -- 4.05858 4.14248 5.58322 5.58322 5.59405
|
|
Alpha virt. eigenvalues -- 5.63362 5.63362 6.00626
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
|
|
Eigenvalues -- -2.45398 -2.45371 -0.18071 0.00714 0.03154
|
|
1 1 Li 1S 0.70639 0.70650 -0.11708 -0.06136 0.00000
|
|
2 2S 0.00656 0.00384 0.25732 0.16639 0.00000
|
|
3 3S -0.00257 -0.01607 0.29464 -0.73730 0.00000
|
|
4 4S 0.00009 0.00009 -0.01932 -0.00684 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.11546
|
|
7 5PZ 0.00124 0.00652 -0.10488 0.10329 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.46553
|
|
10 6PZ -0.00069 0.00417 -0.00815 0.84942 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
13 7PZ 0.00102 0.00084 -0.00157 0.00048 0.00000
|
|
14 8D 0 0.00030 -0.00242 0.01067 -0.00367 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00362
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.70639 -0.70650 -0.11708 0.06136 0.00000
|
|
20 2S 0.00656 -0.00384 0.25732 -0.16639 0.00000
|
|
21 3S -0.00257 0.01607 0.29464 0.73730 0.00000
|
|
22 4S 0.00009 -0.00009 -0.01932 0.00684 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.11546
|
|
25 5PZ -0.00124 0.00652 0.10488 0.10329 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.46553
|
|
28 6PZ 0.00069 0.00417 0.00815 0.84942 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
31 7PZ -0.00102 0.00084 0.00157 0.00048 0.00000
|
|
32 8D 0 0.00030 0.00242 0.01067 0.00367 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00362
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 0.03154 0.04359 0.06625 0.06625 0.07921
|
|
1 1 Li 1S 0.00000 0.01716 0.00000 0.00000 -0.07425
|
|
2 2S 0.00000 -0.15979 0.00000 0.00000 -0.28079
|
|
3 3S 0.00000 0.55574 0.00000 0.00000 6.09650
|
|
4 4S 0.00000 -0.01227 0.00000 0.00000 -0.07882
|
|
5 5PX 0.11546 0.00000 0.00000 0.01379 0.00000
|
|
6 5PY 0.00000 0.00000 0.01379 0.00000 0.00000
|
|
7 5PZ 0.00000 0.11139 0.00000 0.00000 0.10437
|
|
8 6PX 0.46553 0.00000 0.00000 1.33923 0.00000
|
|
9 6PY 0.00000 0.00000 1.33923 0.00000 0.00000
|
|
10 6PZ 0.00000 0.79860 0.00000 0.00000 -2.83004
|
|
11 7PX 0.00202 0.00000 0.00000 0.00207 0.00000
|
|
12 7PY 0.00000 0.00000 0.00207 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00272 0.00000 0.00000 0.00041
|
|
14 8D 0 0.00000 -0.00022 0.00000 0.00000 0.03561
|
|
15 8D+1 0.00362 0.00000 0.00000 0.00603 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.01716 0.00000 0.00000 0.07425
|
|
20 2S 0.00000 -0.15979 0.00000 0.00000 0.28079
|
|
21 3S 0.00000 0.55574 0.00000 0.00000 -6.09650
|
|
22 4S 0.00000 -0.01227 0.00000 0.00000 0.07882
|
|
23 5PX 0.11546 0.00000 0.00000 -0.01379 0.00000
|
|
24 5PY 0.00000 0.00000 -0.01379 0.00000 0.00000
|
|
25 5PZ 0.00000 -0.11139 0.00000 0.00000 0.10437
|
|
26 6PX 0.46553 0.00000 0.00000 -1.33923 0.00000
|
|
27 6PY 0.00000 0.00000 -1.33923 0.00000 0.00000
|
|
28 6PZ 0.00000 -0.79860 0.00000 0.00000 -2.83004
|
|
29 7PX 0.00202 0.00000 0.00000 -0.00207 0.00000
|
|
30 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
|
|
31 7PZ 0.00000 -0.00272 0.00000 0.00000 0.00041
|
|
32 8D 0 0.00000 -0.00022 0.00000 0.00000 -0.03561
|
|
33 8D+1 -0.00362 0.00000 0.00000 0.00603 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00603 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- 0.13113 0.16215 0.16215 0.16278 0.21400
|
|
1 1 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000
|
|
2 2S 1.05128 0.00000 0.00000 0.83304 0.00000
|
|
3 3S -0.75526 0.00000 0.00000 -0.74050 0.00000
|
|
4 4S 0.11308 0.00000 0.00000 0.08241 0.00000
|
|
5 5PX 0.00000 0.00000 0.81900 0.00000 0.00000
|
|
6 5PY 0.00000 0.81900 0.00000 0.00000 -0.95234
|
|
7 5PZ -0.34260 0.00000 0.00000 0.71539 0.00000
|
|
8 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000
|
|
9 6PY 0.00000 -0.55461 0.00000 0.00000 0.96170
