5507 lines
361 KiB
Plaintext
5507 lines
361 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=LiF.inp
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Output=LiF.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-129279.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 129280.
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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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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-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=1,7=10,11=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 Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.7
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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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F 1 LiF
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Variables:
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LiF 1.5636
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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 19
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AtmWgt= 7.0160045 18.9984033
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NucSpn= 3 1
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AtZEff= 0.0000000 0.0000000
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NQMom= -4.0100000 0.0000000
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NMagM= 3.2564240 2.6288670
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AtZNuc= 3.0000000 9.0000000
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Leave Link 101 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.1
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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 9 0 0.000000 0.000000 1.563596
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---------------------------------------------------------------------
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Stoichiometry FLi
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Framework group C*V[C*(LiF)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C1 NOp 1
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 -1.172697
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2 9 0 0.000000 0.000000 0.390899
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
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Leave Link 202 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-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 62 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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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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 -2.216075670803
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0.2832000000D-01 0.1000000000D+01
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Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.216075670803
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0.7594920000D-02 0.1000000000D+01
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Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.216075670803
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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 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.216075670803
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0.5578000000D-01 0.1000000000D+01
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Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.216075670803
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0.2050000000D-01 0.1000000000D+01
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Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.216075670803
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0.9101490000D-02 0.1000000000D+01
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Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.216075670803
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0.1874000000D+00 0.1000000000D+01
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Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.216075670803
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0.8010000000D-01 0.1000000000D+01
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Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.216075670803
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0.3676776000D-01 0.1000000000D+01
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Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.216075670803
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0.1829000000D+00 0.1000000000D+01
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Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.216075670803
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0.8078950000D-01 0.1000000000D+01
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Atom F2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 0.738691890268
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0.1950000000D+05 0.5190024441D-03
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0.2923000000D+04 0.4015781354D-02
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0.6645000000D+03 0.2067746110D-01
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0.1875000000D+03 0.8086901703D-01
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0.6062000000D+02 0.2358075463D+00
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0.2142000000D+02 0.4425823060D+00
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0.7950000000D+01 0.3569628672D+00
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Atom F2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 0.738691890268
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0.6645000000D+03 -0.3735980873D-04
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0.1875000000D+03 -0.1277472297D-02
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0.6062000000D+02 -0.1082201399D-01
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0.2142000000D+02 -0.7004820894D-01
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0.7950000000D+01 -0.1697466078D+00
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0.8815000000D+00 0.1073026608D+01
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Atom F2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 0.738691890268
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0.2257000000D+01 0.1000000000D+01
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Atom F2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 0.738691890268
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0.3041000000D+00 0.1000000000D+01
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Atom F2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 0.738691890268
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0.9158000000D-01 0.1000000000D+01
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Atom F2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 0.738691890268
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0.4388000000D+02 0.4190462069D-01
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0.9926000000D+01 0.2626978417D+00
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0.2930000000D+01 0.7977593735D+00
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Atom F2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 0.738691890268
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0.9132000000D+00 0.1000000000D+01
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Atom F2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 0.738691890268
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0.2672000000D+00 0.1000000000D+01
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Atom F2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 0.738691890268
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0.7361000000D-01 0.1000000000D+01
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Atom F2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 0.738691890268
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0.3107000000D+01 0.1000000000D+01
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Atom F2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 0.738691890268
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0.8550000000D+00 0.1000000000D+01
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Atom F2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 0.738691890268
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0.2920000000D+00 0.1000000000D+01
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Atom F2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 0.738691890268
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0.1917000000D+01 0.1000000000D+01
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Atom F2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 0.738691890268
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0.7240000000D+00 0.1000000000D+01
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There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 26 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 26 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 38 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 22 symmetry adapted basis functions of B1 symmetry.
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There are 22 symmetry adapted basis functions of B2 symmetry.
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92 basis functions, 146 primitive gaussians, 110 cartesian basis functions
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6 alpha electrons 6 beta electrons
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nuclear repulsion energy 9.1377746107 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= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 1.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 92 RedAO= T EigKep= 2.04D-03 NBF= 38 10 22 22
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NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 38 10 22 22
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Leave Link 302 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 4.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 07:45:34 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.59D-03 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -107.020202984975
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SG) (SG) (SG) (SG) (PI) (PI)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
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(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG)
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(PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
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(SG) (PHI) (PHI) (SG) (PI) (PI) (PI) (PI) (SG)
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(SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA)
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(PHI) (PHI) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
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(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
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(PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI)
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(PI) (SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
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(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Fri Apr 5 07:45:35 2019, MaxMem= 13421772800 cpu: 5.3
|
||
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11561144.
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IVT= 58370 IEndB= 58370 NGot= 13421772800 MDV= 13417026405
|
||
|
LenX= 13417026405 LenY= 13417013864
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -106.897328857502
|
||
|
DIIS: error= 5.28D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -106.897328857502 IErMin= 1 ErrMin= 5.28D-02
|
||
|
ErrMax= 5.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-01 BMatP= 2.15D-01
|
||
|
IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.323 Goal= None Shift= 0.000
|
||
|
GapD= 0.323 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.02D-03 MaxDP=6.03D-02 OVMax= 1.32D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -106.942293086346 Delta-E= -0.044964228844 Rises=F Damp=T
|
||
|
DIIS: error= 2.63D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -106.942293086346 IErMin= 2 ErrMin= 2.63D-02
|
||
|
ErrMax= 2.63D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-02 BMatP= 2.15D-01
|
||
|
IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
|
||
|
Coeff-Com: -0.269D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.198D+00 0.120D+01
|
||
|
Gap= 0.473 Goal= None Shift= 0.000
|
||
|
RMSDP=8.73D-04 MaxDP=2.69D-02 DE=-4.50D-02 OVMax= 5.96D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -106.982712766475 Delta-E= -0.040419680129 Rises=F Damp=F
|
||
|
DIIS: error= 3.29D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -106.982712766475 IErMin= 3 ErrMin= 3.29D-03
|
||
|
ErrMax= 3.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-04 BMatP= 2.84D-02
|
||
|
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.29D-02
|
||
|
Coeff-Com: -0.587D-01 0.657D-01 0.993D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.568D-01 0.635D-01 0.993D+00
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=1.26D-04 MaxDP=3.47D-03 DE=-4.04D-02 OVMax= 4.43D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -106.982958607501 Delta-E= -0.000245841025 Rises=F Damp=F
|
||
|
DIIS: error= 2.57D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -106.982958607501 IErMin= 4 ErrMin= 2.57D-04
|
||
|
ErrMax= 2.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 4.39D-04
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.57D-03
|
||
|
Coeff-Com: 0.137D-01-0.203D-01-0.177D+00 0.118D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.136D-01-0.202D-01-0.176D+00 0.118D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=2.21D-05 MaxDP=5.53D-04 DE=-2.46D-04 OVMax= 9.29D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -106.982961563205 Delta-E= -0.000002955704 Rises=F Damp=F
|
||
|
DIIS: error= 3.09D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -106.982961563205 IErMin= 5 ErrMin= 3.09D-05
|
||
|
ErrMax= 3.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-08 BMatP= 2.34D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.144D-02-0.177D-02-0.182D-01-0.472D-01 0.107D+01
|
||
|
Coeff: 0.144D-02-0.177D-02-0.182D-01-0.472D-01 0.107D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=3.57D-06 MaxDP=9.90D-05 DE=-2.96D-06 OVMax= 2.80D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -106.982961738147 Delta-E= -0.000000174942 Rises=F Damp=F
|
||
|
DIIS: error= 9.58D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -106.982961738147 IErMin= 6 ErrMin= 9.58D-06
|
||
|
ErrMax= 9.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.09D-09 BMatP= 9.77D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.807D-03 0.112D-02 0.110D-01-0.351D-01-0.348D+00 0.137D+01
|
||
|
Coeff: -0.807D-03 0.112D-02 0.110D-01-0.351D-01-0.348D+00 0.137D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=1.59D-06 MaxDP=4.12D-05 DE=-1.75D-07 OVMax= 1.23D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -106.982961756425 Delta-E= -0.000000018278 Rises=F Damp=F
|
||
|
DIIS: error= 1.32D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -106.982961756425 IErMin= 7 ErrMin= 1.32D-06
|
||
|
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-11 BMatP= 6.09D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.131D-03-0.177D-03-0.214D-02 0.982D-02 0.413D-01-0.270D+00
|
||
|
Coeff-Com: 0.122D+01
|
||
|
Coeff: 0.131D-03-0.177D-03-0.214D-02 0.982D-02 0.413D-01-0.270D+00
|
||
|
Coeff: 0.122D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=2.01D-07 MaxDP=6.14D-06 DE=-1.83D-08 OVMax= 1.13D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -106.982961756619 Delta-E= -0.000000000193 Rises=F Damp=F
|
||
|
DIIS: error= 1.13D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -106.982961756619 IErMin= 8 ErrMin= 1.13D-07
|
||
|
ErrMax= 1.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-13 BMatP= 9.06D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.862D-05 0.114D-04 0.179D-03-0.960D-03-0.163D-02 0.192D-01
|
||
|
Coeff-Com: -0.170D+00 0.115D+01
|
||
|
Coeff: -0.862D-05 0.114D-04 0.179D-03-0.960D-03-0.163D-02 0.192D-01
|
||
|
Coeff: -0.170D+00 0.115D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=1.88D-08 MaxDP=4.29D-07 DE=-1.93D-10 OVMax= 9.00D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -106.982961756620 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 1.70D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -106.982961756620 IErMin= 9 ErrMin= 1.70D-08
|
||
|
ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-14 BMatP= 5.73D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.145D-05-0.181D-05-0.403D-04 0.220D-03 0.292D-03-0.446D-02
|
||
|
Coeff-Com: 0.502D-01-0.419D+00 0.137D+01
|
||
|
Coeff: 0.145D-05-0.181D-05-0.403D-04 0.220D-03 0.292D-03-0.446D-02
|
||
|
Coeff: 0.502D-01-0.419D+00 0.137D+01
|
||
|
Gap= 0.466 Goal= None Shift= 0.000
|
||
|
RMSDP=2.70D-09 MaxDP=5.99D-08 DE=-1.85D-12 OVMax= 1.86D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -106.982961757 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.27D-08 -V/T= 2.0004
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.069355250283D+02 PE=-2.764145808615D+02 EE= 5.335831946584D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 07:45:36 2019, MaxMem= 13421772800 cpu: 18.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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= 7.59D-03 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 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 8.39D-04
|
||
|
Largest core mixing into a valence orbital is 2.49D-04
|
||
|
Largest valence mixing into a core orbital is 8.39D-04
|
||
|
Largest core mixing into a valence orbital is 2.49D-04
|
||
|
Range of M.O.s used for correlation: 3 92
|
||
|
NBasis= 92 NAE= 6 NBE= 6 NFC= 2 NFV= 0
|
||
|
NROrb= 90 NOA= 4 NOB= 4 NVA= 86 NVB= 86
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11181403D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11181403D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1807311677D-14
|
||
|
Leave Link 801 at Fri Apr 5 07:45:36 2019, MaxMem= 13421772800 cpu: 9.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421358197
|
||
|
LASXX= 356973 LTotXX= 356973 LenRXX= 356973
|
||
|
LTotAB= 372389 MaxLAS= 2197800 LenRXY= 2197800
|
||
|
NonZer= 2303640 LenScr= 3932160 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 6486933
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 4 LenV= 13421358197
|
||
|
LASXX= 356973 LTotXX= 356973 LenRXX= 2197800
|
||
|
LTotAB= 339707 MaxLAS= 2197800 LenRXY= 339707
|
||
|
NonZer= 2303640 LenScr= 3932160 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 6469667
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.8150057317D-02 E2= -0.3773682618D-01
|
||
|
alpha-beta T2 = 0.4221485945D-01 E2= -0.2115098753D+00
|
||
|
beta-beta T2 = 0.8150057317D-02 E2= -0.3773682618D-01
|
||
|
ANorm= 0.1028841569D+01
|
||
|
E2 = -0.2869835276D+00 EUMP2 = -0.10726994528425D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.10698296176D+03 E(PMP2)= -0.10726994528D+03
|
||
|
Leave Link 804 at Fri Apr 5 07:45:38 2019, MaxMem= 13421772800 cpu: 50.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
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=11504248.
