2834 lines
179 KiB
Plaintext
2834 lines
179 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Li2.inp
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Output=Li2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=16,6=1,11=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=1/1,4;
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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 Wed Mar 27 03:51:37 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 Wed Mar 27 03:51:37 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 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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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 56 were deleted.
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AO basis set (Overlap normalization):
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Atom Li1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
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0.5988000000D+04 0.1746665620D-03
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0.8989000000D+03 0.1348687098D-02
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0.2059000000D+03 0.6961571010D-02
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0.5924000000D+02 0.2742024687D-01
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0.1987000000D+02 0.8698793269D-01
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0.7406000000D+01 0.2118377189D+00
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0.2930000000D+01 0.3948138846D+00
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0.1189000000D+01 0.4034615581D+00
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Atom Li1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617
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0.2059000000D+03 0.6657355503D-04
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0.5924000000D+02 -0.3177819442D-03
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0.1987000000D+02 -0.8127802512D-03
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0.7406000000D+01 -0.1693763873D-01
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0.2930000000D+01 -0.5309571794D-01
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0.1189000000D+01 -0.3079847608D+00
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0.4798000000D+00 -0.6765232842D+00
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
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0.7509000000D-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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0.2832000000D-01 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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0.3266000000D+01 0.3554468856D-01
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0.6511000000D+00 0.1957964548D+00
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0.1696000000D+00 0.8639954123D+00
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Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 2.571236842617
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0.5578000000D-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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0.2050000000D-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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0.1874000000D+00 0.1000000000D+01
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Atom Li1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 2.571236842617
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0.1829000000D+00 0.1000000000D+01
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Atom Li2 Shell 11 S 8 bf 31 - 31 0.000000000000 0.000000000000 -2.571236842617
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0.5988000000D+04 0.1746665620D-03
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0.8989000000D+03 0.1348687098D-02
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0.2059000000D+03 0.6961571010D-02
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0.5924000000D+02 0.2742024687D-01
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0.1987000000D+02 0.8698793269D-01
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0.7406000000D+01 0.2118377189D+00
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0.2930000000D+01 0.3948138846D+00
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0.1189000000D+01 0.4034615581D+00
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Atom Li2 Shell 12 S 7 bf 32 - 32 0.000000000000 0.000000000000 -2.571236842617
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0.2059000000D+03 0.6657355503D-04
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0.5924000000D+02 -0.3177819442D-03
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0.1987000000D+02 -0.8127802512D-03
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0.7406000000D+01 -0.1693763873D-01
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0.2930000000D+01 -0.5309571794D-01
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0.1189000000D+01 -0.3079847608D+00
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0.4798000000D+00 -0.6765232842D+00
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Atom Li2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.571236842617
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0.7509000000D-01 0.1000000000D+01
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Atom Li2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -2.571236842617
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0.2832000000D-01 0.1000000000D+01
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Atom Li2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -2.571236842617
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0.3266000000D+01 0.3554468856D-01
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0.6511000000D+00 0.1957964548D+00
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0.1696000000D+00 0.8639954123D+00
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Atom Li2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -2.571236842617
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0.5578000000D-01 0.1000000000D+01
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Atom Li2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -2.571236842617
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0.2050000000D-01 0.1000000000D+01
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Atom Li2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -2.571236842617
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0.1874000000D+00 0.1000000000D+01
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Atom Li2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -2.571236842617
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0.8010000000D-01 0.1000000000D+01
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Atom Li2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -2.571236842617
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0.1829000000D+00 0.1000000000D+01
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There are 16 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 3 symmetry adapted cartesian basis functions of AU symmetry.
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There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 7 symmetry adapted basis functions of B2G symmetry.
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There are 7 symmetry adapted basis functions of B3G symmetry.
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There are 3 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 7 symmetry adapted basis functions of B2U symmetry.
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There are 7 symmetry adapted basis functions of B3U symmetry.
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60 basis functions, 108 primitive gaussians, 70 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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
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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= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
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NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
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Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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|
DipDrv: MaxL=1.
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|
Leave Link 303 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
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|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+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.
|
||
|
Harris En= -14.8429837908432
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGG) (SGU) (SGG)
|
||
|
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
|
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(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
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(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
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(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
|
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(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
|
||
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(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
|
||
|