|
|
10 6PZ 0.80812 0.00000 0.00000 -0.56988 0.00000
|
|
11 7PX 0.00000 0.00000 -0.00333 0.00000 0.00000
|
|
12 7PY 0.00000 -0.00333 0.00000 0.00000 0.00382
|
|
13 7PZ 0.00064 0.00000 0.00000 -0.00212 0.00000
|
|
14 8D 0 -0.04790 0.00000 0.00000 0.05092 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.01266 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01266 0.00000 0.00000 -0.15674
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S -0.05721 0.00000 0.00000 -0.05360 0.00000
|
|
20 2S 1.05128 0.00000 0.00000 0.83304 0.00000
|
|
21 3S -0.75526 0.00000 0.00000 -0.74050 0.00000
|
|
22 4S 0.11308 0.00000 0.00000 0.08241 0.00000
|
|
23 5PX 0.00000 0.00000 0.81900 0.00000 0.00000
|
|
24 5PY 0.00000 0.81900 0.00000 0.00000 0.95234
|
|
25 5PZ 0.34260 0.00000 0.00000 -0.71539 0.00000
|
|
26 6PX 0.00000 0.00000 -0.55461 0.00000 0.00000
|
|
27 6PY 0.00000 -0.55461 0.00000 0.00000 -0.96170
|
|
28 6PZ -0.80812 0.00000 0.00000 0.56988 0.00000
|
|
29 7PX 0.00000 0.00000 -0.00333 0.00000 0.00000
|
|
30 7PY 0.00000 -0.00333 0.00000 0.00000 -0.00382
|
|
31 7PZ -0.00064 0.00000 0.00000 0.00212 0.00000
|
|
32 8D 0 -0.04790 0.00000 0.00000 0.05092 0.00000
|
|
33 8D+1 0.00000 0.00000 0.01266 0.00000 0.00000
|
|
34 8D-1 0.00000 0.01266 0.00000 0.00000 -0.15674
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 0.21400 0.21412 0.30955 0.34328 0.34328
|
|
1 1 Li 1S 0.00000 0.06367 0.07678 0.00000 0.00000
|
|
2 2S 0.00000 -1.81514 -0.98750 0.00000 0.00000
|
|
3 3S 0.00000 6.85003 3.22725 0.00000 0.00000
|
|
4 4S 0.00000 -0.20940 -0.10107 0.00000 0.00000
|
|
5 5PX -0.95234 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.51283 0.44124 0.00000 0.00000
|
|
8 6PX 0.96170 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -2.08118 -1.26373 0.00000 0.00000
|
|
11 7PX 0.00382 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00236 0.00152 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.12124 0.50814 0.00000 0.00000
|
|
15 8D+1 -0.15674 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.64703
|
|
18 8D-2 0.00000 0.00000 0.00000 0.64703 0.00000
|
|
19 2 Li 1S 0.00000 -0.06367 -0.07678 0.00000 0.00000
|
|
20 2S 0.00000 1.81514 0.98750 0.00000 0.00000
|
|
21 3S 0.00000 -6.85003 -3.22725 0.00000 0.00000
|
|
22 4S 0.00000 0.20940 0.10107 0.00000 0.00000
|
|
23 5PX 0.95234 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 -0.51283 0.44124 0.00000 0.00000
|
|
26 6PX -0.96170 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 -2.08118 -1.26373 0.00000 0.00000
|
|
29 7PX -0.00382 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00236 0.00152 0.00000 0.00000
|
|
32 8D 0 0.00000 0.12124 -0.50814 0.00000 0.00000
|
|
33 8D+1 -0.15674 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.64703
|
|
36 8D-2 0.00000 0.00000 0.00000 0.64703 0.00000
|
|
21 22 23 24 25
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 0.37002 0.37002 0.42038 0.42038 0.46696
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.03198
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.58984
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.31357
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.08543
|
|
5 5PX 0.00000 0.23848 0.00000 0.00000 0.00000
|
|
6 5PY 0.23848 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.10554
|
|
8 6PX 0.00000 -0.08708 0.00000 0.00000 0.00000
|
|
9 6PY -0.08708 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.40683
|
|
11 7PX 0.00000 -0.00230 0.00000 0.00000 0.00000
|
|
12 7PY -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00778
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.80333
|
|
15 8D+1 0.00000 0.61248 0.00000 0.00000 0.00000
|
|
16 8D-1 0.61248 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.78778 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.78778 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.03198