|
||
|
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= 4278 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= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
MP4(R+Q)= -0.43417403D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.5881190D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2840626057
|
||
|
E3= 0.72926972D-02 EROMP3= -0.10726265259D+03
|
||
|
E4(SDQ)= -0.54834387D-02 ROMP4(SDQ)= -0.10726813603D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.28403257 E(Corr)= -107.26699433
|
||
|
NORM(A)= 0.10280597D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.8840855D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2824534057
|
||
|
DE(Corr)= -0.27653447 E(CORR)= -107.25949622 Delta= 7.50D-03
|
||
|
NORM(A)= 0.10273954D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3889446D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2834691003
|
||
|
DE(Corr)= -0.27805192 E(CORR)= -107.26101368 Delta=-1.52D-03
|
||
|
NORM(A)= 0.10278580D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.1225683D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2827249582
|
||
|
DE(Corr)= -0.27921231 E(CORR)= -107.26217406 Delta=-1.16D-03
|
||
|
NORM(A)= 0.10317665D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.0440736D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2834659280
|
||
|
DE(Corr)= -0.28686739 E(CORR)= -107.26982915 Delta=-7.66D-03
|
||
|
NORM(A)= 0.10295670D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 6.1798711D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833722645
|
||
|
DE(Corr)= -0.28319923 E(CORR)= -107.26616099 Delta= 3.67D-03
|
||
|
NORM(A)= 0.10296888D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.4167693D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833534008
|
||
|
DE(Corr)= -0.28335183 E(CORR)= -107.26631359 Delta=-1.53D-04
|
||
|
NORM(A)= 0.10297082D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 5.8198145D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833564248
|
||
|
DE(Corr)= -0.28335950 E(CORR)= -107.26632126 Delta=-7.67D-06
|
||
|
NORM(A)= 0.10297133D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.6868113D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833563134
|
||
|
DE(Corr)= -0.28335572 E(CORR)= -107.26631747 Delta= 3.79D-06
|
||
|
NORM(A)= 0.10297167D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.3377944D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833555376
|
||
|
DE(Corr)= -0.28335664 E(CORR)= -107.26631839 Delta=-9.18D-07
|
||
|
NORM(A)= 0.10297159D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 3.8497585D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833562907
|
||
|
DE(Corr)= -0.28335635 E(CORR)= -107.26631811 Delta= 2.82D-07
|
||
|
NORM(A)= 0.10297154D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 2.6884769D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833560409
|
||
|
DE(Corr)= -0.28335601 E(CORR)= -107.26631777 Delta= 3.44D-07
|
||
|
NORM(A)= 0.10297154D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 1.2271271D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833560659
|
||
|
DE(Corr)= -0.28335614 E(CORR)= -107.26631790 Delta=-1.29D-07
|
||
|
NORM(A)= 0.10297153D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 16 NAA= 6 NBB= 6.
|
||
|
Norm of the A-vectors is 4.9064898D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2833561100
|
||
|
DE(Corr)= -0.28335611 E(CORR)= -107.26631786 Delta= 3.14D-08
|
||
|
NORM(A)= 0.10297153D+01
|
||
|
CI/CC converged in 14 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 4.91D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 1.96D-02
|
||
|
Time for triples= 6763.58 seconds.
|
||
|
T4(CCSD)= -0.97430705D-02
|
||
|
T5(CCSD)= 0.86326795D-03
|
||
|
CCSD(T)= -0.10727519767D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 7189.7
|
||
|
(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 (SG) (SG) (SG) (SG) (PI) (PI)
|
||
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PHI) (PHI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG)
|
||
|
(SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
|
||
|
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (PHI) (PHI) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -26.11494 -2.43458 -1.37950 -0.49991 -0.47614
|
||
|
Alpha occ. eigenvalues -- -0.47614
|
||
|
Alpha virt. eigenvalues -- -0.01023 0.01653 0.01653 0.02248 0.02985
|
||
|
Alpha virt. eigenvalues -- 0.05493 0.05493 0.07416 0.10326 0.10326
|
||
|
Alpha virt. eigenvalues -- 0.11405 0.11405 0.11406 0.14828 0.16440
|
||
|
Alpha virt. eigenvalues -- 0.16440 0.23377 0.30348 0.30348 0.30717
|
||
|
Alpha virt. eigenvalues -- 0.30717 0.31341 0.31904 0.31904 0.32897
|
||
|
Alpha virt. eigenvalues -- 0.34229 0.34229 0.35132 0.35132 0.38968
|
||
|
Alpha virt. eigenvalues -- 0.45650 0.45650 0.48625 0.48625 0.56375
|
||
|
Alpha virt. eigenvalues -- 0.73376 0.81280 0.81280 0.82373 0.82373
|
||
|
Alpha virt. eigenvalues -- 0.88155 0.93957 0.93957 0.94067 0.94067
|
||
|
Alpha virt. eigenvalues -- 1.06777 1.06777 1.15762 1.18207 1.18207
|
||
|
Alpha virt. eigenvalues -- 1.18789 1.25852 1.25852 1.71400 1.74395
|
||
|
Alpha virt. eigenvalues -- 1.74395 2.25798 2.93026 3.04557 3.04557
|
||
|
Alpha virt. eigenvalues -- 3.05782 3.05782 3.07291 3.07291 3.23484
|
||
|
Alpha virt. eigenvalues -- 3.26090 3.26090 3.43841 3.43841 4.30682
|
||
|
Alpha virt. eigenvalues -- 5.63832 5.63832 5.88101 8.99219 8.99219
|
||
|
Alpha virt. eigenvalues -- 9.07153 9.07153 9.10208 9.10208 9.17067
|
||
|
Alpha virt. eigenvalues -- 9.53905 9.53905 9.60351 9.63488 9.63488
|
||
|
Alpha virt. eigenvalues -- 12.11906
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -26.11494 -2.43458 -1.37950 -0.49991 -0.47614
|
||
|
1 1 Li 1S 0.00010 0.75727 -0.05190 0.07369 0.00000
|
||
|
2 2S 0.00032 -0.28218 0.03595 -0.08280 0.00000
|
||
|
3 3S -0.00025 -0.06131 0.05543 -0.19688 0.00000
|
||
|
4 4S 0.00023 0.00258 -0.00828 0.02762 0.00000
|
||
|
5 5S -0.00009 -0.00024 0.00127 -0.00608 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.04982
|
||
|
8 6PZ -0.00081 -0.03593 0.03507 -0.13481 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
11 7PZ -0.00017 -0.02523 0.01948 -0.07041 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.00052
|
||
|
14 8PZ -0.00005 0.00724 -0.00791 0.02270 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
17 9PZ 0.00000 -0.00224 0.00261 -0.00807 0.00000
|
||
|
18 10D 0 -0.00033 -0.01363 0.01597 -0.04493 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01190
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00040 -0.00754 0.00516 -0.01570 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00247
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00003 0.00044 -0.00097 -0.00021 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00293
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00003 -0.00562 0.00811 -0.02344 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00085
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00035 -0.00010 -0.00118 0.00317 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00090
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.97655 -0.00628 -0.22184 -0.01413 0.00000
|
||
|
48 2S -0.00857 0.01030 0.53529 0.03793 0.00000
|
||
|
49 3S 0.04364 0.00338 0.15966 0.01354 0.00000
|
||
|
50 4S 0.00516 0.02884 0.36571 0.08322 0.00000
|
||
|
51 5S -0.00089 0.06187 -0.01292 0.14659 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.36165
|
||
|
54 6PZ -0.00037 -0.00555 -0.01058 0.36428 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.44525
|
||
|
57 7PZ 0.00028 -0.00657 -0.01721 0.44927 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.36399
|
||
|
60 8PZ -0.00078 -0.01950 -0.01520 0.33675 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.06955
|
||
|
63 9PZ 0.00070 -0.01383 0.01020 0.02053 0.00000
|
||
|
64 10D 0 0.00001 0.00030 0.00023 -0.00165 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00140
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00003 0.00204 0.00375 -0.00825 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00761
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00015 0.00208 0.00751 -0.02233 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01768
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00003 -0.00045 0.00044 -0.00095 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00057
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.00009 -0.00004 -0.00336 0.00763 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00576
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O V V V V
|
||
|
Eigenvalues -- -0.47614 -0.01023 0.01653 0.01653 0.02248
|
||
|
1 1 Li 1S 0.00000 -0.04392 0.00000 0.00000 -0.03745
|
||
|
2 2S 0.00000 0.05800 0.00000 0.00000 0.05439
|
||
|
3 3S 0.00000 0.01618 0.00000 0.00000 0.52678
|
||
|
4 4S 0.00000 0.24910 0.00000 0.00000 1.01275
|
||
|
5 5S 0.00000 0.61166 0.00000 0.00000 -0.54571
|
||
|
6 6PX 0.04982 0.00000 0.00465 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00465 0.00000
|
||
|
8 6PZ 0.00000 -0.05522 0.00000 0.00000 -0.02349
|
||
|
9 7PX 0.00018 0.00000 0.08827 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.08827 0.00000
|
||
|
11 7PZ 0.00000 -0.19237 0.00000 0.00000 0.59724
|
||
|
12 8PX -0.00052 0.00000 -0.43465 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.43465 0.00000
|
||
|
14 8PZ 0.00000 -0.13394 0.00000 0.00000 -1.21839
|
||
|
15 9PX -0.00016 0.00000 1.27933 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 1.27933 0.00000
|
||
|
17 9PZ 0.00000 -0.28541 0.00000 0.00000 1.52382
|
||
|
18 10D 0 0.00000 0.00973 0.00000 0.00000 -0.02240
|
||
|
19 10D+1 0.01190 0.00000 -0.00823 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00823 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.02016 0.00000 0.00000 0.24048
|
||
|
24 11D+1 0.00247 0.00000 0.01754 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.01754 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.07129 0.00000 0.00000 -0.09666
|
||
|
29 12D+1 -0.00293 0.00000 -0.16776 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.16776 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00029 0.00000 0.00000 -0.00881
|
||
|
34 13F+1 0.00085 0.00000 0.00899 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00899 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00022 0.00000 0.00000 0.05268
|
||
|
41 14F+1 -0.00090 0.00000 -0.01819 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.01819 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00448 0.00000 0.00000 0.00403
|
||
|
48 2S 0.00000 -0.01178 0.00000 0.00000 -0.01967
|
||
|
49 3S 0.00000 -0.00384 0.00000 0.00000 -0.00486
|
||
|
50 4S 0.00000 -0.01674 0.00000 0.00000 0.03882
|
||
|
51 5S 0.00000 0.04797 0.00000 0.00000 -0.89293
|
||
|
52 6PX 0.36165 0.00000 -0.01218 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 -0.01218 0.00000
|
||
|
54 6PZ 0.00000 0.00720 0.00000 0.00000 0.00542
|
||
|
55 7PX 0.44525 0.00000 -0.01186 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 -0.01186 0.00000
|
||
|
57 7PZ 0.00000 0.00889 0.00000 0.00000 0.00346
|
||
|
58 8PX 0.36399 0.00000 -0.02873 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 -0.02873 0.00000
|
||
|
60 8PZ 0.00000 0.01011 0.00000 0.00000 0.01171
|
||
|
61 9PX 0.06955 0.00000 0.06118 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.06118 0.00000
|
||
|
63 9PZ 0.00000 -0.02267 0.00000 0.00000 0.22129
|
||
|
64 10D 0 0.00000 -0.00018 0.00000 0.00000 -0.00032
|
||
|
65 10D+1 -0.00140 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 -0.00089 0.00000 0.00000 0.00065
|
||
|
70 11D+1 -0.00761 0.00000 -0.00043 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 -0.00043 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 -0.00129 0.00000 0.00000 -0.00739
|
||
|
75 12D+1 -0.01768 0.00000 0.00277 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00277 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00007 0.00000 0.00000 -0.00033
|
||
|
80 13F+1 -0.00057 0.00000 -0.00008 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00024 0.00000 0.00000 0.00162
|
||
|
87 14F+1 0.00576 0.00000 0.00021 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.02985 0.05493 0.05493 0.07416 0.10326
|
||
|
1 1 Li 1S -0.02668 0.00000 0.00000 -0.03539 0.00000
|
||
|
2 2S 0.02979 0.00000 0.00000 0.03284 0.00000
|
||
|
3 3S -0.19495 0.00000 0.00000 -0.98959 0.00000
|
||
|
4 4S 1.50861 0.00000 0.00000 0.46777 0.00000
|
||
|
5 5S -1.36446 0.00000 0.00000 -0.24582 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.08098 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.08098 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.05736 0.00000 0.00000 -0.10758 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.32035 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.32035 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.16670 0.00000 0.00000 -1.43475 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.83473 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.83473 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.09983 0.00000 0.00000 2.14341 0.00000
|
||
|
15 9PX 0.00000 0.00000 -1.31567 0.00000 0.00000
|
||
|
16 9PY 0.00000 -1.31567 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.52087 0.00000 0.00000 -1.18514 0.00000
|
||
|
18 10D 0 -0.01842 0.00000 0.00000 -0.09218 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.04769 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.04769 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.11752
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.12039 0.00000 0.00000 -0.07801 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.01584 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.01584 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.47465
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.24907 0.00000 0.00000 -0.61592 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.42531 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.42531 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 1.29535
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.02704 0.00000 0.00000 -0.01551 0.00000
|
||
|
34 13F+1 0.00000 0.00000 -0.00967 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00967 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01991
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.09815 0.00000 0.00000 -0.03222 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.02280 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.02280 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.09547
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S -0.00248 0.00000 0.00000 0.01180 0.00000
|
||
|
48 2S -0.00591 0.00000 0.00000 -0.02930 0.00000
|
||
|
49 3S 0.00047 0.00000 0.00000 -0.01026 0.00000
|
||
|
50 4S 0.07277 0.00000 0.00000 -0.04216 0.00000
|
||
|
51 5S -0.51126 0.00000 0.00000 1.31655 0.00000
|
||
|
52 6PX 0.00000 0.00000 -0.02582 0.00000 0.00000
|
||
|
53 6PY 0.00000 -0.02582 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00668 0.00000 0.00000 0.00847 0.00000
|
||
|
55 7PX 0.00000 0.00000 -0.03326 0.00000 0.00000
|
||
|
56 7PY 0.00000 -0.03326 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00606 0.00000 0.00000 0.02173 0.00000
|
||
|
58 8PX 0.00000 0.00000 -0.01621 0.00000 0.00000
|
||
|
59 8PY 0.00000 -0.01621 0.00000 0.00000 0.00000
|
||
|
60 8PZ -0.00204 0.00000 0.00000 -0.07671 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.12955 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.12955 0.00000 0.00000 0.00000
|
||
|
63 9PZ -0.12628 0.00000 0.00000 -0.26601 0.00000
|
||
|
64 10D 0 0.00006 0.00000 0.00000 -0.00010 0.00000
|
||
|
65 10D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.00057 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00063