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
|
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|
(PIG) (SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(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=3683585.
|
||
|
IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
|
||
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LenX= 33078773 LenY= 33073432
|
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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.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -14.8551474175126
|
||
|
DIIS: error= 1.71D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -14.8551474175126 IErMin= 1 ErrMin= 1.71D-02
|
||
|
ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-02 BMatP= 1.37D-02
|
||
|
IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.195 Goal= None Shift= 0.000
|
||
|
GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.31D-03 MaxDP=5.07D-02 OVMax= 1.06D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -14.8622995335484 Delta-E= -0.007152116036 Rises=F Damp=T
|
||
|
DIIS: error= 9.93D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -14.8622995335484 IErMin= 2 ErrMin= 9.93D-03
|
||
|
ErrMax= 9.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-03 BMatP= 1.37D-02
|
||
|
IDIUse=3 WtCom= 9.01D-01 WtEn= 9.93D-02
|
||
|
Coeff-Com: -0.118D+01 0.218D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.106D+01 0.206D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=2.37D-03 MaxDP=3.94D-02 DE=-7.15D-03 OVMax= 3.22D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -14.8714863307931 Delta-E= -0.009186797245 Rises=F Damp=F
|
||
|
DIIS: error= 7.86D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -14.8714863307931 IErMin= 3 ErrMin= 7.86D-04
|
||
|
ErrMax= 7.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.08D-03
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.86D-03
|
||
|
Coeff-Com: 0.639D+00-0.119D+01 0.156D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.634D+00-0.119D+01 0.155D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=3.18D-04 MaxDP=5.77D-03 DE=-9.19D-03 OVMax= 1.48D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -14.8715821465980 Delta-E= -0.000095815805 Rises=F Damp=F
|
||
|
DIIS: error= 1.11D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -14.8715821465980 IErMin= 4 ErrMin= 1.11D-04
|
||
|
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.66D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
|
||
|
Coeff-Com: -0.123D+00 0.232D+00-0.361D+00 0.125D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.123D+00 0.232D+00-0.360D+00 0.125D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=2.84D-05 MaxDP=4.49D-04 DE=-9.58D-05 OVMax= 1.84D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -14.8715839937514 Delta-E= -0.000001847153 Rises=F Damp=F
|
||
|
DIIS: error= 3.13D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -14.8715839937514 IErMin= 5 ErrMin= 3.13D-05
|
||
|
ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 2.21D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01
|
||
|
Coeff: 0.395D-01-0.749D-01 0.126D+00-0.649D+00 0.156D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-05 MaxDP=3.36D-04 DE=-1.85D-06 OVMax= 7.20D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -14.8715841756905 Delta-E= -0.000000181939 Rises=F Damp=F
|
||
|
DIIS: error= 2.54D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -14.8715841756905 IErMin= 6 ErrMin= 2.54D-06
|
||
|
ErrMax= 2.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 1.45D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01
|
||
|
Coeff: -0.339D-02 0.647D-02-0.122D-01 0.538D-01-0.185D+00 0.114D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=1.47D-06 MaxDP=2.17D-05 DE=-1.82D-07 OVMax= 6.97D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -14.8715841771710 Delta-E= -0.000000001480 Rises=F Damp=F
|
||
|
DIIS: error= 4.53D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -14.8715841771710 IErMin= 7 ErrMin= 4.53D-07
|
||
|
ErrMax= 4.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-12 BMatP= 1.29D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00
|
||
|
Coeff-Com: 0.136D+01
|
||
|
Coeff: 0.551D-03-0.106D-02 0.238D-02-0.873D-02 0.401D-01-0.396D+00
|
||
|
Coeff: 0.136D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=2.71D-07 MaxDP=3.23D-06 DE=-1.48D-09 OVMax= 7.23D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -14.8715841771921 Delta-E= -0.000000000021 Rises=F Damp=F
|
||
|
DIIS: error= 3.58D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -14.8715841771921 IErMin= 8 ErrMin= 3.58D-08
|
||
|
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-14 BMatP= 2.22D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01
|
||
|
Coeff-Com: -0.195D+00 0.116D+01
|
||
|
Coeff: 0.674D-04-0.126D-03 0.133D-03-0.874D-03-0.755D-04 0.374D-01
|
||
|
Coeff: -0.195D+00 0.116D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=2.24D-08 MaxDP=2.95D-07 DE=-2.11D-11 OVMax= 6.64D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -14.8715841771923 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.00D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -14.8715841771923 IErMin= 9 ErrMin= 1.00D-08
|
||
|
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-15 BMatP= 2.19D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01
|
||
|
Coeff-Com: 0.830D-01-0.535D+00 0.147D+01
|
||
|
Coeff: 0.871D-05-0.172D-04 0.597D-04-0.151D-03 0.131D-02-0.190D-01
|
||
|
Coeff: 0.830D-01-0.535D+00 0.147D+01
|
||
|
Gap= 0.187 Goal= None Shift= 0.000
|
||
|
RMSDP=6.81D-09 MaxDP=1.15D-07 DE=-2.06D-13 OVMax= 1.98D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -14.8715841772 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.68D-08 -V/T= 1.9994
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 6.20D-04
|
||
|
Largest core mixing into a valence orbital is 2.59D-04
|
||
|
Largest valence mixing into a core orbital is 6.20D-04
|
||
|
Largest core mixing into a valence orbital is 2.59D-04
|
||
|
Range of M.O.s used for correlation: 3 60
|
||
|
NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0
|
||
|
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
|
||
|
Singles contribution to E2= -0.2968453360D-16
|
||
|
Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 1 LenV= 33258778
|
||
|
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
|
||
|
LTotAB= 13272 MaxLAS= 82824 LenRXY= 0
|
||
|
NonZer= 37980 LenScr= 720896 LnRSAI= 82824
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1550242
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
(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= 1 LenV= 33258778
|
||
|
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
|
||
|
LTotAB= 12770 MaxLAS= 82824 LenRXY= 0
|
||
|
NonZer= 37478 LenScr= 720896 LnRSAI= 82824
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1549740
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1016649776D+01
|
||
|
E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02
|
||
|
Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3623783.
|
||
|
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= 1830 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= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
MP4(R+Q)= 0.62619947D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0203088287
|
||
|
E3= -0.55571937D-02 EROMP3= -0.14898132104D+02
|
||
|
E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110
|
||
|
NORM(A)= 0.10154497D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0206644413
|
||
|
DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03
|
||
|
NORM(A)= 0.10161338D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0231878434
|
||
|
DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04
|
||
|
NORM(A)= 0.10217223D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05.
|
||
|
RLE energy= 0.0111493729
|
||
|
DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03
|
||
|
NORM(A)= 0.10584579D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0244204868
|
||
|
DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02
|
||
|
NORM(A)= 0.10253130D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0326320391
|
||
|
DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02
|
||
|
NORM(A)= 0.10555031D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0315441708
|
||
|
DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03
|
||
|
NORM(A)= 0.10504141D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0316037335
|
||
|
DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04
|
||
|
NORM(A)= 0.10506980D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0316087203
|
||
|
DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05
|
||
|
NORM(A)= 0.10507140D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0315873296
|
||
|
DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06
|
||
|
NORM(A)= 0.10506113D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0315875663
|
||
|
DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05
|
||
|
NORM(A)= 0.10506127D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0315877467
|
||
|
DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07
|
||
|
NORM(A)= 0.10506132D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.0315876962
|
||
|
DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08
|
||
|
NORM(A)= 0.10506130D+01
|
||
|
CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 9.58D-02
|
||
|
Time for triples= 0.00 seconds.