|
|
20 2S 0.00000 0.00000 0.00000 0.00000 -0.58984
|
|
21 3S 0.00000 0.00000 0.00000 0.00000 0.31357
|
|
22 4S 0.00000 0.00000 0.00000 0.00000 -0.08543
|
|
23 5PX 0.00000 0.23848 0.00000 0.00000 0.00000
|
|
24 5PY 0.23848 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 -0.10554
|
|
26 6PX 0.00000 -0.08708 0.00000 0.00000 0.00000
|
|
27 6PY -0.08708 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.40683
|
|
29 7PX 0.00000 -0.00230 0.00000 0.00000 0.00000
|
|
30 7PY -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00778
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.80333
|
|
33 8D+1 0.00000 -0.61248 0.00000 0.00000 0.00000
|
|
34 8D-1 -0.61248 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 -0.78778 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 -0.78778 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 0.54180 0.54180 0.75363 4.05858 4.14248
|
|
1 1 Li 1S 0.00000 0.00000 0.03489 -1.61816 -1.62843
|
|
2 2S 0.00000 0.00000 -2.55708 -0.26238 -0.76972
|
|
3 3S 0.00000 0.00000 -1.33516 0.13438 0.88954
|
|
4 4S 0.00000 0.00000 -0.31711 1.78830 1.74079
|
|
5 5PX -0.66610 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.66610 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 2.90362 -0.01758 0.33105
|
|
8 6PX -0.10008 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.10008 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.32334 0.00054 -0.28077
|
|
11 7PX 0.00312 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00312 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.02068 0.00478 0.05121
|
|
14 8D 0 0.00000 0.00000 -1.46443 -0.02129 -0.13866
|
|
15 8D+1 1.15995 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 1.15995 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 -0.03489 -1.61816 1.62843
|
|
20 2S 0.00000 0.00000 2.55708 -0.26238 0.76972
|
|
21 3S 0.00000 0.00000 1.33516 0.13438 -0.88954
|
|
22 4S 0.00000 0.00000 0.31711 1.78830 -1.74079
|
|
23 5PX 0.66610 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.66610 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 2.90362 0.01758 0.33105
|
|
26 6PX 0.10008 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.10008 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.32334 -0.00054 -0.28077
|
|
29 7PX -0.00312 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 -0.00312 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.02068 -0.00478 0.05121
|
|
32 8D 0 0.00000 0.00000 1.46443 -0.02129 0.13866
|
|
33 8D+1 1.15995 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 1.15995 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V
|
|
Eigenvalues -- 5.58322 5.58322 5.59405 5.63362 5.63362
|
|
1 1 Li 1S 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03865 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.03879 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01860 0.00000 0.00000
|
|
5 5PX -0.11558 0.00000 0.00000 0.00000 -0.19531
|
|
6 5PY 0.00000 -0.11558 0.00000 -0.19531 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.10837 0.00000 0.00000
|
|
8 6PX 0.05679 0.00000 0.00000 0.00000 0.11026
|
|
9 6PY 0.00000 0.05679 0.00000 0.11026 0.00000
|
|
10 6PZ 0.00000 0.00000 0.07051 0.00000 0.00000
|
|
11 7PX 0.71402 0.00000 0.00000 0.00000 0.71795
|
|
12 7PY 0.00000 0.71402 0.00000 0.71795 0.00000
|
|
13 7PZ 0.00000 0.00000 0.71420 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.01505 0.00000 0.00000
|
|
15 8D+1 -0.01449 0.00000 0.00000 0.00000 0.07467
|
|
16 8D-1 0.00000 -0.01449 0.00000 0.07467 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
20 2S 0.00000 0.00000 -0.03865 0.00000 0.00000
|
|
21 3S 0.00000 0.00000 0.03879 0.00000 0.00000
|
|
22 4S 0.00000 0.00000 -0.01860 0.00000 0.00000