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 -0.00170 0.00000 0.00000 -0.00322 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00198 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00198 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00101
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00764 0.00000 0.00000 0.02008 0.00000
|
||
|
75 12D+1 0.00000 0.00000 -0.01654 0.00000 0.00000
|
||
|
76 12D-1 0.00000 -0.01654 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00731
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00012 0.00000 0.00000 0.00084 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00080
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.00031 0.00000 0.00000 -0.00254 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00035 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00286
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.10326 0.11405 0.11405 0.11406 0.14828
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.03092 -0.05184
|
||
|
2 2S 0.00000 0.00000 0.00000 0.04355 0.09061
|
||
|
3 3S 0.00000 0.00000 0.00000 -1.70946 0.13418
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.45151 -3.26923
|
||
|
5 5S 0.00000 0.00000 0.00000 0.27924 0.80247
|
||
|
6 6PX 0.00000 0.03650 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.03650 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.09961 -0.12458
|
||
|
9 7PX 0.00000 0.44849 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.44849 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -2.20929 -3.15054
|
||
|
12 8PX 0.00000 0.86323 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.86323 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 2.25692 0.50773
|
||
|
15 9PX 0.00000 -0.42674 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.42674 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.87968 -0.12673
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.15386 0.07558
|
||
|
19 10D+1 0.00000 0.08197 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.08197 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.11752 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.77978 -0.67247
|
||
|
24 11D+1 0.00000 -0.13588 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.13588 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.47465 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 1.23316 -0.88429
|
||
|
29 12D+1 0.00000 1.43938 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 1.43938 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 1.29535 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.04259 0.09489
|
||
|
34 13F+1 0.00000 -0.01952 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.01952 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.01991 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.13214 -0.48434
|
||
|
41 14F+1 0.00000 0.12333 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.12333 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 -0.09547 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00747 -0.00822
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00058 0.07558
|
||
|
49 3S 0.00000 0.00000 0.00000 -0.00290 0.01501
|
||
|
50 4S 0.00000 0.00000 0.00000 -0.19435 -0.24278
|
||
|
51 5S 0.00000 0.00000 0.00000 2.24822 3.95416
|
||
|
52 6PX 0.00000 -0.02845 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 -0.02845 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00000 -0.01580 0.01374
|
||
|
55 7PX 0.00000 -0.05063 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 -0.05063 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00000 -0.01848 0.03432
|
||
|
58 8PX 0.00000 0.02927 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.02927 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.03818 -0.02026
|
||
|
61 9PX 0.00000 -0.99784 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 -0.99784 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.00000 -1.14445 0.34096
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00119 -0.00101
|
||
|
65 10D+1 0.00000 0.00100 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00100 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00063 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 -0.00845 0.00639
|
||
|
70 11D+1 0.00000 -0.00554 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.00554 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 -0.00101 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.03040 -0.02504
|
||
|
75 12D+1 0.00000 0.03367 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.03367 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00731 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00116 0.00059
|
||
|
80 13F+1 0.00000 0.00112 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00112 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 -0.00080 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00400 -0.00144
|
||
|
87 14F+1 0.00000 -0.00450 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 -0.00450 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00286 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.16440 0.16440 0.23377 0.30348 0.30348
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.08139 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.19145 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 4.53907 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.69849 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.34283 0.00000 0.00000
|
||
|
6 6PX 0.10200 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.10200 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.23398 0.00000 0.00000
|
||
|
9 7PX 1.97201 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 1.97201 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 2.39262 0.00000 0.00000
|
||
|
12 8PX -1.88157 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.88157 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.78474 0.00000 0.00000
|
||
|
15 9PX 0.83055 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.83055 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.64627 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.32666 0.00000 0.00000
|
||
|
19 10D+1 0.07176 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.07176 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.23031 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.23031
|
||
|
23 11D 0 0.00000 0.00000 -0.61842 0.00000 0.00000
|
||
|
24 11D+1 -0.26782 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.26782 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 1.44904 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.44904
|
||
|
28 12D 0 0.00000 0.00000 0.33222 0.00000 0.00000
|
||
|
29 12D+1 0.47624 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.47624 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.91666 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.91666
|
||
|
33 13F 0 0.00000 0.00000 0.10203 0.00000 0.00000
|
||
|
34 13F+1 0.03875 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.03875 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.12115 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.12115
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.13845 0.00000 0.00000
|
||
|
41 14F+1 0.06456 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.06456 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 -0.71147 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.71147
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.02951 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.05344 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.02203 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.27055 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -2.40160 0.00000 0.00000
|
||
|
52 6PX -0.05168 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 -0.05168 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.03143 0.00000 0.00000
|
||
|
55 7PX -0.05426 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 -0.05426 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.01182 0.00000 0.00000
|
||
|
58 8PX -0.12528 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 -0.12528 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.34604 0.00000 0.00000
|
||
|
61 9PX -0.48480 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 -0.48480 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 1.41937 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -0.00154 0.00000 0.00000
|
||
|
65 10D+1 0.00047 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00047 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00104 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00104
|
||
|
69 11D 0 0.00000 0.00000 0.01000 0.00000 0.00000
|
||
|
70 11D+1 -0.01326 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.01326 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 -0.00575 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00575
|
||
|
74 12D 0 0.00000 0.00000 -0.11763 0.00000 0.00000
|
||
|
75 12D+1 0.05925 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.05925 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.01782 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.01782
|
||
|
79 13F 0 0.00000 0.00000 -0.00261 0.00000 0.00000
|
||
|
80 13F+1 0.00102 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00102 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 -0.00111 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00111
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.01264 0.00000 0.00000
|
||
|
87 14F+1 -0.00368 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 -0.00368 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00330 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00330
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.30717 0.30717 0.31341 0.31904 0.31904
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.00985 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.07791 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.80209 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.34331 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.02139 0.00000 0.00000
|
||
|
6 6PX -0.06373 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.06373 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.03373 0.00000 0.00000
|
||
|
9 7PX -0.03178 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.03178 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.32122 0.00000 0.00000
|
||
|
12 8PX 0.19729 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.19729 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.94639 0.00000 0.00000
|
||
|
15 9PX -0.07811 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.07811 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.32946 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.05757 0.00000 0.00000
|
||
|
19 10D+1 0.09586 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.09586 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.08890 0.00000 0.00000
|
||
|
24 11D+1 -0.98889 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.98889 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.79029 0.00000 0.00000
|
||
|
29 12D+1 0.77278 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.77278 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.24375 0.00000 0.00000
|
||
|
34 13F+1 -0.23560 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.23560 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.26005
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.26005 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -1.02390 0.00000 0.00000
|
||
|
41 14F+1 1.00685 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 1.00685 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.16273
|
||
|
46 14F-3 0.00000 0.00000 0.00000 1.16273 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.00864 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 -0.03876 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00897 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 -0.11165 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -1.26053 0.00000 0.00000
|
||
|
52 6PX 0.01241 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.01241 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00759 0.00000 0.00000
|
||
|
55 7PX 0.02067 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.02067 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00544 0.00000 0.00000
|
||
|
58 8PX 0.06471 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.06471 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.10866 0.00000 0.00000
|
||
|
61 9PX -0.21437 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 -0.21437 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.76594 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00108 0.00000 0.00000
|
||
|
65 10D+1 -0.00083 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.00083 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 -0.01859 0.00000 0.00000
|
||
|
70 11D+1 0.01766 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.01766 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.05358 0.00000 0.00000
|
||
|
75 12D+1 -0.09139 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 -0.09139 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
80 13F+1 0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00032 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00174 0.00000 0.00000
|
||
|
87 14F+1 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00020
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00020 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.32897 0.34229 0.34229 0.35132 0.35132
|
||
|
1 1 Li 1S 0.03359 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.05041 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -6.16506 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.03281 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.16285 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.02484 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02484
|
||
|
8 6PZ -0.12064 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -3.40915 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -3.40915
|
||
|
11 7PZ -3.85390 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.14320 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.14320
|
||
|
14 8PZ 1.73195 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.06809 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.06809
|
||
|
17 9PZ -0.49114 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.19792 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.01112 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01112
|
||
|
21 10D+2 0.00000 0.00000 -0.13647 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.13647 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -1.88124 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -1.29377 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.29377
|
||
|
26 11D+2 0.00000 0.00000 1.10957 0.00000 0.00000
|
||
|
27 11D-2 0.00000 1.10957 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.90252 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -1.28768 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -1.28768
|
||
|
31 12D+2 0.00000 0.00000 -0.60087 0.00000 0.00000
|
||
|
32 12D-2 0.00000 -0.60087 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.21469 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.05379 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.05379
|
||
|
36 13F+2 0.00000 0.00000 -0.21462 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.21462 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.51125 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -1.02450 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -1.02450