|
||
|
T4(CCSD)= 0.00000000D+00
|
||
|
T5(CCSD)= 0.00000000D+00
|
||
|
CCSD(T)= -0.14903171909D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0
|
||
|
(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) (SGU) (PIG) (PIG) (DLTG) (DLTG)
|
||
|
(SGU) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
|
||
|
(SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU)
|
||
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (DLTG) (DLTG)
|
||
|
(SGG) (DLTU) (DLTU) (PHIG) (PHIG) (PIG) (PIG)
|
||
|
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
|
||
|
(PIG) (SGG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -2.45411 -2.45383 -0.18074
|
||
|
Alpha virt. eigenvalues -- 0.00598 0.02738 0.02738 0.03824 0.05577
|
||
|
Alpha virt. eigenvalues -- 0.05577 0.06567 0.11022 0.11697 0.11697
|
||
|
Alpha virt. eigenvalues -- 0.15033 0.15727 0.16321 0.16321 0.21761
|
||
|
Alpha virt. eigenvalues -- 0.21761 0.24438 0.25390 0.25390 0.27772
|
||
|
Alpha virt. eigenvalues -- 0.27772 0.31176 0.35796 0.35796 0.39274
|
||
|
Alpha virt. eigenvalues -- 0.47032 0.47032 0.48179 0.48179 0.51479
|
||
|
Alpha virt. eigenvalues -- 0.54088 0.69139 0.69139 0.70765 0.70765
|
||
|
Alpha virt. eigenvalues -- 0.73328 0.73328 0.74314 0.74314 0.76073
|
||
|
Alpha virt. eigenvalues -- 0.77089 0.77089 0.80790 0.80790 0.83579
|
||
|
Alpha virt. eigenvalues -- 0.83579 0.90131 0.90131 0.90343 0.93303
|
||
|
Alpha virt. eigenvalues -- 0.95020 0.95020 1.06354 1.13582 1.13582
|
||
|
Alpha virt. eigenvalues -- 2.86016 3.13108
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
|
||
|
Eigenvalues -- -2.45411 -2.45383 -0.18074 0.00598 0.02738
|
||
|
1 1 Li 1S 0.53734 0.53719 -0.08731 0.04343 0.00000
|
||
|
2 2S -0.19912 -0.20045 0.11513 -0.06193 0.00000
|
||
|
3 3S 0.00054 -0.00036 0.28811 -0.16022 0.00000
|
||
|
4 4S 0.00098 -0.00162 0.29095 0.79309 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.08689
|
||
|
7 5PZ 0.00441 0.00548 -0.06009 -0.04274 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00208
|
||
|
10 6PZ -0.00440 0.00002 -0.05721 -0.19765 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.50592
|
||
|
13 7PZ 0.00112 0.00052 -0.01194 -0.76746 0.00000
|
||
|
14 8D 0 -0.00021 -0.00226 0.00481 -0.01136 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 -0.00492
|
||
|
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 9D 0 0.00255 -0.00046 0.00306 0.04134 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00746
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.00110 0.00144 -0.00094 0.00081 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.53734 -0.53719 -0.08731 -0.04343 0.00000
|
||
|
32 2S -0.19912 0.20045 0.11513 0.06193 0.00000
|
||
|
33 3S 0.00054 0.00036 0.28811 0.16022 0.00000
|
||
|
34 4S 0.00098 0.00162 0.29095 -0.79309 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.08689
|
||
|
37 5PZ -0.00441 0.00548 0.06009 -0.04274 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00208
|
||
|
40 6PZ 0.00440 0.00002 0.05721 -0.19765 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.50592
|
||
|
43 7PZ -0.00112 0.00052 0.01194 -0.76746 0.00000
|
||
|
44 8D 0 -0.00021 0.00226 0.00481 0.01136 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00492
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00255 0.00046 0.00306 -0.04134 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00746
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00110 0.00144 0.00094 0.00081 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00281
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 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 -- 0.02738 0.03824 0.05577 0.05577 0.06567
|
||
|
1 1 Li 1S 0.00000 0.01047 0.00000 0.00000 -0.04713
|
||
|
2 2S 0.00000 -0.02432 0.00000 0.00000 0.06323
|
||
|
3 3S 0.00000 -0.23045 0.00000 0.00000 0.07456
|
||
|
4 4S 0.00000 0.63426 0.00000 0.00000 6.04448
|
||
|
5 5PX 0.08689 0.00000 0.06448 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.06448 0.00000
|
||
|
7 5PZ 0.00000 0.10596 0.00000 0.00000 0.03028
|
||
|
8 6PX 0.00208 0.00000 -0.23436 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.23436 0.00000
|
||
|
10 6PZ 0.00000 -0.04311 0.00000 0.00000 -0.80407
|
||
|
11 7PX 0.50592 0.00000 1.60496 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 1.60496 0.00000
|
||
|
13 7PZ 0.00000 0.98384 0.00000 0.00000 -2.24904
|
||
|
14 8D 0 0.00000 0.00331 0.00000 0.00000 -0.04869
|
||
|
15 8D+1 -0.00492 0.00000 0.01094 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.01094 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 9D 0 0.00000 0.01271 0.00000 0.00000 0.32818
|
||
|
20 9D+1 0.00746 0.00000 0.04673 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 -0.00686 0.00000 0.00000 -0.00584
|
||
|
25 10F+1 0.00281 0.00000 -0.01417 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 -0.01417 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.01047 0.00000 0.00000 0.04713
|
||
|
32 2S 0.00000 -0.02432 0.00000 0.00000 -0.06323
|
||
|
33 3S 0.00000 -0.23045 0.00000 0.00000 -0.07456
|
||
|
34 4S 0.00000 0.63426 0.00000 0.00000 -6.04448
|
||
|
35 5PX 0.08689 0.00000 -0.06448 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 -0.06448 0.00000
|
||
|
37 5PZ 0.00000 -0.10596 0.00000 0.00000 0.03028
|
||
|
38 6PX 0.00208 0.00000 0.23436 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.23436 0.00000
|
||
|
40 6PZ 0.00000 0.04311 0.00000 0.00000 -0.80407
|
||
|
41 7PX 0.50592 0.00000 -1.60496 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 -1.60496 0.00000
|
||
|
43 7PZ 0.00000 -0.98384 0.00000 0.00000 -2.24904
|
||
|
44 8D 0 0.00000 0.00331 0.00000 0.00000 0.04869
|
||
|
45 8D+1 0.00492 0.00000 0.01094 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.01094 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.01271 0.00000 0.00000 -0.32818
|
||
|
50 9D+1 -0.00746 0.00000 0.04673 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.04673 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00686 0.00000 0.00000 -0.00584
|
||
|
55 10F+1 0.00281 0.00000 0.01417 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.01417 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- 0.11022 0.11697 0.11697 0.15033 0.15727
|
||
|
1 1 Li 1S -0.02700 0.00000 0.00000 -0.05695 0.04017
|
||
|
2 2S 0.06013 0.00000 0.00000 0.15041 0.00016
|
||
|
3 3S 0.68385 0.00000 0.00000 1.43314 0.67586
|
||
|
4 4S -0.37169 0.00000 0.00000 -1.07278 9.95742
|
||
|
5 5PX 0.00000 0.06204 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.06204 0.00000 0.00000
|
||
|
7 5PZ -0.12345 0.00000 0.00000 0.01277 -0.05055
|
||
|
8 6PX 0.00000 0.86115 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.86115 0.00000 0.00000
|
||
|
10 6PZ -0.58221 0.00000 0.00000 0.60926 -4.55236
|
||
|
11 7PX 0.00000 -0.66486 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.66486 0.00000 0.00000
|
||
|
13 7PZ 1.14425 0.00000 0.00000 -0.29789 -1.77409
|
||
|
14 8D 0 0.05528 0.00000 0.00000 0.03286 -0.02347
|
||
|
15 8D+1 0.00000 -0.00497 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.00497 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 9D 0 -0.22740 0.00000 0.00000 -0.05890 0.92342
|
||
|
20 9D+1 0.00000 0.03007 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.03007 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.02607 0.00000 0.00000 0.04835 -0.07735
|
||
|
25 10F+1 0.00000 -0.00378 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 -0.00378 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S -0.02700 0.00000 0.00000 -0.05695 -0.04017
|
||
|
32 2S 0.06013 0.00000 0.00000 0.15041 -0.00016
|
||
|
33 3S 0.68385 0.00000 0.00000 1.43314 -0.67586
|
||
|
34 4S -0.37169 0.00000 0.00000 -1.07278 -9.95742
|
||
|
35 5PX 0.00000 0.06204 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.06204 0.00000 0.00000
|
||
|
37 5PZ 0.12345 0.00000 0.00000 -0.01277 -0.05055
|
||
|
38 6PX 0.00000 0.86115 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.86115 0.00000 0.00000
|
||
|
40 6PZ 0.58221 0.00000 0.00000 -0.60926 -4.55236
|
||
|