|
|
23 5PX -0.11558 0.00000 0.00000 0.00000 0.19531
|
|
24 5PY 0.00000 -0.11558 0.00000 0.19531 0.00000
|
|
25 5PZ 0.00000 0.00000 0.10837 0.00000 0.00000
|
|
26 6PX 0.05679 0.00000 0.00000 0.00000 -0.11026
|
|
27 6PY 0.00000 0.05679 0.00000 -0.11026 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.07051 0.00000 0.00000
|
|
29 7PX 0.71402 0.00000 0.00000 0.00000 -0.71795
|
|
30 7PY 0.00000 0.71402 0.00000 -0.71795 0.00000
|
|
31 7PZ 0.00000 0.00000 -0.71420 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.01505 0.00000 0.00000
|
|
33 8D+1 0.01449 0.00000 0.00000 0.00000 0.07467
|
|
34 8D-1 0.00000 0.01449 0.00000 0.07467 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
(SGU)--V
|
|
Eigenvalues -- 6.00626
|
|
1 1 Li 1S -0.17284
|
|
2 2S -0.79410
|
|
3 3S -0.43388
|
|
4 4S 0.10669
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ 0.99072
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ 0.07263
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ -0.74799
|
|
14 8D 0 -0.39764
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 2 Li 1S 0.17284
|
|
20 2S 0.79410
|
|
21 3S 0.43388
|
|
22 4S -0.10669
|
|
23 5PX 0.00000
|
|
24 5PY 0.00000
|
|
25 5PZ 0.99072
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000
|
|
28 6PZ 0.07263
|
|
29 7PX 0.00000
|
|
30 7PY 0.00000
|
|
31 7PZ -0.74799
|
|
32 8D 0 0.39764
|
|
33 8D+1 0.00000
|
|
34 8D-1 0.00000
|
|
35 8D+2 0.00000
|
|
36 8D-2 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01184
|
|
2 2S -0.02278 0.06627
|
|
3 3S -0.04767 0.07574 0.08708
|
|
4 4S 0.00239 -0.00497 -0.00570 0.00037
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01776 -0.02695 -0.03101 0.00203 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00341 -0.00209 -0.00247 0.00016 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00150 -0.00039 -0.00048 0.00003 0.00000
|
|
14 8D 0 -0.00275 0.00274 0.00318 -0.00021 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.01356 -0.02820 -0.02496 0.00226 0.00000
|
|
20 2S -0.02820 0.06624 0.07586 -0.00497 0.00000
|
|
21 3S -0.02496 0.07586 0.08656 -0.00569 0.00000
|
|
22 4S 0.00226 -0.00497 -0.00569 0.00037 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00855 0.02700 0.03080 -0.00203 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00248 0.00212 0.00233 -0.00016 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00031 0.00040 0.00045 -0.00003 0.00000
|
|
32 8D 0 0.00067 0.00276 0.00311 -0.00021 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.01104
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00088 0.00000 0.00000 0.00008
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00017 0.00000 0.00000 0.00002
|
|
14 8D 0 0.00000 -0.00113 0.00000 0.00000 -0.00010
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00855 0.00000 0.00000 -0.00248
|
|
20 2S 0.00000 -0.02700 0.00000 0.00000 -0.00212
|
|
21 3S 0.00000 -0.03080 0.00000 0.00000 -0.00233
|
|
22 4S 0.00000 0.00203 0.00000 0.00000 0.00016
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 -0.01096 0.00000 0.00000 -0.00083
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 -0.00083 0.00000 0.00000 -0.00005
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 -0.00016 0.00000 0.00000 -0.00001
|
|
32 8D 0 0.00000 -0.00110 0.00000 0.00000 -0.00008
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00002 0.00012
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00031 0.00067 0.00000
|
|
20 2S 0.00000 0.00000 -0.00040 0.00276 0.00000
|
|
21 3S 0.00000 0.00000 -0.00045 0.00311 0.00000
|
|
22 4S 0.00000 0.00000 0.00003 -0.00021 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00016 0.00110 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.00001 0.00008 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00000 1.01184
|
|