|
||
|
43 14F+2 0.00000 0.00000 0.92180 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.92180 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00290 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.05213 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00945 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S -0.52588 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5S 6.66896 0.00000 0.00000 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 -0.09685 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.09685
|
||
|
54 6PZ 0.07539 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 -0.07423 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -0.07423
|
||
|
57 7PZ 0.09473 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 -0.34095 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -0.34095
|
||
|
60 8PZ 0.24929 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 5.10011 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 5.10011
|
||
|
63 9PZ -3.05540 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00399 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 -0.00356 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00356
|
||
|
67 10D+2 0.00000 0.00000 -0.00083 0.00000 0.00000
|
||
|
68 10D-2 0.00000 -0.00083 0.00000 0.00000 0.00000
|
||
|
69 11D 0 -0.04099 0.00000 0.00000 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.03736 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.03736
|
||
|
72 11D+2 0.00000 0.00000 0.02733 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.02733 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.13994 0.00000 0.00000 0.00000 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 -0.12148 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.12148
|
||
|
77 12D+2 0.00000 0.00000 -0.05207 0.00000 0.00000
|
||
|
78 12D-2 0.00000 -0.05207 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00318 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00042 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
82 13F+2 0.00000 0.00000 0.00337 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00337 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.00945 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 -0.00228 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00228
|
||
|
89 14F+2 0.00000 0.00000 -0.01405 0.00000 0.00000
|
||
|
90 14F-2 0.00000 -0.01405 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.38968 0.45650 0.45650 0.48625 0.48625
|
||
|
1 1 Li 1S 0.04537 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.23396 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -2.59391 0.00000 0.00000 0.00000 0.00000
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4 4S -3.29563 0.00000 0.00000 0.00000 0.00000
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5 5S 0.41822 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.29285 0.00000 0.00000 1.17414
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7 6PY 0.00000 0.00000 0.29285 1.17414 0.00000
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8 6PZ 0.22886 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 -4.21939 0.00000 0.00000 -0.84721
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10 7PY 0.00000 0.00000 -4.21939 -0.84721 0.00000
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12 8PX 0.00000 0.58586 0.00000 0.00000 1.12033
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13 8PY 0.00000 0.00000 0.58586 1.12033 0.00000
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14 8PZ 0.44151 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 -3.32245 0.97524 0.00000
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28 12D 0 -1.01136 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 -0.25112 -0.03423 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.04538 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.35332 0.00000 0.00000 -0.36986
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35 13F-1 0.00000 0.00000 0.35332 -0.36986 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 -1.59199 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 -2.07906 0.00000 0.00000 0.54868
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42 14F-1 0.00000 0.00000 -2.07906 0.54868 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 F 1S 0.02428 0.00000 0.00000 0.00000 0.00000
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48 2S -0.07537 0.00000 0.00000 0.00000 0.00000
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49 3S -0.02481 0.00000 0.00000 0.00000 0.00000
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50 4S -0.07019 0.00000 0.00000 0.00000 0.00000
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51 5S 9.07407 0.00000 0.00000 0.00000 0.00000
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52 6PX 0.00000 0.07510 0.00000 0.00000 -0.04081
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53 6PY 0.00000 0.00000 0.07510 -0.04081 0.00000
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54 6PZ -0.03061 0.00000 0.00000 0.00000 0.00000
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55 7PX 0.00000 0.05024 0.00000 0.00000 -0.09588
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56 7PY 0.00000 0.00000 0.05024 -0.09588 0.00000
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57 7PZ 0.02851 0.00000 0.00000 0.00000 0.00000
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58 8PX 0.00000 0.20958 0.00000 0.00000 0.30434
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59 8PY 0.00000 0.00000 0.20958 0.30434 0.00000
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60 8PZ -0.42297 0.00000 0.00000 0.00000 0.00000
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61 9PX 0.00000 4.73537 0.00000 0.00000 -1.01846
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62 9PY 0.00000 0.00000 4.73537 -1.01846 0.00000
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63 9PZ 2.21864 0.00000 0.00000 0.00000 0.00000
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65 10D+1 0.00000 -0.00041 0.00000 0.00000 -0.00748
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66 10D-1 0.00000 0.00000 -0.00041 -0.00748 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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69 11D 0 0.02507 0.00000 0.00000 0.00000 0.00000
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70 11D+1 0.00000 0.00439 0.00000 0.00000 0.02170
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71 11D-1 0.00000 0.00000 0.00439 0.02170 0.00000
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72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 12D 0 -0.06051 0.00000 0.00000 0.00000 0.00000
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76 12D-1 0.00000 0.00000 0.09142 -0.29391 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 13F 0 0.00048 0.00000 0.00000 0.00000 0.00000
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80 13F+1 0.00000 0.00819 0.00000 0.00000 -0.00322
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81 13F-1 0.00000 0.00000 0.00819 -0.00322 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 14F 0 -0.00237 0.00000 0.00000 0.00000 0.00000
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87 14F+1 0.00000 -0.02882 0.00000 0.00000 0.01950
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88 14F-1 0.00000 0.00000 -0.02882 0.01950 0.00000
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89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.56375 0.73376 0.81280 0.81280 0.82373
|
||
|
1 1 Li 1S 0.04620 0.08518 0.00000 0.00000 0.00000
|
||
|
2 2S -0.17289 -0.07284 0.00000 0.00000 0.00000
|
||
|
3 3S 3.18961 -5.86529 0.00000 0.00000 0.00000
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||
|
4 4S -1.08385 -0.78770 0.00000 0.00000 0.00000
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5 5S 0.05711 0.23776 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.01354
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|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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8 6PZ 0.18126 -0.71445 0.00000 0.00000 0.00000
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||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.39363
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||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 7PZ -0.12167 -3.50423 0.00000 0.00000 0.00000
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||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.06225
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||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
14 8PZ -0.72386 0.89492 0.00000 0.00000 0.00000
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||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02061
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.20954 -0.22867 0.00000 0.00000 0.00000
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||
|
18 10D 0 0.74921 1.49907 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -1.32256
|
||
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
21 10D+2 0.00000 0.00000 -1.63047 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 -1.63047 0.00000
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||
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23 11D 0 -2.00801 -2.25696 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 1.62526
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||
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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26 11D+2 0.00000 0.00000 1.66942 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 1.66942 0.00000
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28 12D 0 0.06481 0.55376 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.51632
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||
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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31 12D+2 0.00000 0.00000 -0.67058 0.00000 0.00000
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||
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32 12D-2 0.00000 0.00000 0.00000 -0.67058 0.00000
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33 13F 0 0.16678 0.35641 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.75486
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.31299 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.31299 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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40 14F 0 -1.15004 -0.11934 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.26859
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.13500 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 -0.13500 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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47 2 F 1S -0.07843 0.04578 0.00000 0.00000 0.00000
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||
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48 2S 0.07252 0.12796 0.00000 0.00000 0.00000
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||
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49 3S 0.05243 0.00298 0.00000 0.00000 0.00000
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||
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50 4S 1.02405 -2.06606 0.00000 0.00000 0.00000
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51 5S -1.96142 8.49410 0.00000 0.00000 0.00000
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||
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52 6PX 0.00000 0.00000 0.00000 0.00000 0.03084
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||
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53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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54 6PZ -0.02894 -0.12067 0.00000 0.00000 0.00000
|
||
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55 7PX 0.00000 0.00000 0.00000 0.00000 0.06039
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||
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56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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57 7PZ -0.06519 -0.13955 0.00000 0.00000 0.00000
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||
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58 8PX 0.00000 0.00000 0.00000 0.00000 -0.18506
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59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 8PZ 0.29073 0.25580 0.00000 0.00000 0.00000
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||
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61 9PX 0.00000 0.00000 0.00000 0.00000 -0.40868
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||
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62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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63 9PZ 2.71581 -2.29738 0.00000 0.00000 0.00000
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||
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64 10D 0 0.00002 -0.00263 0.00000 0.00000 0.00000
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65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00741
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||
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66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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67 10D+2 0.00000 0.00000 -0.00392 0.00000 0.00000
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||
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68 10D-2 0.00000 0.00000 0.00000 -0.00392 0.00000
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||
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69 11D 0 0.01129 -0.02946 0.00000 0.00000 0.00000
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||
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70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00210
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||
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71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 11D+2 0.00000 0.00000 0.00802 0.00000 0.00000
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73 11D-2 0.00000 0.00000 0.00000 0.00802 0.00000
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74 12D 0 -0.09948 -0.02315 0.00000 0.00000 0.00000
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||
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75 12D+1 0.00000 0.00000 0.00000 0.00000 0.13242
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||
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76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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77 12D+2 0.00000 0.00000 -0.08977 0.00000 0.00000
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||
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78 12D-2 0.00000 0.00000 0.00000 -0.08977 0.00000
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||
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79 13F 0 -0.00278 0.00544 0.00000 0.00000 0.00000
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||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00551
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||
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81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
82 13F+2 0.00000 0.00000 0.00167 0.00000 0.00000
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||
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83 13F-2 0.00000 0.00000 0.00000 0.00167 0.00000
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||