41 7PX 0.00000 -0.66486 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 -0.66486 0.00000 0.00000
|
||
|
43 7PZ -1.14425 0.00000 0.00000 0.29789 -1.77409
|
||
|
44 8D 0 0.05528 0.00000 0.00000 0.03286 0.02347
|
||
|
45 8D+1 0.00000 0.00497 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00497 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 -0.22740 0.00000 0.00000 -0.05890 -0.92342
|
||
|
50 9D+1 0.00000 -0.03007 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.03007 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 -0.02607 0.00000 0.00000 -0.04835 -0.07735
|
||
|
55 10F+1 0.00000 -0.00378 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 -0.00378 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--V (PIG)--V (DLTG)-- (DLTG)-- (SGU)--V
|
||
|
Eigenvalues -- 0.16321 0.16321 0.21761 0.21761 0.24438
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.06808
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.14877
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.74540
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.02395
|
||
|
5 5PX -0.06600 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.06600 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03922
|
||
|
8 6PX -1.17936 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -1.17936 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.74611
|
||
|
11 7PX 1.22628 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 1.22628 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39732
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.16040
|
||
|
15 8D+1 0.01424 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.01424 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.15100 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.15100 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.92275
|
||
|
20 9D+1 -0.11068 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.11068 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.70709 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.70709 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.04504
|
||
|
25 10F+1 -0.02760 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 -0.02760 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.02260 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.02260 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.06808
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.14877
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.74540
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 -5.02395
|
||
|
35 5PX 0.06600 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.06600 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03922
|
||
|
38 6PX 1.17936 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 1.17936 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.74611
|
||
|
41 7PX -1.22628 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 -1.22628 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.39732
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.16040
|
||
|
45 8D+1 0.01424 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.01424 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 -0.15100 0.00000
|
||
|
48 8D-2 0.00000 0.00000 -0.15100 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.92275
|
||
|
50 9D+1 -0.11068 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 -0.11068 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.70709 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.70709 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.04504
|
||
|
55 10F+1 0.02760 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.02760 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 -0.02260 0.00000
|
||
|
58 10F-2 0.00000 0.00000 -0.02260 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
||
|
Eigenvalues -- 0.25390 0.25390 0.27772 0.27772 0.31176
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00661
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00592
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.17224
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.54560
|
||
|
5 5PX 0.00000 -0.04234 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.04234 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.16700
|
||
|
8 6PX 0.00000 0.36563 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.36563 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.05574
|
||
|
11 7PX 0.00000 -0.15389 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.15389 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.66982
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.21978
|
||
|
15 8D+1 0.00000 -0.15990 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.15990 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.18920 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.18920 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.22749
|
||
|
20 9D+1 0.00000 0.76898 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.76898 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 1.02426 0.00000
|
||
|
23 9D-2 0.00000 0.00000 1.02426 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.04101
|
||
|
25 10F+1 0.00000 0.02516 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.02516 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00588 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.00661
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 -0.00592
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 -1.17224
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.54560
|
||
|
35 5PX 0.00000 -0.04234 0.00000 0.00000 0.00000
|
||
|
36 5PY -0.04234 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.16700
|
||
|
38 6PX 0.00000 0.36563 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.36563 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05574
|
||
|
41 7PX 0.00000 -0.15389 0.00000 0.00000 0.00000
|
||
|
42 7PY -0.15389 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.66982
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.21978
|
||
|
45 8D+1 0.00000 0.15990 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.15990 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.18920 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.18920 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 1.22749
|
||
|
50 9D+1 0.00000 -0.76898 0.00000 0.00000 0.00000
|
||
|
51 9D-1 -0.76898 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 -1.02426 0.00000
|
||
|
53 9D-2 0.00000 0.00000 -1.02426 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.04101
|
||
|
55 10F+1 0.00000 0.02516 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.02516 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00588 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 0.35796 0.35796 0.39274 0.47032 0.47032
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.05102 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.25516 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 4.20862 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 7.29294 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.04065 0.00000 0.96794 0.00000
|
||
|
6 5PY -0.04065 0.00000 0.00000 0.00000 0.96794
|
||
|
7 5PZ 0.00000 0.00000 0.33085 0.00000 0.00000
|
||
|
8 6PX 0.00000 -1.90183 0.00000 -0.90832 0.00000
|
||
|
9 6PY -1.90183 0.00000 0.00000 0.00000 -0.90832
|
||
|
10 6PZ 0.00000 0.00000 -6.47890 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00306 0.00000 0.35403 0.00000
|
||
|
12 7PY 0.00306 0.00000 0.00000 0.00000 0.35403
|
||
|
13 7PZ 0.00000 0.00000 -0.84893 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.03202 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.24285 0.00000 -0.00943 0.00000
|
||
|
16 8D-1 -0.24285 0.00000 0.00000 0.00000 -0.00943
|
||
|
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 9D 0 0.00000 0.00000 2.02755 0.00000 0.00000
|
||
|
20 9D+1 0.00000 2.11512 0.00000 0.04463 0.00000
|
||
|
21 9D-1 2.11512 0.00000 0.00000 0.00000 0.04463
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.11528 0.00000 0.00000