20 2S 0.00000 0.00000 0.00000 -0.02278 0.06627
|
|
21 3S 0.00000 0.00000 0.00000 -0.04767 0.07574
|
|
22 4S 0.00000 0.00000 0.00000 0.00239 -0.00497
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 -0.01776 0.02695
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00341 0.00209
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00150 0.00039
|
|
32 8D 0 0.00000 0.00000 0.00000 -0.00275 0.00274
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.08708
|
|
22 4S -0.00570 0.00037
|
|
23 5PX 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.03101 -0.00203 0.00000 0.00000 0.01104
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00247 -0.00016 0.00000 0.00000 0.00088
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00048 -0.00003 0.00000 0.00000 0.00017
|
|
32 8D 0 0.00318 -0.00021 0.00000 0.00000 0.00113
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00008
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.00000
|
|
32 8D 0 0.00002 0.00012
|
|
33 8D+1 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.01184
|
|
2 2S -0.02278 0.06627
|
|
3 3S -0.04767 0.07574 0.08708
|
|
4 4S 0.00239 -0.00497 -0.00570 0.00037
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.01776 -0.02695 -0.03101 0.00203 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00341 -0.00209 -0.00247 0.00016 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00150 -0.00039 -0.00048 0.00003 0.00000
|
|
14 8D 0 -0.00275 0.00274 0.00318 -0.00021 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.01356 -0.02820 -0.02496 0.00226 0.00000
|
|
20 2S -0.02820 0.06624 0.07586 -0.00497 0.00000
|
|
21 3S -0.02496 0.07586 0.08656 -0.00569 0.00000
|
|
22 4S 0.00226 -0.00497 -0.00569 0.00037 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00855 0.02700 0.03080 -0.00203 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00248 0.00212 0.00233 -0.00016 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ -0.00031 0.00040 0.00045 -0.00003 0.00000
|
|
32 8D 0 0.00067 0.00276 0.00311 -0.00021 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.01104
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00088 0.00000 0.00000 0.00008
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00017 0.00000 0.00000 0.00002
|
|
14 8D 0 0.00000 -0.00113 0.00000 0.00000 -0.00010
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00855 0.00000 0.00000 -0.00248
|
|
20 2S 0.00000 -0.02700 0.00000 0.00000 -0.00212
|
|
21 3S 0.00000 -0.03080 0.00000 0.00000 -0.00233
|
|
22 4S 0.00000 0.00203 0.00000 0.00000 0.00016
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 -0.01096 0.00000 0.00000 -0.00083
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 -0.00083 0.00000 0.00000 -0.00005
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 -0.00016 0.00000 0.00000 -0.00001
|
|
32 8D 0 0.00000 -0.00110 0.00000 0.00000 -0.00008
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.00002 0.00012
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00031 0.00067 0.00000
|
|
20 2S 0.00000 0.00000 -0.00040 0.00276 0.00000
|
|
21 3S 0.00000 0.00000 -0.00045 0.00311 0.00000
|
|
22 4S 0.00000 0.00000 0.00003 -0.00021 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 -0.00016 0.00110 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 -0.00001 0.00008 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
32 8D 0 0.00000 0.00000 -0.00001 0.00011 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00000 1.01184
|
|
20 2S 0.00000 0.00000 0.00000 -0.02278 0.06627
|
|
21 3S 0.00000 0.00000 0.00000 -0.04767 0.07574
|
|
22 4S 0.00000 0.00000 0.00000 0.00239 -0.00497
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 -0.01776 0.02695
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00341 0.00209
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 -0.00150 0.00039