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84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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86 14F 0 0.00877 -0.01998 0.00000 0.00000 0.00000
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||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.01692
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
89 14F+2 0.00000 0.00000 -0.00218 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 -0.00218 0.00000
|
||
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91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.82373 0.88155 0.93957 0.93957 0.94067
|
||
|
1 1 Li 1S 0.00000 0.01425 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.08425 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -2.21641 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.52505 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.09353 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.01354 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.45327 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.39363 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -1.44680 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.06225 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.09998 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.02061 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.00590 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.37235 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -1.32256 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.30797
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.05084 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 1.62526 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.28846
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.38233 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.51632 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.10106
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 0.00000 1.41990 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.75486 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 0.00000 1.29759
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||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
38 13F+3 0.00000 0.00000 1.36498 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 1.36498 0.00000
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||
|
40 14F 0 0.00000 -0.88392 0.00000 0.00000 0.00000
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||
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
42 14F-1 -0.26859 0.00000 0.00000 0.00000 0.00000
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||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.75212
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||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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45 14F+3 0.00000 0.00000 -0.75939 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -0.75939 0.00000
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||
|
47 2 F 1S 0.00000 -0.00837 0.00000 0.00000 0.00000
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||
|
48 2S 0.00000 0.11009 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.02795 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 -1.16254 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 3.87573 0.00000 0.00000 0.00000
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||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
53 6PY 0.03084 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 -0.10977 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.06039 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00000 -0.08622 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
59 8PY -0.18506 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.00000 -0.20187 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
62 9PY -0.40868 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00000 -0.48004 0.00000 0.00000 0.00000
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||
|
64 10D 0 0.00000 0.00821 0.00000 0.00000 0.00000
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||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00741 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.01228
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||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
69 11D 0 0.00000 -0.04902 0.00000 0.00000 0.00000
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||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00210 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00045
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.30969 0.00000 0.00000 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.13242 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.09092
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00106 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 -0.00551 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 -0.01333
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00302 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00302 0.00000
|
||
|
86 14F 0 0.00000 -0.00817 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.01692 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.04608
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 -0.00807 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 -0.00807 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.94067 1.06777 1.06777 1.15762 1.18207
|
||
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.18837 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.16524 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 9.49355 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.82353 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.13496 0.00000
|
||
|
6 6PX 0.00000 0.86094 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.86094 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 3.54344 0.00000
|
||
|
9 7PX 0.00000 -1.63576 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -1.63576 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 4.00333 0.00000
|
||
|
12 8PX 0.00000 -0.00284 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.00284 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -1.26856 0.00000
|
||
|
15 9PX 0.00000 0.00882 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00882 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.39656 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 1.94024 0.00000
|
||
|
19 10D+1 0.00000 1.89544 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 1.89544 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.47017
|
||
|
22 10D-2 0.30797 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.94507 0.00000
|
||
|
24 11D+1 0.00000 -1.73098 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.73098 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.05900
|
||
|
27 11D-2 -0.28846 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.04369 0.00000
|
||
|
29 12D+1 0.00000 -0.16896 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.16896 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00649
|
||
|
32 12D-2 0.10106 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 1.08795 0.00000
|
||
|
34 13F+1 0.00000 2.01235 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 2.01235 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.76766
|
||
|
37 13F-2 1.29759 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 -0.06589 0.00000
|
||
|
41 14F+1 0.00000 -1.43089 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -1.43089 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.02878
|
||
|
44 14F-2 -0.75212 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.00000 0.05399 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.01769 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 -0.01798 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 -2.27266 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 -8.65526 0.00000
|
||
|
52 6PX 0.00000 -0.13063 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 -0.13063 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.11192 0.00000
|
||
|
55 7PX 0.00000 -0.11900 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 -0.11900 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.07009 0.00000
|
||
|
58 8PX 0.00000 -1.48563 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 -1.48563 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.00000 1.79456 0.00000
|
||
|
61 9PX 0.00000 2.30104 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 2.30104 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.00000 2.11224 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00000 -0.00942 0.00000
|
||
|
65 10D+1 0.00000 -0.00485 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 -0.00485 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.04376
|
||
|
68 10D-2 0.01228 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.09081 0.00000
|
||
|
70 11D+1 0.00000 -0.06233 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 -0.06233 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.15579
|
||
|
73 11D-2 0.00045 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 -0.72779 0.00000
|
||
|
75 12D+1 0.00000 0.65095 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.65095 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 1.39594
|
||
|
78 12D-2 0.09092 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 -0.01522 0.00000
|
||
|
80 13F+1 0.00000 0.01553 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.01553 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00674
|
||
|
83 13F-2 -0.01333 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.05453 0.00000
|
||
|
87 14F+1 0.00000 -0.06474 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 -0.06474 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 -0.02335
|
||
|
90 14F-2 0.04608 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.18207 1.18789 1.25852 1.25852 1.71400
|
||
|
1 1 Li 1S 0.00000 0.08690 0.00000 0.00000 -0.32948
|
||
|
2 2S 0.00000 -0.32795 0.00000 0.00000 -0.04355
|
||
|
3 3S 0.00000 1.14702 0.00000 0.00000 -7.89278
|
||
|
4 4S 0.00000 -0.60437 0.00000 0.00000 -0.89422
|
||
|
5 5S 0.00000 0.02450 0.00000 0.00000 0.13096
|
||
|
6 6PX 0.00000 0.00000 -0.76552 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.76552 0.00000
|
||
|
8 6PZ 0.00000 -0.34801 0.00000 0.00000 -1.91778
|
||
|
9 7PX 0.00000 0.00000 -0.79886 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.79886 0.00000
|
||
|
11 7PZ 0.00000 -0.45055 0.00000 0.00000 -5.04364
|
||
|
12 8PX 0.00000 0.00000 -0.16252 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.16252 0.00000
|
||
|
14 8PZ 0.00000 -0.30702 0.00000 0.00000 0.86325
|
||
|
15 9PX 0.00000 0.00000 0.06087 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.06087 0.00000
|
||
|
17 9PZ 0.00000 0.07219 0.00000 0.00000 -0.25447
|
||
|
18 10D 0 0.00000 -1.00842 0.00000 0.00000 0.33880
|
||
|
19 10D+1 0.00000 0.00000 -0.81255 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.81255 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.47017 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.19474 0.00000 0.00000 -2.11809
|
||
|
24 11D+1 0.00000 0.00000 0.04522 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.04522 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.05900 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.54202 0.00000 0.00000 -0.17285
|
||
|
29 12D+1 0.00000 0.00000 -0.49773 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.49773 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00649 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.17562 0.00000 0.00000 0.67960
|
||
|
34 13F+1 0.00000 0.00000 -0.11074 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.11074 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 -0.76766 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.19646 0.00000 0.00000 -0.80026
|
||
|
41 14F+1 0.00000 0.00000 -0.13160 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -0.13160 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.02878 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 -0.03363 0.00000 0.00000 0.00175
|
||
|
48 2S 0.00000 0.10155 0.00000 0.00000 0.06622
|
||
|
49 3S 0.00000 0.02906 0.00000 0.00000 0.01860
|
||
|
50 4S 0.00000 1.04823 0.00000 0.00000 -1.13160
|
||
|
51 5S 0.00000 -0.56345 0.00000 0.00000 11.18140
|
||
|
52 6PX 0.00000 0.00000 0.16259 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.16259 0.00000
|
||
|
54 6PZ 0.00000 0.02507 0.00000 0.00000 0.24370
|
||
|
55 7PX 0.00000 0.00000 0.43129 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.43129 0.00000
|
||
|
57 7PZ 0.00000 0.11759 0.00000 0.00000 0.90586
|
||
|
58 8PX 0.00000 0.00000 -0.51194 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 -0.51194 0.00000
|
||
|
60 8PZ 0.00000 -0.76320 0.00000 0.00000 -2.61408
|
||
|
61 9PX 0.00000 0.00000 1.72898 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 1.72898 0.00000
|
||
|
63 9PZ 0.00000 1.77581 0.00000 0.00000 -1.07226
|
||
|
64 10D 0 0.00000 -0.04373 0.00000 0.00000 0.01118
|
||
|
65 10D+1 0.00000 0.00000 -0.03946 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 -0.03946 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.04376 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.12163 0.00000 0.00000 -0.05653
|
||
|
70 11D+1 0.00000 0.00000 0.13223 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.13223 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 -0.15579 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 -1.19884 0.00000 0.00000 0.70714
|
||
|
75 12D+1 0.00000 0.00000 -1.34497 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 -1.34497 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 1.39594 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 -0.00465 0.00000 0.00000 0.00815
|
||
|
80 13F+1 0.00000 0.00000 -0.00567 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 -0.00567 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00674 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.01996 0.00000 0.00000 -0.02846
|
||
|
87 14F+1 0.00000 0.00000 0.02246 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.02246 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 -0.02335 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.74395 1.74395 2.25798 2.93026 3.04557
|
||
|
1 1 Li 1S 0.00000 0.00000 -0.34633 0.73961 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.51672 1.04959 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.13296 0.32613 0.00000
|
||
|
4 4S 0.00000 0.00000 0.26834 0.19368 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.13569 -0.01152 0.00000
|
||
|
6 6PX 0.00000 -1.74709 0.00000 0.00000 0.11173
|
||
|
7 6PY -1.74709 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.92780 -0.00153 0.00000
|
||
|
9 7PX 0.00000 0.10811 0.00000 0.00000 -1.00284
|
||
|
10 7PY 0.10811 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.40700 0.74385 0.00000
|
||
|
12 8PX 0.00000 0.21606 0.00000 0.00000 0.12537
|
||
|
13 8PY 0.21606 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.05573 -0.12475 0.00000
|
||
|
15 9PX 0.00000 -0.08979 0.00000 0.00000 -0.04858
|
||
|
16 9PY -0.08979 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.00837 0.05049 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.65201 0.18779 0.00000
|
||
|
19 10D+1 0.00000 -2.33431 0.00000 0.00000 0.33192
|
||
|
20 10D-1 -2.33431 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.61278 0.40880 0.00000
|
||
|
24 11D+1 0.00000 0.47734 0.00000 0.00000 -0.75222
|
||
|
25 11D-1 0.47734 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.09998 0.04429 0.00000
|
||
|
29 12D+1 0.00000 0.05915 0.00000 0.00000 -0.09847