|
||
|
25 10F+1 0.00000 -0.09278 0.00000 0.07098 0.00000
|
||
|
26 10F-1 -0.09278 0.00000 0.00000 0.00000 0.07098
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.05102 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.25516 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -4.20862 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 -7.29294 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.04065 0.00000 0.96794 0.00000
|
||
|
36 5PY 0.04065 0.00000 0.00000 0.00000 0.96794
|
||
|
37 5PZ 0.00000 0.00000 0.33085 0.00000 0.00000
|
||
|
38 6PX 0.00000 1.90183 0.00000 -0.90832 0.00000
|
||
|
39 6PY 1.90183 0.00000 0.00000 0.00000 -0.90832
|
||
|
40 6PZ 0.00000 0.00000 -6.47890 0.00000 0.00000
|
||
|
41 7PX 0.00000 -0.00306 0.00000 0.35403 0.00000
|
||
|
42 7PY -0.00306 0.00000 0.00000 0.00000 0.35403
|
||
|
43 7PZ 0.00000 0.00000 -0.84893 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 -0.03202 0.00000 0.00000
|
||
|
45 8D+1 0.00000 -0.24285 0.00000 0.00943 0.00000
|
||
|
46 8D-1 -0.24285 0.00000 0.00000 0.00000 0.00943
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 -2.02755 0.00000 0.00000
|
||
|
50 9D+1 0.00000 2.11512 0.00000 -0.04463 0.00000
|
||
|
51 9D-1 2.11512 0.00000 0.00000 0.00000 -0.04463
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 -0.11528 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.09278 0.00000 0.07098 0.00000
|
||
|
56 10F-1 0.09278 0.00000 0.00000 0.00000 0.07098
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (PIU)--V
|
||
|
Eigenvalues -- 0.48179 0.48179 0.51479 0.54088 0.69139
|
||
|
1 1 Li 1S 0.00000 0.00000 0.02738 -0.07732 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.02543 0.12207 0.00000
|
||
|
3 3S 0.00000 0.00000 1.04822 2.28331 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.61537 4.55068 0.00000
|
||
|
5 5PX -0.98693 0.00000 0.00000 0.00000 0.08963
|
||
|
6 5PY 0.00000 -0.98693 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -1.04146 -0.64568 0.00000
|
||
|
8 6PX 1.71523 0.00000 0.00000 0.00000 -0.16298
|
||
|
9 6PY 0.00000 1.71523 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 1.34056 -2.95085 0.00000
|
||
|
11 7PX -0.79380 0.00000 0.00000 0.00000 0.05111
|
||
|
12 7PY 0.00000 -0.79380 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.29930 -0.84954 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.14312 -0.57017 0.00000
|
||
|
15 8D+1 -0.09375 0.00000 0.00000 0.00000 0.92343
|
||
|
16 8D-1 0.00000 -0.09375 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 9D 0 0.00000 0.00000 -0.88365 1.59866 0.00000
|
||
|
20 9D+1 -0.38994 0.00000 0.00000 0.00000 -0.64241
|
||
|
21 9D-1 0.00000 -0.38994 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.05839 0.21410 0.00000
|
||
|
25 10F+1 0.15737 0.00000 0.00000 0.00000 -0.10007
|
||
|
26 10F-1 0.00000 0.15737 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.02738 0.07732 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.02543 -0.12207 0.00000
|
||
|
33 3S 0.00000 0.00000 1.04822 -2.28331 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.61537 -4.55068 0.00000
|
||
|
35 5PX 0.98693 0.00000 0.00000 0.00000 0.08963
|
||
|
36 5PY 0.00000 0.98693 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 1.04146 -0.64568 0.00000
|
||
|
38 6PX -1.71523 0.00000 0.00000 0.00000 -0.16298
|
||
|
39 6PY 0.00000 -1.71523 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 -1.34056 -2.95085 0.00000
|
||
|
41 7PX 0.79380 0.00000 0.00000 0.00000 0.05111
|
||
|
42 7PY 0.00000 0.79380 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.29930 -0.84954 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.14312 0.57017 0.00000
|
||
|
45 8D+1 -0.09375 0.00000 0.00000 0.00000 -0.92343
|
||
|
46 8D-1 0.00000 -0.09375 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 -0.88365 -1.59866 0.00000
|
||
|
50 9D+1 -0.38994 0.00000 0.00000 0.00000 0.64241
|
||
|
51 9D-1 0.00000 -0.38994 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.05839 0.21410 0.00000
|
||
|
55 10F+1 -0.15737 0.00000 0.00000 0.00000 -0.10007
|
||
|
56 10F-1 0.00000 -0.15737 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(PIU)--V (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
|
||
|
Eigenvalues -- 0.69139 0.70765 0.70765 0.73328 0.73328
|
||
|
1 1 Li 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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.08963 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 -0.16298 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 0.05111 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 0.92343 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.62315 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.62315 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.64241 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.42060 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.42060 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 -0.10007 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 -0.46663 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 -0.46663 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.67758
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.67758 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.08963 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY -0.16298 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.05111 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 -0.92343 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.62315 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.62315 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.64241 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 -0.42060 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 -0.42060 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 -0.10007 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.46663 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.46663 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.67758
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.67758 0.00000
|
||
|
41 42 43 44 45
|
||
|
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 0.74314 0.74314 0.76073 0.77089 0.77089
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.00817 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.05603 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.72794 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.34416 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.08483 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 -0.23266 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 -0.32122 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -1.06344 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 0.79675 0.00000 0.00000 1.06123
|
||
|
18 8D-2 0.79675 0.00000 0.00000 1.06123 0.00000
|
||
|
19 9D 0 0.00000 0.00000 1.16585 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.41007 0.00000 0.00000 -0.83057
|
||
|
23 9D-2 -0.41007 0.00000 0.00000 -0.83057 0.00000
|
||
|
24 10F 0 0.00000 0.00000 -0.18872 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.40807 0.00000 0.00000 0.15711
|
||
|
28 10F-2 0.40807 0.00000 0.00000 0.15711 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 -0.00817 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.05603 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.72794 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.34416 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 -0.08483 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.23266 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.32122 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 -1.06344 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.79675 0.00000 0.00000 -1.06123
|
||
|
48 8D-2 0.79675 0.00000 0.00000 -1.06123 0.00000
|
||
|
49 9D 0 0.00000 0.00000 1.16585 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 -0.41007 0.00000 0.00000 0.83057
|
||
|
53 9D-2 -0.41007 0.00000 0.00000 0.83057 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.18872 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 -0.40807 0.00000 0.00000 0.15711