|
|
32 8D 0 0.00000 0.00000 0.00000 -0.00275 0.00274
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.08708
|
|
22 4S -0.00570 0.00037
|
|
23 5PX 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.03101 -0.00203 0.00000 0.00000 0.01104
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00247 -0.00016 0.00000 0.00000 0.00088
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00048 -0.00003 0.00000 0.00000 0.00017
|
|
32 8D 0 0.00318 -0.00021 0.00000 0.00000 0.00113
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00008
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.00000
|
|
32 8D 0 0.00002 0.00012
|
|
33 8D+1 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 2.02368
|
|
2 2S -0.00594 0.13254
|
|
3 3S -0.01506 0.13045 0.17415
|
|
4 4S 0.00437 -0.00195 -0.00227 0.00075
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 -0.00307 -0.00384 0.00000 0.00000
|
|
20 2S -0.00307 0.05370 0.07717 -0.00068 0.00000
|
|
21 3S -0.00384 0.07717 0.11947 -0.00111 0.00000
|
|
22 4S 0.00000 -0.00068 -0.00111 0.00000 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ -0.00188 0.02617 0.02119 -0.00056 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00059 0.00256 0.00283 -0.00005 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
32 8D 0 0.00018 0.00150 0.00060 -0.00007 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000 0.02209
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00110 0.00000 0.00000 0.00017
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 -0.00188 0.00000 0.00000 0.00059
|
|
20 2S 0.00000 0.02617 0.00000 0.00000 0.00256
|
|
21 3S 0.00000 0.02119 0.00000 0.00000 0.00283
|
|
22 4S 0.00000 -0.00056 0.00000 0.00000 -0.00005
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00801 0.00000 0.00000 -0.00002
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 -0.00002 0.00000 0.00000 -0.00003
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00034 0.00000 0.00000 -0.00001
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00001
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00024
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
20 2S 0.00000 0.00000 0.00001 0.00150 0.00000
|
|
21 3S 0.00000 0.00000 0.00001 0.00060 0.00000
|
|
22 4S 0.00000 0.00000 0.00000 -0.00007 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00001 0.00034 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 0.00000 0.00000 0.00000 2.02368
|
|
20 2S 0.00000 0.00000 0.00000 -0.00594 0.13254
|
|
21 3S 0.00000 0.00000 0.00000 -0.01506 0.13045
|
|
22 4S 0.00000 0.00000 0.00000 0.00437 -0.00195
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 3S 0.17415
|
|
22 4S -0.00227 0.00075
|
|
23 5PX 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.00000 0.00000 0.00000 0.00000 0.02209
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00000 0.00000 0.00110
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 6PX 0.00000
|
|
27 6PY 0.00000 0.00000
|
|
28 6PZ 0.00000 0.00000 0.00017
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 7PZ 0.00001
|
|
32 8D 0 0.00000 0.00024
|
|
33 8D+1 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36
|
|
36 8D-2 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.99903 0.99952 0.99952 0.00000
|
|
2 2S 0.41245 0.20623 0.20623 0.00000
|
|
3 3S 0.50360 0.25180 0.25180 0.00000
|
|
4 4S -0.00157 -0.00079 -0.00079 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.07648 0.03824 0.03824 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00715 0.00358 0.00358 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00007 0.00004 0.00004 0.00000
|
|
14 8D 0 0.00278 0.00139 0.00139 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 2 Li 1S 1.99903 0.99952 0.99952 0.00000
|
|
20 2S 0.41245 0.20623 0.20623 0.00000
|
|