|
||
|
30 12D-1 0.05915 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.08774 0.27811 0.00000
|
||
|
34 13F+1 0.00000 -1.38952 0.00000 0.00000 0.23053
|
||
|
35 13F-1 -1.38952 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.54188 0.08133 0.00000
|
||
|
41 14F+1 0.00000 0.36654 0.00000 0.00000 -0.37014
|
||
|
42 14F-1 0.36654 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.01291 0.00218 0.00000
|
||
|
48 2S 0.00000 0.00000 -1.69039 -0.02839 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.42422 -0.00368 0.00000
|
||
|
50 4S 0.00000 0.00000 4.38492 -0.44844 0.00000
|
||
|
51 5S 0.00000 0.00000 -1.40963 -0.42356 0.00000
|
||
|
52 6PX 0.00000 -0.19365 0.00000 0.00000 0.01981
|
||
|
53 6PY -0.19365 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 -0.01123 0.01649 0.00000
|
||
|
55 7PX 0.00000 -0.78589 0.00000 0.00000 0.01494
|
||
|
56 7PY -0.78589 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.01155 0.10674 0.00000
|
||
|
58 8PX 0.00000 3.38214 0.00000 0.00000 -0.24441
|
||
|
59 8PY 3.38214 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 -0.56429 -0.22046 0.00000
|
||
|
61 9PX 0.00000 -0.55681 0.00000 0.00000 1.21591
|
||
|
62 9PY -0.55681 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 1.28211 -0.39974 0.00000
|
||
|
64 10D 0 0.00000 0.00000 -0.00426 0.01083 0.00000
|
||
|
65 10D+1 0.00000 -0.02884 0.00000 0.00000 0.00010
|
||
|
66 10D-1 -0.02884 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 -0.12473 -0.47350 0.00000
|
||
|
70 11D+1 0.00000 0.11339 0.00000 0.00000 1.00712
|
||
|
71 11D-1 0.11339 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 -0.07226 0.53872 0.00000
|
||
|
75 12D+1 0.00000 -1.82750 0.00000 0.00000 -0.52066
|
||
|
76 12D-1 -1.82750 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 -0.00452 -0.12329 0.00000
|
||
|
80 13F+1 0.00000 0.00103 0.00000 0.00000 0.09853
|
||
|
81 13F-1 0.00103 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.02317 0.86063 0.00000
|
||
|
87 14F+1 0.00000 -0.01968 0.00000 0.00000 -0.70060
|
||
|
88 14F-1 -0.01968 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.04557 3.05782 3.05782 3.07291 3.07291
|
||
|
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.11173 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -1.00284 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.12537 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.04858 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.33192 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.09597 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.09597 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.75222 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.21024 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.21024 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.09847 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.06788 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.06788 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.23053 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.10180 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.10180 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.12782
|
||
|
39 13F-3 0.00000 0.00000 0.00000 -0.12782 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.37014 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.18571 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.18571 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.03210
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.03210 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.01981 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.01494 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY -0.24441 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 1.21591 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00144 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00144 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 1.00712 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 1.12466 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 1.12466 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 -0.52066 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 -0.67800 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 -0.67800 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.09853 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.07665 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.07665 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.16001
|
||
|
85 13F-3 0.00000 0.00000 0.00000 -0.16001 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 -0.70060 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 -0.54459 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.54459 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 1.09401
|
||
|
92 14F-3 0.00000 0.00000 0.00000 1.09401 0.00000
|
||
|
71 72 73 74 75
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.23484 3.26090 3.26090 3.43841 3.43841
|
||
|
1 1 Li 1S 0.23285 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00082 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.83554 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.11731 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.02078 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 1.10597 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 1.10597
|
||
|
8 6PZ -0.44006 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.01641 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.01641
|
||
|
11 7PZ 0.13501 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.03298 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.03298
|
||
|
14 8PZ -0.20898 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.00922 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00922
|
||
|
17 9PZ 0.05316 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.64136 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.26376 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.26376
|
||
|
21 10D+2 0.00000 0.31836 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.31836 0.00000 0.00000
|
||
|
23 11D 0 0.14093 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.39649 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.39649
|
||
|
26 11D+2 0.00000 -0.07115 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.07115 0.00000 0.00000
|
||
|
28 12D 0 -0.22014 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.15830 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.15830
|
||
|
31 12D+2 0.00000 0.03027 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.03027 0.00000 0.00000
|
||
|
33 13F 0 -0.17496 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.54443 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.54443
|
||
|
36 13F+2 0.00000 0.38025 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.38025 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.06848 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.17118 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.17118
|
||
|
43 14F+2 0.00000 -0.07295 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 -0.07295 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00533 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S -0.34395 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S -0.12581 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 1.58657 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5S -1.19639 0.00000 0.00000 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.11138 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.11138
|
||
|
54 6PZ -0.03185 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.10566 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.10566
|
||
|
57 7PZ 0.00187 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 -1.17466 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -1.17466
|
||
|
60 8PZ -0.34537 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 -0.17621 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -0.17621
|
||
|
63 9PZ 0.97894 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00796 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 -0.00557 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00557
|
||
|
67 10D+2 0.00000 0.00375 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00375 0.00000 0.00000
|
||
|
69 11D 0 1.27276 0.00000 0.00000 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 -0.94745 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.94745
|
||
|
72 11D+2 0.00000 0.68583 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.68583 0.00000 0.00000
|
||
|
74 12D 0 -0.91271 0.00000 0.00000 0.00000 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 1.47716 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 1.47716
|
||
|
77 12D+2 0.00000 -0.66302 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 -0.66302 0.00000 0.00000
|
||
|
79 13F 0 -0.04613 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.12191 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.12191
|
||
|
82 13F+2 0.00000 -0.13760 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 -0.13760 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.30882 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 -0.94120 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.94120
|
||
|
89 14F+2 0.00000 1.00634 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 1.00634 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
V V V V V
|
||
|
Eigenvalues -- 4.30682 5.63832 5.63832 5.88101 8.99219
|
||
|
1 1 Li 1S -1.51928 0.00000 0.00000 0.46558 0.00000
|
||
|
2 2S -2.53268 0.00000 0.00000 1.01785 0.00000
|
||
|
3 3S 4.41755 0.00000 0.00000 -3.92162 0.00000
|
||
|
4 4S -0.49361 0.00000 0.00000 -0.31294 0.00000
|
||
|
5 5S 0.04800 0.00000 0.00000 0.05273 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.55969 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.55969 0.00000 0.00000 0.00000
|
||
|
8 6PZ 2.49978 0.00000 0.00000 -1.31149 0.00000
|
||
|
9 7PX 0.00000 0.00000 -0.04866 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.04866 0.00000 0.00000 0.00000
|
||
|
11 7PZ 1.05448 0.00000 0.00000 -2.13627 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.13538 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.13538 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.38830 0.00000 0.00000 0.37021 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.05519 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.05519 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.10444 0.00000 0.00000 -0.10623 0.00000
|
||
|
18 10D 0 0.93880 0.00000 0.00000 0.00060 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.69275 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.69275 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.05262 0.00000 0.00000 -0.77506 0.00000
|
||
|
24 11D+1 0.00000 0.00000 -0.05254 0.00000 0.00000
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|
25 11D-1 0.00000 -0.05254 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.06387 0.00000 0.00000 -0.09318 0.00000
|
||
|
29 12D+1 0.00000 0.00000 -0.10553 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.10553 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.25260 0.00000 0.00000 0.27650 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.40250 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.40250 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.04794
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.11694 0.00000 0.00000 -0.27798 0.00000
|
||
|
41 14F+1 0.00000 0.00000 -0.06748 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.06748 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.01017
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S -0.03621 0.00000 0.00000 0.03144 0.00000
|
||
|
48 2S 0.39760 0.00000 0.00000 -0.03502 0.00000
|
||
|
49 3S 0.23403 0.00000 0.00000 -0.09410 0.00000
|
||
|
50 4S -1.66461 0.00000 0.00000 -0.22497 0.00000
|
||
|
51 5S -4.03631 0.00000 0.00000 5.37221 0.00000
|
||
|
52 6PX 0.00000 0.00000 -1.24107 0.00000 0.00000
|
||
|
53 6PY 0.00000 -1.24107 0.00000 0.00000 0.00000
|
||
|
54 6PZ -0.29762 0.00000 0.00000 -1.22281 0.00000
|
||
|
55 7PX 0.00000 0.00000 1.69101 0.00000 0.00000
|
||
|
56 7PY 0.00000 1.69101 0.00000 0.00000 0.00000
|
||
|
57 7PZ -0.04796 0.00000 0.00000 1.85420 0.00000
|
||
|
58 8PX 0.00000 0.00000 -1.68085 0.00000 0.00000
|
||
|
59 8PY 0.00000 -1.68085 0.00000 0.00000 0.00000
|
||
|
60 8PZ 1.94227 0.00000 0.00000 -2.07294 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.37794 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.37794 0.00000 0.00000 0.00000
|
||
|
63 9PZ 1.42600 0.00000 0.00000 -0.67074 0.00000
|
||
|
64 10D 0 -0.01616 0.00000 0.00000 -0.00652 0.00000
|
||
|
65 10D+1 0.00000 0.00000 -0.01413 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.01413 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.16477 0.00000 0.00000 -0.15378 0.00000
|
||
|
70 11D+1 0.00000 0.00000 -0.12818 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.12818 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 -1.06021 0.00000 0.00000 0.66922 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.56250 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.56250 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 -0.06322 0.00000 0.00000 -0.02696 0.00000
|
||
|
80 13F+1 0.00000 0.00000 -0.01376 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.01376 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 1.23987
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.74001 0.00000 0.00000 -0.22537 0.00000
|
||
|
87 14F+1 0.00000 0.00000 -0.13098 0.00000 0.00000
|
||
|
88 14F-1 0.00000 -0.13098 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 -0.61926
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
V V V V V
|
||
|
Eigenvalues -- 8.99219 9.07153 9.07153 9.10208 9.10208
|
||
|
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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.32303 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.32303
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.33884 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.33884
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.04700 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.04700
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.01730 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.01730
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.42453 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.42453
|
||
|
21 10D+2 0.00000 -0.12724 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.12724 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.34603 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.34603
|
||
|
26 11D+2 0.00000 0.07130 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.07130 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00396 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00396
|
||
|
31 12D+2 0.00000 -0.02541 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 -0.02541 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.20558 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.20558
|
||
|
36 13F+2 0.00000 -0.14954 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 -0.14954 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.04794 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 -0.16351 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.16351
|
||
|
43 14F+2 0.00000 0.06944 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.06944 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.01017 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 -0.04778 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.04778
|
||