|
||
|
58 10F-2 -0.40807 0.00000 0.00000 0.15711 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(PHIG)-- (PHIG)-- (PIG)--V (PIG)--V (PIU)--V
|
||
|
Eigenvalues -- 0.80790 0.80790 0.83579 0.83579 0.90131
|
||
|
1 1 Li 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 5PX 0.00000 0.00000 0.00000 -0.00448 -0.28383
|
||
|
6 5PY 0.00000 0.00000 -0.00448 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -1.29003 0.04317
|
||
|
9 6PY 0.00000 0.00000 -1.29003 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -0.03798 0.00641
|
||
|
12 7PY 0.00000 0.00000 -0.03798 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 -0.98616 0.51754
|
||
|
16 8D-1 0.00000 0.00000 -0.98616 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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 1.71662 -0.39710
|
||
|
21 9D-1 0.00000 0.00000 1.71662 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 -0.54188 0.68750
|
||
|
26 10F-1 0.00000 0.00000 -0.54188 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.74087 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.74087 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00448 -0.28383
|
||
|
36 5PY 0.00000 0.00000 0.00448 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 1.29003 0.04317
|
||
|
39 6PY 0.00000 0.00000 1.29003 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.03798 0.00641
|
||
|
42 7PY 0.00000 0.00000 0.03798 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 -0.98616 -0.51754
|
||
|
46 8D-1 0.00000 0.00000 -0.98616 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 1.71662 0.39710
|
||
|
51 9D-1 0.00000 0.00000 1.71662 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.54188 0.68750
|
||
|
56 10F-1 0.00000 0.00000 0.54188 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 -0.74087 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 -0.74087 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(PIU)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 0.90131 0.90343 0.93303 0.95020 0.95020
|
||
|
1 1 Li 1S 0.00000 -0.00802 0.13539 0.00000 0.00000
|
||
|
2 2S 0.00000 0.05025 0.04694 0.00000 0.00000
|
||
|
3 3S 0.00000 2.16120 1.34328 0.00000 0.00000
|
||
|
4 4S 0.00000 4.18206 -0.78411 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY -0.28383 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.24932 -0.82553 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.04317 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -2.95889 1.10264 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00641 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.72661 -0.08177 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.73841 0.19376 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.51754 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.16353 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.16353
|
||
|
19 9D 0 0.00000 1.61441 -0.94651 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.39710 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.21117 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21117
|
||
|
24 10F 0 0.00000 -0.70426 0.84931 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.68750 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.91723 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.91723
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00802 0.13539 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.05025 0.04694 0.00000 0.00000
|
||
|
33 3S 0.00000 -2.16120 1.34328 0.00000 0.00000
|
||
|
34 4S 0.00000 -4.18206 -0.78411 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY -0.28383 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 -0.24932 0.82553 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.04317 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 -2.95889 -1.10264 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00641 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 -0.72661 0.08177 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.73841 0.19376 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 -0.51754 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.16353 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.16353
|
||
|
49 9D 0 0.00000 -1.61441 -0.94651 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.39710 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.21117 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.21117
|
||
|
54 10F 0 0.00000 -0.70426 -0.84931 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.68750 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.91723 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.91723
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- 1.06354 1.13582 1.13582 2.86016 3.13108
|
||
|
1 1 Li 1S -0.02926 0.00000 0.00000 1.13379 1.20291
|
||
|
2 2S 0.19540 0.00000 0.00000 1.48631 1.73335
|
||
|
3 3S 2.29858 0.00000 0.00000 0.15299 3.29559
|
||
|
4 4S -0.58531 0.00000 0.00000 -0.00022 2.42355
|
||
|
5 5PX 0.00000 0.32216 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.32216 0.00000 0.00000
|
||
|
7 5PZ -1.29271 0.00000 0.00000 0.31509 -0.32784
|
||
|
8 6PX 0.00000 1.41781 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 1.41781 0.00000 0.00000
|
||
|
10 6PZ -1.01873 0.00000 0.00000 -0.39267 -3.13472
|
||
|
11 7PX 0.00000 -0.33180 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.33180 0.00000 0.00000
|
||
|
13 7PZ 0.30415 0.00000 0.00000 0.02752 -0.17126
|
||
|
14 8D 0 1.36032 0.00000 0.00000 -0.12750 0.09737
|
||
|
15 8D+1 0.00000 -0.85268 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.85268 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 9D 0 0.04006 0.00000 0.00000 0.43038 1.03123
|
||
|
20 9D+1 0.00000 -0.92595 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.92595 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 -0.74972 0.00000 0.00000 -0.25477 -0.15797
|
||
|
25 10F+1 0.00000 1.27533 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 1.27533 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.02926 0.00000 0.00000 1.13379 -1.20291
|
||
|
32 2S -0.19540 0.00000 0.00000 1.48631 -1.73335
|
||
|
33 3S -2.29858 0.00000 0.00000 0.15299 -3.29559
|
||
|
34 4S 0.58531 0.00000 0.00000 -0.00022 -2.42355
|
||
|
35 5PX 0.00000 -0.32216 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 -0.32216 0.00000 0.00000
|
||
|
37 5PZ -1.29271 0.00000 0.00000 -0.31509 -0.32784
|
||
|
38 6PX 0.00000 -1.41781 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 -1.41781 0.00000 0.00000
|
||
|
40 6PZ -1.01873 0.00000 0.00000 0.39267 -3.13472
|
||
|
41 7PX 0.00000 0.33180 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.33180 0.00000 0.00000
|
||
|
43 7PZ 0.30415 0.00000 0.00000 -0.02752 -0.17126
|
||
|
44 8D 0 -1.36032 0.00000 0.00000 -0.12750 -0.09737
|
||
|
45 8D+1 0.00000 -0.85268 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.85268 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 -0.04006 0.00000 0.00000 0.43038 -1.03123
|
||
|
50 9D+1 0.00000 -0.92595 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.92595 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 -0.74972 0.00000 0.00000 0.25477 -0.15797
|
||
|
55 10F+1 0.00000 -1.27533 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 -1.27533 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58493
|
||
|
2 2S -0.22473 0.09308
|
||
|
3 3S -0.02506 0.03313 0.08301
|
||
|
4 4S -0.02574 0.03362 0.08383 0.08466
|
||
|
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 0.01056 -0.00889 -0.01731 -0.01749 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 0.00264 -0.00572 -0.01648 -0.01665 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 0.00192 -0.00170 -0.00344 -0.00347 0.00000
|
||
|
14 8D 0 -0.00175 0.00105 0.00139 0.00140 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 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00026 -0.00018 -0.00027 -0.00028 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00779 -0.00937 -0.02467 -0.02401 0.00000