21 3S 0.50360 0.25180 0.25180 0.00000
|
|
22 4S -0.00157 -0.00079 -0.00079 0.00000
|
|
23 5PX 0.00000 0.00000 0.00000 0.00000
|
|
24 5PY 0.00000 0.00000 0.00000 0.00000
|
|
25 5PZ 0.07648 0.03824 0.03824 0.00000
|
|
26 6PX 0.00000 0.00000 0.00000 0.00000
|
|
27 6PY 0.00000 0.00000 0.00000 0.00000
|
|
28 6PZ 0.00715 0.00358 0.00358 0.00000
|
|
29 7PX 0.00000 0.00000 0.00000 0.00000
|
|
30 7PY 0.00000 0.00000 0.00000 0.00000
|
|
31 7PZ 0.00007 0.00004 0.00004 0.00000
|
|
32 8D 0 0.00278 0.00139 0.00139 0.00000
|
|
33 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.575129 0.424871
|
|
2 Li 0.424871 2.575129
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 Li 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 Li 0.000000 0.000000
|
|
2 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 66.3009
|
|
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= -16.7531 YY= -16.7531 ZZ= -2.3166
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -4.8122 YY= -4.8122 ZZ= 9.6244
|
|
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= -87.3689 YYYY= -87.3689 ZZZZ= -117.4819 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -29.1230 XXZZ= -39.5686 YYZZ= -39.5686
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.750130491837D+00 E-N=-3.794895047049D+01 KE= 1.488400934019D+01
|
|
Symmetry AG KE= 7.657947657632D+00
|
|
Symmetry B1G KE=-8.816544038604D-53
|
|
Symmetry B2G KE= 4.990221261784D-34
|
|
Symmetry B3G KE= 4.990221261784D-34
|
|
Symmetry AU KE=-2.388234936877D-53
|
|
Symmetry B1U KE= 7.226061682553D+00
|
|
Symmetry B2U KE= 2.697883089435D-35
|
|
Symmetry B3U KE= 2.697883089435D-35
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -2.453984 3.609484
|
|
2 (SGU)--O -2.453709 3.613031
|
|
3 (SGG)--O -0.180706 0.219490
|
|
4 (SGU)--V 0.007138 0.098632
|
|
5 (PIU)--V 0.031541 0.068795
|
|
6 (PIU)--V 0.031541 0.068795
|
|
7 (SGG)--V 0.043590 0.091490
|
|
8 (PIG)--V 0.066254 0.081610
|
|
9 (PIG)--V 0.066254 0.081610
|
|
10 (SGU)--V 0.079211 0.157451
|
|
11 (SGG)--V 0.131133 0.232600
|
|
12 (PIU)--V 0.162148 0.285976
|
|
13 (PIU)--V 0.162148 0.285976
|
|
14 (SGG)--V 0.162779 0.341649
|
|
15 (PIG)--V 0.214003 0.365746
|
|
16 (PIG)--V 0.214003 0.365746
|
|
17 (SGU)--V 0.214124 0.381529
|
|
18 (SGU)--V 0.309554 0.492401
|
|
19 (DLTG)--V 0.343275 0.400625
|
|
20 (DLTG)--V 0.343275 0.400625
|
|
21 (PIU)--V 0.370018 0.447675
|
|
22 (PIU)--V 0.370018 0.447675
|
|
23 (DLTU)--V 0.420376 0.482605
|
|
24 (DLTU)--V 0.420376 0.482605
|
|
25 (SGG)--V 0.466960 0.561985
|
|
26 (PIG)--V 0.541804 0.636686
|
|
27 (PIG)--V 0.541804 0.636686
|
|
28 (SGU)--V 0.753634 1.119312
|
|
29 (SGG)--V 4.058577 9.857082
|
|
30 (SGU)--V 4.142482 9.895197
|
|
31 (PIU)--V 5.583222 8.190177
|
|
32 (PIU)--V 5.583222 8.190177
|
|
33 (SGG)--V 5.594047 8.199441
|
|
34 (PIG)--V 5.633617 8.233479
|
|
35 (PIG)--V 5.633617 8.233479
|
|
36 (SGU)--V 6.006259 8.589758
|
|
Total kinetic energy from orbitals= 1.488400934019D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Li(7) 0.00000 0.00000 0.00000 0.00000
|
|
2 Li(7) 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 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Apr 9 11:27:08 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\Li2\LOOS\09-Apr-2019\0\\#p R
|
|
OCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\Li,1
|
|
,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.870739\MP2=-1
|
|
4.9485709\MP3=-14.9629893\PUHF=-14.870739\PMP2-0=-14.9485709\MP4SDQ=-1
|
|
4.9666442\CCSD=-14.9689075\CCSD(T)=-14.9691838\RMSD=6.401e-10\PG=D*H [
|
|
C*(Li1.Li1)]\\@
|
|
|
|
|
|
IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN
|
|
THE WASTEBASKET FOR THE DIRECTIONS.
|
|
Job cpu time: 0 days 0 hours 0 minutes 7.6 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Apr 9 11:27:08 2019.
|