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.11975 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.11975
|
||
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 -0.41151 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -0.41151
|
||
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.36808 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.36808
|
||
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 -0.27643 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.27643
|
||
|
67 10D+2 0.00000 -0.13926 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 -0.13926 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.13222 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.13222
|
||
|
72 11D+2 0.00000 0.06978 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.06978 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.21483 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.21483
|
||
|
77 12D+2 0.00000 0.05844 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.05844 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 1.22514 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 1.22514
|
||
|
82 13F+2 0.00000 1.24541 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 1.24541 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 1.23987 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 -0.67833 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.67833
|
||
|
89 14F+2 0.00000 -0.66579 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 -0.66579 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 -0.61926 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
V V V V V
|
||
|
Eigenvalues -- 9.17067 9.53905 9.53905 9.60351 9.63488
|
||
|
1 1 Li 1S 0.21345 0.00000 0.00000 0.07064 0.00000
|
||
|
2 2S 0.48360 0.00000 0.00000 0.27758 0.00000
|
||
|
3 3S -1.75377 0.00000 0.00000 -0.83473 0.00000
|
||
|
4 4S 0.00275 0.00000 0.00000 0.11104 0.00000
|
||
|
5 5S 0.01050 0.00000 0.00000 -0.00322 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.37408
|
||
|
8 6PZ -0.71505 0.00000 0.00000 -0.10686 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.25542
|
||
|
11 7PZ -0.76604 0.00000 0.00000 -0.19669 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.02989
|
||
|
14 8PZ 0.20274 0.00000 0.00000 0.12440 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.01320
|
||
|
17 9PZ -0.05940 0.00000 0.00000 -0.03318 0.00000
|
||
|
18 10D 0 -0.21900 0.00000 0.00000 0.17546 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.38127
|
||
|
21 10D+2 0.00000 0.00000 -0.05016 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.05016 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.21796 0.00000 0.00000 -0.10471 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04648
|
||
|
26 11D+2 0.00000 0.00000 -0.05523 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.05523 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00971 0.00000 0.00000 0.09347 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.08030
|
||
|
31 12D+2 0.00000 0.00000 0.01626 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.01626 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.10076 0.00000 0.00000 0.08550 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.14733
|
||
|
36 13F+2 0.00000 0.00000 -0.06656 0.00000 0.00000
|
||
|
37 13F-2 0.00000 -0.06656 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00324 0.00000 0.00000 -0.00573 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.02761
|
||
|
43 14F+2 0.00000 0.00000 -0.04517 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.04517 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.11316 0.00000 0.00000 -0.05404 0.00000
|
||
|
48 2S 0.21890 0.00000 0.00000 -0.10869 0.00000
|
||
|
49 3S -0.24791 0.00000 0.00000 0.12131 0.00000
|
||
|
50 4S 0.12263 0.00000 0.00000 -0.27633 0.00000
|
||
|
51 5S 2.00949 0.00000 0.00000 0.90173 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 -0.04868
|
||
|
54 6PZ -0.07287 0.00000 0.00000 -0.04900 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.13116
|
||
|
57 7PZ 0.19751 0.00000 0.00000 0.12785 0.00000
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -0.41124
|
||
|
60 8PZ -0.62578 0.00000 0.00000 -0.14510 0.00000
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -0.36120
|
||
|
63 9PZ -0.45515 0.00000 0.00000 -0.50076 0.00000
|
||
|
64 10D 0 -0.20852 0.00000 0.00000 1.19479 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 1.18467
|
||
|
67 10D+2 0.00000 0.00000 1.20030 0.00000 0.00000
|
||
|
68 10D-2 0.00000 1.20030 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.09084 0.00000 0.00000 -0.91415 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.92404
|
||
|
72 11D+2 0.00000 0.00000 -0.86621 0.00000 0.00000
|
||
|
73 11D-2 0.00000 -0.86621 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.23449 0.00000 0.00000 0.55474 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.70090
|
||
|
77 12D+2 0.00000 0.00000 0.42775 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.42775 0.00000 0.00000 0.00000
|
||
|
79 13F 0 1.24404 0.00000 0.00000 0.24384 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.31648
|
||
|
82 13F+2 0.00000 0.00000 0.15749 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.15749 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.73182 0.00000 0.00000 -0.17360 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.23258
|
||
|
89 14F+2 0.00000 0.00000 -0.10697 0.00000 0.00000
|
||
|
90 14F-2 0.00000 -0.10697 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
V V
|
||
|
Eigenvalues -- 9.63488 12.11906
|
||
|
1 1 Li 1S 0.00000 0.24812
|
||
|
2 2S 0.00000 0.46687
|
||
|
3 3S 0.00000 -0.82408
|
||
|
4 4S 0.00000 0.28737
|
||
|
5 5S 0.00000 -0.10124
|
||
|
6 6PX 0.37408 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -1.16329
|
||
|
9 7PX 0.25542 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.33520
|
||
|
12 8PX -0.02989 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.00443
|
||
|
15 9PX 0.01320 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.01077
|
||
|
18 10D 0 0.00000 -0.59464
|
||
|
19 10D+1 0.38127 0.00000
|
||
|
20 10D-1 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.35406
|
||
|
24 11D+1 0.04648 0.00000
|
||
|
25 11D-1 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.05733
|
||
|
29 12D+1 0.08030 0.00000
|
||
|
30 12D-1 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.09431
|
||
|
34 13F+1 0.14733 0.00000
|
||
|
35 13F-1 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.30395
|
||
|
41 14F+1 0.02761 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 -1.37490
|
||
|
48 2S 0.00000 -3.90088
|
||
|
49 3S 0.00000 2.53231
|
||
|
50 4S 0.00000 4.05486
|
||
|
51 5S 0.00000 -0.33265
|
||
|
52 6PX -0.04868 0.00000
|
||
|
53 6PY 0.00000 0.00000
|
||
|
54 6PZ 0.00000 -0.04858
|
||
|
55 7PX 0.13116 0.00000
|
||
|
56 7PY 0.00000 0.00000
|
||
|
57 7PZ 0.00000 0.18402
|
||
|
58 8PX -0.41124 0.00000
|
||
|
59 8PY 0.00000 0.00000
|
||
|
60 8PZ 0.00000 -0.94431
|
||
|
61 9PX -0.36120 0.00000
|
||
|
62 9PY 0.00000 0.00000
|
||
|
63 9PZ 0.00000 0.58298
|
||
|
64 10D 0 0.00000 -0.09028
|
||
|
65 10D+1 1.18467 0.00000
|
||
|
66 10D-1 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.10295
|
||
|
70 11D+1 -0.92404 0.00000
|
||
|
71 11D-1 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.16093
|
||
|
75 12D+1 0.70090 0.00000
|
||
|
76 12D-1 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.14551
|
||
|
80 13F+1 0.31648 0.00000
|
||
|
81 13F-1 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000
|
||
|
86 14F 0 0.00000 -0.19979
|
||
|
87 14F+1 -0.23258 0.00000
|
||
|
88 14F-1 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58157
|
||
|
2 2S -0.22165 0.08777
|
||
|
3 3S -0.06381 0.03559 0.04559
|
||
|
4 4S 0.00442 -0.00331 -0.00606 0.00084
|
||
|
5 5S -0.00070 0.00062 0.00128 -0.00018 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.03896 0.02256 0.03069 -0.00411 0.00087
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.02531 0.01365 0.01649 -0.00217 0.00046
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00757 -0.00421 -0.00535 0.00071 -0.00015
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00243 0.00139 0.00187 -0.00025 0.00005
|
||
|
18 10D 0 -0.01446 0.00814 0.01057 -0.00141 0.00030
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00713 0.00361 0.00384 -0.00050 0.00010
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00037 -0.00014 -0.00004 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00640 0.00382 0.00541 -0.00073 0.00015
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00022 -0.00028 -0.00068 0.00010 -0.00002
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00582 -0.00472 -0.00937 0.00165 -0.00028
|
||
|
48 2S -0.01719 0.01320 0.02158 -0.00336 0.00045
|
||
|
49 3S -0.00473 0.00368 0.00597 -0.00093 0.00012
|
||
|
50 4S 0.00899 -0.00188 0.00212 -0.00065 -0.00005
|
||
|
51 5S 0.05832 -0.03006 -0.03337 0.00432 -0.00092
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.02319 -0.02898 -0.07196 0.01014 -0.00223
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.02903 -0.03596 -0.08900 0.01254 -0.00275
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.01084 -0.02293 -0.06595 0.00938 -0.00206
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ -0.00949 0.00257 -0.00263 0.00045 -0.00011
|
||
|
64 10D 0 0.00009 0.00006 0.00032 -0.00005 0.00001
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00074 0.00024 0.00171 -0.00025 0.00005
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 -0.00046 0.00153 0.00469 -0.00067 0.00014
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 -0.00044 0.00022 0.00024 -0.00003 0.00001
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00071 -0.00074 -0.00169 0.00024 -0.00005
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00248
|
||
|
7 6PY 0.00000 0.00248
|
||
|
8 6PZ 0.00000 0.00000 0.02070
|
||
|
9 7PX 0.00001 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.01108 0.00000 0.00000
|
||
|
12 8PX -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00360 0.00000 0.00000
|
||
|
15 9PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00126 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00711 0.00000 0.00000
|
||
|
19 10D+1 0.00059 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00257 0.00000 0.00000
|
||
|
24 11D+1 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00012 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
29 12D+1 -0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.00015 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00365 0.00000 0.00000
|
||
|
34 13F+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.00046 0.00000 0.00000
|
||
|
41 14F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 -0.00644 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.01330 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00362 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00057 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -0.02244 0.00000 0.00000
|
||
|
52 6PX 0.01802 0.00000 0.00000 0.00007 0.00000
|
||
|
53 6PY 0.00000 0.01802 0.00000 0.00000 0.00007
|
||
|
54 6PZ 0.00000 0.00000 -0.04928 0.00000 0.00000
|
||
|
55 7PX 0.02218 0.00000 0.00000 0.00008 0.00000
|
||
|
56 7PY 0.00000 0.02218 0.00000 0.00000 0.00008
|
||
|
57 7PZ 0.00000 0.00000 -0.06093 0.00000 0.00000
|
||
|
58 8PX 0.01813 0.00000 0.00000 0.00007 0.00000
|
||
|
59 8PY 0.00000 0.01813 0.00000 0.00000 0.00007
|
||
|
60 8PZ 0.00000 0.00000 -0.04523 0.00000 0.00000
|
||
|
61 9PX 0.00346 0.00000 0.00000 0.00001 0.00000
|
||
|
62 9PY 0.00000 0.00346 0.00000 0.00000 0.00001
|
||
|
63 9PZ 0.00000 0.00000 -0.00191 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
65 10D+1 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00117 0.00000 0.00000
|
||
|
70 11D+1 -0.00038 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 -0.00038 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00320 0.00000 0.00000
|
||
|
75 12D+1 -0.00088 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 -0.00088 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
80 13F+1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 -0.00114 0.00000 0.00000
|
||
|
87 14F+1 0.00029 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00029 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.00597
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00194 0.00000 0.00000 0.00063
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00068 0.00000 0.00000 -0.00022 0.00000
|
||
|
18 10D 0 0.00382 0.00000 0.00000 -0.00125 0.00000
|
||
|
19 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
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||
|
71 11D-1 0.00000 0.00000 -0.00275 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 -0.00324 0.00000 0.00000 -0.00823 0.00000
|
||
|
75 12D+1 0.00000 -0.00639 0.00000 0.00000 -0.00787
|
||
|
76 12D-1 0.00000 0.00000 -0.00639 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 -0.00017 0.00000 0.00000 -0.00035 0.00000
|
||
|
80 13F+1 0.00000 -0.00021 0.00000 0.00000 -0.00026
|
||
|
81 13F-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00116 0.00000 0.00000 0.00281 0.00000
|
||
|
87 14F+1 0.00000 0.00208 0.00000 0.00000 0.00256
|
||
|
88 14F-1 0.00000 0.00000 0.00208 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 7PY 0.19825
|
||
|
57 7PZ 0.00000 0.20218
|
||
|
58 8PX 0.00000 0.00000 0.13249
|
||
|
59 8PY 0.16207 0.00000 0.00000 0.13249
|
||
|
60 8PZ 0.00000 0.15168 0.00000 0.00000 0.11402
|
||
|
61 9PX 0.00000 0.00000 0.02532 0.00000 0.00000
|
||
|
62 9PY 0.03097 0.00000 0.00000 0.02532 0.00000
|
||
|
63 9PZ 0.00000 0.00914 0.00000 0.00000 0.00703
|
||
|
64 10D 0 0.00000 -0.00075 0.00000 0.00000 -0.00056
|
||
|
65 10D+1 0.00000 0.00000 -0.00051 0.00000 0.00000
|
||
|
66 10D-1 -0.00062 0.00000 0.00000 -0.00051 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 -0.00379 0.00000 0.00000 -0.00288
|
||
|
70 11D+1 0.00000 0.00000 -0.00277 0.00000 0.00000
|
||
|
71 11D-1 -0.00339 0.00000 0.00000 -0.00277 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 -0.01018 0.00000 0.00000 -0.00768
|
||
|
75 12D+1 0.00000 0.00000 -0.00643 0.00000 0.00000
|
||
|
76 12D-1 -0.00787 0.00000 0.00000 -0.00643 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 -0.00043 0.00000 0.00000 -0.00032
|
||
|
80 13F+1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
81 13F-1 -0.00026 0.00000 0.00000 -0.00021 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00348 0.00000 0.00000 0.00262
|
||
|
87 14F+1 0.00000 0.00000 0.00210 0.00000 0.00000
|
||
|
88 14F-1 0.00256 0.00000 0.00000 0.00210 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 9PX 0.00484
|
||
|
62 9PY 0.00000 0.00484
|
||
|
63 9PZ 0.00000 0.00000 0.00072
|
||
|
64 10D 0 0.00000 0.00000 -0.00004 0.00000
|
||
|
65 10D+1 -0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 -0.00016 0.00002 0.00000
|
||
|
70 11D+1 -0.00053 0.00000 0.00000 0.00000 0.00001
|
||
|
71 11D-1 0.00000 -0.00053 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 -0.00041 0.00004 0.00000
|
||
|
75 12D+1 -0.00123 0.00000 0.00000 0.00000 0.00002
|
||
|
76 12D-1 0.00000 -0.00123 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
80 13F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00012 -0.00001 0.00000
|
||
|
87 14F+1 0.00040 0.00000 0.00000 0.00000 -0.00001
|
||
|
88 14F-1 0.00000 0.00040 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 10D-1 0.00000
|
||
|
67 10D+2 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.00009
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
71 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
76 12D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
88 14F-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 11D-1 0.00006