|
||
|
32 2S -0.00937 0.01272 0.03299 0.03298 0.00000
|
||
|
33 3S -0.02467 0.03299 0.08301 0.08382 0.00000
|
||
|
34 4S -0.02401 0.03298 0.08382 0.08465 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.00467 0.00670 0.01731 0.01747 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -0.00262 0.00571 0.01648 0.01665 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -0.00137 0.00149 0.00344 0.00347 0.00000
|
||
|
44 8D 0 0.00068 0.00014 0.00138 0.00140 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00135 -0.00025 0.00088 0.00089 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00128 -0.00040 0.00027 0.00027 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00366
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00342 0.00000 0.00000 0.00329
|
||
|
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 0.00073 0.00000 0.00000 0.00068
|
||
|
14 8D 0 0.00000 -0.00030 0.00000 0.00000 -0.00027
|
||
|
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 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00019
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00006 0.00000 0.00000 0.00006
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00467 0.00000 0.00000 0.00262
|
||
|
32 2S 0.00000 -0.00670 0.00000 0.00000 -0.00571
|
||
|
33 3S 0.00000 -0.01731 0.00000 0.00000 -0.01648
|
||
|
34 4S 0.00000 -0.01747 0.00000 0.00000 -0.01665
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 -0.00360 0.00000 0.00000 -0.00342
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 -0.00342 0.00000 0.00000 -0.00329
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 -0.00072 0.00000 0.00000 -0.00068
|
||
|
44 8D 0 0.00000 -0.00028 0.00000 0.00000 -0.00027
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 -0.00017 0.00000 0.00000 -0.00019
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 -0.00004 0.00000 0.00000 -0.00006
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 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 0.00014
|
||
|
14 8D 0 0.00000 0.00000 -0.00006 0.00003
|
||
|
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 9D 0 0.00000 0.00000 -0.00003 0.00002 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00137 0.00068 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.00149 0.00014 0.00000
|
||
|
33 3S 0.00000 0.00000 -0.00344 0.00138 0.00000
|
||
|
34 4S 0.00000 0.00000 -0.00347 0.00140 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 -0.00072 0.00028 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 -0.00068 0.00027 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 -0.00014 0.00006 0.00000
|
||
|
44 8D 0 0.00000 0.00000 -0.00006 0.00002 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 -0.00003 0.00001 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 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 9D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00135 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.00025 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00088 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00089 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00017 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 -0.00128 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00040 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 Li 1S 0.58493
|
||
|
32 2S -0.22473 0.09308
|
||
|
33 3S -0.02506 0.03313 0.08301
|
||
|
34 4S -0.02574 0.03362 0.08383 0.08466
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.01056 0.00889 0.01731 0.01749 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -0.00264 0.00572 0.01648 0.01665 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -0.00192 0.00170 0.00344 0.00347 0.00000
|
||
|
44 8D 0 -0.00175 0.00105 0.00139 0.00140 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 -0.00026 0.00018 0.00027 0.00028 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 5PY 0.00000
|
||
|
37 5PZ 0.00000 0.00366
|
||
|
38 6PX 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00342 0.00000 0.00000 0.00329
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00073 0.00000 0.00000 0.00068
|
||
|
44 8D 0 0.00000 0.00030 0.00000 0.00000 0.00027
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00018 0.00000 0.00000 0.00019
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00006 0.00000 0.00000 0.00006
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.00000
|
||
|
42 7PY 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00014
|
||
|
44 8D 0 0.00000 0.00000 0.00006 0.00003
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00003 0.00002 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8D-1 0.00000
|
||
|
47 8D+2 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00000
|
||
|
52 9D+2 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00000
|
||
|
57 10F+2 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58493
|
||
|
2 2S -0.22473 0.09308
|
||
|
3 3S -0.02506 0.03313 0.08301
|
||
|
4 4S -0.02574 0.03362 0.08383 0.08466
|
||
|
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 0.01056 -0.00889 -0.01731 -0.01749 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 0.00264 -0.00572 -0.01648 -0.01665 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 0.00192 -0.00170 -0.00344 -0.00347 0.00000
|
||
|
14 8D 0 -0.00175 0.00105 0.00139 0.00140 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 9D 0 0.00086 -0.00006 0.00088 0.00089 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00026 -0.00018 -0.00027 -0.00028 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00779 -0.00937 -0.02467 -0.02401 0.00000
|
||
|
32 2S -0.00937 0.01272 0.03299 0.03298 0.00000
|
||
|
33 3S -0.02467 0.03299 0.08301 0.08382 0.00000
|
||
|
34 4S -0.02401 0.03298 0.08382 0.08465 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.00467 0.00670 0.01731 0.01747 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -0.00262 0.00571 0.01648 0.01665 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -0.00137 0.00149 0.00344 0.00347 0.00000
|
||
|
44 8D 0 0.00068 0.00014 0.00138 0.00140 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00135 -0.00025 0.00088 0.00089 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00128 -0.00040 0.00027 0.00027 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00366
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00342 0.00000 0.00000 0.00329
|
||
|
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 0.00073 0.00000 0.00000 0.00068
|
||
|
14 8D 0 0.00000 -0.00030 0.00000 0.00000 -0.00027
|
||
|
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 9D 0 0.00000 -0.00018 0.00000 0.00000 -0.00019
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00006 0.00000 0.00000 0.00006
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00003 0.00002 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8D-1 0.00000
|
||
|
47 8D+2 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00002
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00000
|
||
|
52 9D+2 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00000
|
||
|
57 10F+2 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 1.16986
|
||
|
2 2S 0.35620 0.18617
|
||
|
3 3S -0.01118 -0.03272 0.16601
|
||
|
4 4S -0.00576 -0.01793 0.14121 0.16931
|
||
|
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 -0.00165 -0.00257 0.00000
|
||
|
32 2S 0.00000 0.00002 -0.00566 -0.00862 0.00000
|
||
|
33 3S -0.00165 -0.00566 0.06151 0.08198 0.00000
|
||
|
34 4S -0.00257 -0.00862 0.08198 0.11642 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.00020 -0.00089 0.00917 0.00594 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -0.00054 -0.00273 0.01939 0.01523 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -0.00021 -0.00054 0.00387 0.00425 0.00000
|
||
|
44 8D 0 0.00006 -0.00003 0.00054 0.00016 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00037 0.00015 0.00072 0.00028 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00021 0.00015 0.00006 0.00001 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ 0.00000 0.00732
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00438 0.00000 0.00000 0.00658
|
||
|
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 0.00040 0.00000 0.00000 0.00100
|
||
|
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 -0.00020 0.00000 0.00000 -0.00054
|
||
|
32 2S 0.00000 -0.00089 0.00000 0.00000 -0.00273
|
||
|
33 3S 0.00000 0.00917 0.00000 0.00000 0.01939
|
||
|
34 4S 0.00000 0.00594 0.00000 0.00000 0.01523
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00225 0.00000 0.00000 0.00177
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00177 0.00000 0.00000 0.00150
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 -0.00001 0.00000 0.00000 -0.00014
|
||
|
44 8D 0 0.00000 0.00017 0.00000 0.00000 0.00002
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00007 0.00000 0.00000 -0.00003
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00002 0.00000 0.00000 -0.00001
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 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 0.00029
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00006
|
||
|
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 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 -0.00021 0.00006 0.00000
|
||
|
32 2S 0.00000 0.00000 -0.00054 -0.00003 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00387 0.00054 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00425 0.00016 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 -0.00001 0.00017 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 -0.00014 0.00002 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 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 9D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 10F-1 0.00000
|
||
|
27 10F+2 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 2 Li 1S 1.16986
|
||
|
32 2S 0.35620 0.18617
|
||
|
33 3S -0.01118 -0.03272 0.16601
|
||
|
34 4S -0.00576 -0.01793 0.14121 0.16931
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 5PY 0.00000
|
||
|
37 5PZ 0.00000 0.00732
|
||
|
38 6PX 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00438 0.00000 0.00000 0.00658
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00040 0.00000 0.00000 0.00100
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 7PX 0.00000
|
||
|
42 7PY 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00029
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00006
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8D-1 0.00000
|
||
|
47 8D+2 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00003
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00000
|
||
|
52 9D+2 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00001
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00000
|
||
|
57 10F+2 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Li 1S 1.50459 0.75229 0.75229 0.00000
|
||
|
2 2S 0.47358 0.23679 0.23679 0.00000
|
||
|
3 3S 0.43325 0.21662 0.21662 0.00000
|
||
|
4 4S 0.49990 0.24995 0.24995 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.03039 0.01520 0.01520 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.04644 0.02322 0.02322 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00880 0.00440 0.00440 0.00000
|
||
|
14 8D 0 0.00099 0.00050 0.00050 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 9D 0 0.00161 0.00080 0.00080 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 10F 0 0.00045 0.00022 0.00022 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 Li 1S 1.50459 0.75229 0.75229 0.00000
|
||
|
32 2S 0.47358 0.23679 0.23679 0.00000
|
||
|
33 3S 0.43325 0.21662 0.21662 0.00000
|
||
|
34 4S 0.49990 0.24995 0.24995 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.03039 0.01520 0.01520 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.04644 0.02322 0.02322 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00880 0.00440 0.00440 0.00000
|
||
|
44 8D 0 0.00099 0.00050 0.00050 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00161 0.00080 0.00080 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00045 0.00022 0.00022 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Li 2.576903 0.423097
|
||
|
2 Li 0.423097 2.576903
|
||
|
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>= 66.1246
|
||
|
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= -16.6694 YY= -16.6694 ZZ= -2.2468
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -4.8075 YY= -4.8075 ZZ= 9.6151
|
||
|
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= -86.1596 YYYY= -86.1596 ZZZZ= -112.0673 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -28.7199 XXZZ= -38.7408 YYZZ= -38.7408
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.750130491837D+00 E-N=-3.794614962811D+01 KE= 1.488009548978D+01
|
||
|
Symmetry AG KE= 7.654890694289D+00
|
||
|
Symmetry B1G KE=-6.811849401504D-54
|
||
|
Symmetry B2G KE= 7.796303674102D-33
|
||
|
Symmetry B3G KE= 7.796303674102D-33
|
||
|
Symmetry AU KE=-1.562418844002D-53
|
||
|
Symmetry B1U KE= 7.225204795492D+00
|
||
|
Symmetry B2U KE= 1.754277565050D-34
|
||
|
Symmetry B3U KE= 1.754277565050D-34
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -2.454111 3.609742
|
||
|
2 (SGU)--O -2.453832 3.612602
|
||
|
3 (SGG)--O -0.180745 0.217703
|
||
|
4 (SGU)--V 0.005981 0.088954
|
||
|
5 (PIU)--V 0.027377 0.059259
|
||
|
6 (PIU)--V 0.027377 0.059259
|
||
|
7 (SGG)--V 0.038235 0.078021
|
||
|
8 (PIG)--V 0.055774 0.066815
|
||
|
9 (PIG)--V 0.055774 0.066815
|
||
|
10 (SGU)--V 0.065668 0.139084
|
||
|
11 (SGG)--V 0.110218 0.190434
|
||
|
12 (PIU)--V 0.116971 0.179302
|
||
|
13 (PIU)--V 0.116971 0.179302
|
||
|
14 (SGG)--V 0.150329 0.293450
|
||
|
15 (SGU)--V 0.157270 0.198343
|
||
|
16 (PIG)--V 0.163210 0.232723
|
||
|
17 (PIG)--V 0.163210 0.232723
|
||
|
18 (DLTG)--V 0.217607 0.236338
|
||
|
19 (DLTG)--V 0.217607 0.236338
|
||
|
20 (SGU)--V 0.244379 0.395915
|
||
|
21 (PIU)--V 0.253902 0.288206
|
||
|
22 (PIU)--V 0.253902 0.288206
|
||
|
23 (DLTU)--V 0.277719 0.298634
|
||
|
24 (DLTU)--V 0.277719 0.298634
|
||
|
25 (SGG)--V 0.311757 0.391924
|
||
|
26 (PIG)--V 0.357958 0.384300
|
||
|
27 (PIG)--V 0.357958 0.384300
|
||
|
28 (SGU)--V 0.392743 0.602265
|
||
|
29 (PIU)--V 0.470323 0.758716
|
||
|
30 (PIU)--V 0.470323 0.758716
|
||
|
31 (PIG)--V 0.481787 0.779247
|
||
|
32 (PIG)--V 0.481787 0.779247
|
||
|
33 (SGG)--V 0.514794 0.762062
|
||
|
34 (SGU)--V 0.540879 0.836801
|
||
|
35 (PIU)--V 0.691386 0.803547
|
||
|
36 (PIU)--V 0.691386 0.803547
|
||
|
37 (DLTG)--V 0.707651 0.776171
|
||
|
38 (DLTG)--V 0.707651 0.776171
|
||
|
39 (PHIU)--V 0.733278 0.786876
|
||
|
40 (PHIU)--V 0.733278 0.786876
|
||
|
41 (DLTG)--V 0.743142 0.843706
|
||
|
42 (DLTG)--V 0.743142 0.843706
|
||
|
43 (SGG)--V 0.760729 0.895631
|
||
|
44 (DLTU)--V 0.770895 0.887305
|
||
|
45 (DLTU)--V 0.770895 0.887305
|
||
|
46 (PHIG)--V 0.807896 0.866297
|
||
|
47 (PHIG)--V 0.807896 0.866297
|
||
|
48 (PIG)--V 0.835788 0.955408
|
||
|
49 (PIG)--V 0.835788 0.955408
|
||
|
50 (PIU)--V 0.901310 0.996587
|
||
|
51 (PIU)--V 0.901310 0.996587
|
||
|
52 (SGU)--V 0.903432 1.010103
|
||
|
53 (SGG)--V 0.933033 1.195574
|
||
|
54 (DLTU)--V 0.950199 1.017377
|
||
|
55 (DLTU)--V 0.950199 1.017377
|
||
|
56 (SGU)--V 1.063539 1.436724
|
||
|
57 (PIG)--V 1.135822 1.251416
|
||
|
58 (PIG)--V 1.135822 1.251416
|
||
|
59 (SGG)--V 2.860157 7.292796
|
||
|
60 (SGU)--V 3.131082 7.788339
|
||
|
Total kinetic energy from orbitals= 1.488009548978D+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 Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\#
|
||
|
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers
|
||
|
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1
|
||
|
4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD=
|
||
|
-14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@
|
||
|
|
||
|
|
||
|
FOR THE NATURE OF THE CHEMICAL BOND
|
||
|
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
|
||
|
|
||
|
-- BRYCE CRAWFORD, JR., 1953
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
|
||
|
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019.
|