|
||
|
72 11D+2 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00056
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
76 12D-1 0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00020 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
88 14F-1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 12D-1 0.00031
|
||
|
77 12D+2 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 -0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 13F-1 0.00000
|
||
|
82 13F+2 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 14F 0 0.00007
|
||
|
87 14F+1 0.00000 0.00003
|
||
|
88 14F-1 0.00000 0.00000 0.00003
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
91 14F+3 0.00000
|
||
|
92 14F-3 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 0.58157
|
||
|
2 2S -0.22165 0.08777
|
||
|
3 3S -0.06381 0.03559 0.04559
|
||
|
4 4S 0.00442 -0.00331 -0.00606 0.00084
|
||
|
5 5S -0.00070 0.00062 0.00128 -0.00018 0.00004
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.03896 0.02256 0.03069 -0.00411 0.00087
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.02531 0.01365 0.01649 -0.00217 0.00046
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00757 -0.00421 -0.00535 0.00071 -0.00015
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00243 0.00139 0.00187 -0.00025 0.00005
|
||
|
18 10D 0 -0.01446 0.00814 0.01057 -0.00141 0.00030
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00713 0.00361 0.00384 -0.00050 0.00010
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00037 -0.00014 -0.00004 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00640 0.00382 0.00541 -0.00073 0.00015
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00022 -0.00028 -0.00068 0.00010 -0.00002
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00582 -0.00472 -0.00937 0.00165 -0.00028
|
||
|
48 2S -0.01719 0.01320 0.02158 -0.00336 0.00045
|
||
|
49 3S -0.00473 0.00368 0.00597 -0.00093 0.00012
|
||
|
50 4S 0.00899 -0.00188 0.00212 -0.00065 -0.00005
|
||
|
51 5S 0.05832 -0.03006 -0.03337 0.00432 -0.00092
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.02319 -0.02898 -0.07196 0.01014 -0.00223
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ 0.02903 -0.03596 -0.08900 0.01254 -0.00275
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ 0.01084 -0.02293 -0.06595 0.00938 -0.00206
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ -0.00949 0.00257 -0.00263 0.00045 -0.00011
|
||
|
64 10D 0 0.00009 0.00006 0.00032 -0.00005 0.00001
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00074 0.00024 0.00171 -0.00025 0.00005
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 -0.00046 0.00153 0.00469 -0.00067 0.00014
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 -0.00044 0.00022 0.00024 -0.00003 0.00001
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 13F-1 0.00000
|
||
|
82 13F+2 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 14F 0 0.00007
|
||
|
87 14F+1 0.00000 0.00003
|
||
|
88 14F-1 0.00000 0.00000 0.00003
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
91 14F+3 0.00000
|
||
|
92 14F-3 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Li 1S 1.16315
|
||
|
2 2S 0.35132 0.17555
|
||
|
3 3S -0.02848 -0.03515 0.09118
|
||
|
4 4S 0.00099 0.00177 -0.01020 0.00168
|
||
|
5 5S -0.00006 -0.00013 0.00113 -0.00026 0.00008
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00002 -0.00052 0.00007 -0.00001
|
||
|
48 2S -0.00021 -0.00127 0.00959 -0.00112 0.00007
|
||
|
49 3S 0.00000 -0.00011 0.00133 -0.00015 0.00001
|
||
|
50 4S 0.00101 0.00059 0.00178 -0.00044 -0.00002
|
||
|
51 5S 0.01396 0.01667 -0.04621 0.00560 -0.00067
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ -0.00002 -0.00077 0.00287 -0.00011 0.00000
|
||
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PZ -0.00102 -0.00643 0.01608 -0.00067 0.00002
|
||
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8PZ -0.00376 -0.01672 0.03989 -0.00198 0.00006
|
||
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 9PZ 0.00347 0.00201 0.00308 -0.00028 0.00001
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00006 -0.00006 0.00008 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 -0.00023 -0.00129 0.00099 -0.00002 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.00014 -0.00024 0.00002 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00496
|
||
|
7 6PY 0.00000 0.00496
|
||
|
8 6PZ 0.00000 0.00000 0.04139
|
||
|
9 7PX 0.00001 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.01421 0.00000 0.00000
|
||
|
12 8PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00198 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 0.00000 0.00000 -0.00061 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00000 0.00933 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 0.00135 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
51 5S 0.00000 0.00000 -0.01976 0.00000 0.00000
|
||
|
52 6PX 0.00095 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00095 0.00000 0.00000 0.00000
|
||
|
54 6PZ 0.00000 0.00000 0.00523 0.00000 0.00000
|
||
|
55 7PX 0.00526 0.00000 0.00000 0.00002 0.00000
|
||
|
56 7PY 0.00000 0.00526 0.00000 0.00000 0.00002
|
||
|
57 7PZ 0.00000 0.00000 0.02514 0.00000 0.00000
|
||
|
58 8PX 0.01298 0.00000 0.00000 0.00004 0.00000
|
||
|
59 8PY 0.00000 0.01298 0.00000 0.00000 0.00004
|
||
|
60 8PZ 0.00000 0.00000 0.03045 0.00000 0.00000
|
||
|
61 9PX 0.00332 0.00000 0.00000 0.00002 0.00000
|
||
|
62 9PY 0.00000 0.00332 0.00000 0.00000 0.00002
|
||
|
63 9PZ 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
70 11D+1 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
75 12D+1 0.00075 0.00000 0.00000 0.00000 0.00000
|
||
|
76 12D-1 0.00000 0.00075 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
87 14F+1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.01195
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.00286 0.00000 0.00000 0.00126
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00054 0.00000 0.00000 -0.00036 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S -0.00024 0.00000 0.00000 0.00004 0.00000
|
||
|
48 2S 0.00417 0.00000 0.00000 -0.00077 0.00000
|
||
|
49 3S 0.00059 0.00000 0.00000 -0.00011 0.00000
|
||
|
50 4S 0.00052 0.00000 0.00000 -0.00036 0.00000
|
||
|
51 5S -0.01486 0.00000 0.00000 0.00315 0.00000
|
||
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PZ -0.00005 0.00000 0.00000 0.00009 0.00000
|
||
|
55 7PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
56 7PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
57 7PZ -0.00049 0.00000 0.00000 0.00052 0.00000
|
||
|
58 8PX 0.00000 -0.00006 0.00000 0.00000 -0.00001
|
||
|
59 8PY 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
60 8PZ -0.00303 0.00000 0.00000 0.00164 0.00000
|
||
|
61 9PX 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
||
|
62 9PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
63 9PZ -0.00059 0.00000 0.00000 0.00022 0.00000
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 9PX 0.00967
|
||
|
62 9PY 0.00000 0.00967
|
||
|
63 9PZ 0.00000 0.00000 0.00143
|
||
|
64 10D 0 0.00000 0.00000 0.00000 0.00001
|
||
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 10D-1 0.00000
|
||
|
67 10D+2 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00000 0.00000 0.00000 0.00017
|
||
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
71 11D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
76 12D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 11D-1 0.00012
|
||
|
72 11D+2 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00000 0.00000 0.00000 0.00112
|
||
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
||
|
76 12D-1 0.00017 0.00000 0.00000 0.00000 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 12D-1 0.00062
|
||
|
77 12D+2 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 13F-1 0.00000
|
||
|
82 13F+2 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 14F 0 0.00014
|
||
|
87 14F+1 0.00000 0.00007
|
||
|
88 14F-1 0.00000 0.00000 0.00007
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
91 14F+3 0.00000
|
||
|
92 14F-3 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Li 1S 1.50003 0.75002 0.75002 0.00000
|
||
|
2 2S 0.48577 0.24288 0.24288 0.00000
|
||
|
3 3S 0.04747 0.02374 0.02374 0.00000
|
||
|
4 4S -0.00515 -0.00257 -0.00257 0.00000
|
||
|
5 5S 0.00023 0.00012 0.00012 0.00000
|
||
|
6 6PX 0.02838 0.01419 0.01419 0.00000
|
||
|
7 6PY 0.02838 0.01419 0.01419 0.00000
|
||
|
8 6PZ 0.10591 0.05296 0.05296 0.00000
|
||
|
9 7PX 0.00009 0.00005 0.00005 0.00000
|
||
|
10 7PY 0.00009 0.00005 0.00005 0.00000
|
||
|
11 7PZ 0.00946 0.00473 0.00473 0.00000
|
||
|
12 8PX -0.00014 -0.00007 -0.00007 0.00000
|
||
|
13 8PY -0.00014 -0.00007 -0.00007 0.00000
|
||
|
14 8PZ 0.00050 0.00025 0.00025 0.00000
|
||
|
15 9PX -0.00002 -0.00001 -0.00001 0.00000
|
||
|
16 9PY -0.00002 -0.00001 -0.00001 0.00000
|
||
|
17 9PZ -0.00027 -0.00014 -0.00014 0.00000
|
||
|
18 10D 0 0.01590 0.00795 0.00795 0.00000
|
||
|
19 10D+1 0.00928 0.00464 0.00464 0.00000
|
||
|
20 10D-1 0.00928 0.00464 0.00464 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00227 -0.00114 -0.00114 0.00000
|
||
|
24 11D+1 0.00159 0.00079 0.00079 0.00000
|
||
|
25 11D-1 0.00159 0.00079 0.00079 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00037 -0.00018 -0.00018 0.00000
|
||
|
29 12D+1 -0.00100 -0.00050 -0.00050 0.00000
|
||
|
30 12D-1 -0.00100 -0.00050 -0.00050 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00047 -0.00024 -0.00024 0.00000
|
||
|
34 13F+1 0.00068 0.00034 0.00034 0.00000
|
||
|
35 13F-1 0.00068 0.00034 0.00034 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00077 0.00039 0.00039 0.00000
|
||
|
41 14F+1 -0.00046 -0.00023 -0.00023 0.00000
|
||
|
42 14F-1 -0.00046 -0.00023 -0.00023 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 F 1S 1.96280 0.98140 0.98140 0.00000
|
||
|
48 2S 1.03811 0.51906 0.51906 0.00000
|
||
|
49 3S 0.25836 0.12918 0.12918 0.00000
|
||
|
50 4S 0.67278 0.33639 0.33639 0.00000
|
||
|
51 5S 0.01634 0.00817 0.00817 0.00000
|
||
|
52 6PX 0.50926 0.25463 0.25463 0.00000
|
||
|
53 6PY 0.50926 0.25463 0.25463 0.00000
|
||
|
54 6PZ 0.51865 0.25933 0.25933 0.00000
|
||
|
55 7PX 0.81683 0.40841 0.40841 0.00000
|
||
|
56 7PY 0.81683 0.40841 0.40841 0.00000
|
||
|
57 7PZ 0.83344 0.41672 0.41672 0.00000
|
||
|
58 8PX 0.57392 0.28696 0.28696 0.00000
|
||
|
59 8PY 0.57392 0.28696 0.28696 0.00000
|
||
|
60 8PZ 0.51925 0.25963 0.25963 0.00000
|
||
|
61 9PX 0.05932 0.02966 0.02966 0.00000
|
||
|
62 9PY 0.05932 0.02966 0.02966 0.00000
|
||
|
63 9PZ 0.02164 0.01082 0.01082 0.00000
|
||
|
64 10D 0 0.00004 0.00002 0.00002 0.00000
|
||
|
65 10D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
66 10D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
67 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
69 11D 0 0.00068 0.00034 0.00034 0.00000
|
||
|
70 11D+1 0.00042 0.00021 0.00021 0.00000
|
||
|
71 11D-1 0.00042 0.00021 0.00021 0.00000
|
||
|
72 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
74 12D 0 0.00052 0.00026 0.00026 0.00000
|
||
|
75 12D+1 0.00171 0.00085 0.00085 0.00000
|
||
|
76 12D-1 0.00171 0.00085 0.00085 0.00000
|
||
|
77 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
79 13F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
80 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
81 13F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
82 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
85 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
86 14F 0 -0.00013 -0.00007 -0.00007 0.00000
|
||
|
87 14F+1 0.00014 0.00007 0.00007 0.00000
|
||
|
88 14F-1 0.00014 0.00007 0.00007 0.00000
|
||
|
89 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
91 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
92 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Li 2.087712 0.146612
|
||
|
2 F 0.146612 9.619065
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Li 0.000000 0.000000
|
||
|
2 F 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Li 0.765676 0.000000
|
||
|
2 F -0.765676 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 0.765676 0.000000
|
||
|
2 F -0.765676 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 30.6370
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -6.4586 Tot= 6.4586
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -7.0390 YY= -7.0390 ZZ= -0.7081
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -2.1103 YY= -2.1103 ZZ= 4.2206
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -12.7671 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -1.6896 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.6896 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -5.9942 YYYY= -5.9942 ZZZZ= -5.4979 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -1.9981 XXZZ= -3.3454 YYZZ= -3.3454
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.137774610674D+00 E-N=-2.764145806637D+02 KE= 1.069355250283D+02
|
||
|
Symmetry A1 KE= 9.544605282234D+01
|
||
|
Symmetry A2 KE=-1.491410568061D-51
|
||
|
Symmetry B1 KE= 5.744736102992D+00
|
||
|
Symmetry B2 KE= 5.744736102992D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -26.114936 37.241123
|
||
|
2 O -2.434583 3.589016
|
||
|
3 O -1.379503 3.890512
|
||
|
4 O -0.499907 3.002375
|
||
|
5 O -0.476139 2.872368
|
||
|
6 O -0.476139 2.872368
|
||
|
7 V -0.010225 0.054217
|
||
|
8 V 0.016529 0.024776
|
||
|
9 V 0.016529 0.024776
|
||
|
10 V 0.022478 0.059104
|
||
|
11 V 0.029850 0.043935
|
||
|
12 V 0.054926 0.095319
|
||
|
13 V 0.054926 0.095319
|
||
|
14 V 0.074161 0.113628
|
||
|
15 V 0.103261 0.113712
|
||
|
16 V 0.103261 0.113712
|
||
|
17 V 0.114055 0.128324
|
||
|
18 V 0.114055 0.128324
|
||
|
19 V 0.114056 0.138824
|
||
|
20 V 0.148285 0.220121
|
||
|
21 V 0.164403 0.287146
|
||
|
22 V 0.164403 0.287146
|
||
|
23 V 0.233768 0.426002
|
||
|
24 V 0.303478 0.344490
|
||
|
25 V 0.303478 0.344490
|
||
|
26 V 0.307171 0.341482
|
||
|
27 V 0.307171 0.341482
|
||
|
28 V 0.313406 0.356381
|
||
|
29 V 0.319038 0.335558
|
||
|
30 V 0.319038 0.335558
|
||
|
31 V 0.328970 0.448105
|
||
|
32 V 0.342288 0.342372
|
||
|
33 V 0.342288 0.342372
|
||
|
34 V 0.351319 0.471163
|
||
|
35 V 0.351319 0.471163
|
||
|
36 V 0.389676 0.530119
|
||
|
37 V 0.456497 0.548720
|
||
|
38 V 0.456497 0.548720
|
||
|
39 V 0.486250 0.801441
|
||
|
40 V 0.486250 0.801441
|
||
|
41 V 0.563753 0.974659
|
||
|
42 V 0.733760 1.167966
|
||
|
43 V 0.812803 0.942973
|
||
|
44 V 0.812803 0.942973
|
||
|
45 V 0.823732 0.973093
|
||
|
46 V 0.823732 0.973093
|
||
|
47 V 0.881549 1.173285
|
||
|
48 V 0.939569 1.016206
|
||
|
49 V 0.939569 1.016206
|
||
|
50 V 0.940667 1.008779
|
||
|
51 V 0.940667 1.008779
|
||
|
52 V 1.067765 1.441641
|
||
|
53 V 1.067765 1.441641
|
||
|
54 V 1.157622 2.014833
|
||
|
55 V 1.182075 1.198706
|
||
|
56 V 1.182075 1.198706
|
||
|
57 V 1.187895 1.481660
|
||
|
58 V 1.258520 1.763430
|
||
|
59 V 1.258520 1.763430
|
||
|
60 V 1.714000 3.287266
|
||
|
61 V 1.743953 2.635878
|
||
|
62 V 1.743953 2.635878
|
||
|
63 V 2.257985 4.641328
|
||
|
64 V 2.930261 4.025964
|
||
|
65 V 3.045568 3.512405
|
||
|
66 V 3.045568 3.512405
|
||
|
67 V 3.057821 3.574672
|
||
|
68 V 3.057821 3.574672
|
||
|
69 V 3.072908 3.115735
|
||
|
70 V 3.072908 3.115735
|
||
|
71 V 3.234843 4.101132
|
||
|
72 V 3.260897 3.469342
|
||
|
73 V 3.260897 3.469342
|
||
|
74 V 3.438407 3.881122
|
||
|
75 V 3.438407 3.881122
|
||
|
76 V 4.306820 8.274677
|
||
|
77 V 5.638317 12.283186
|
||
|
78 V 5.638317 12.283186
|
||
|
79 V 5.881007 12.368656
|
||
|
80 V 8.992187 10.162716
|
||
|
81 V 8.992187 10.162716
|
||
|
82 V 9.071528 10.288383
|
||
|
83 V 9.071528 10.288383
|
||
|
84 V 9.102084 10.438228
|
||
|
85 V 9.102084 10.438228
|
||
|
86 V 9.170671 10.701711
|
||
|
87 V 9.539052 12.872283
|
||
|
88 V 9.539052 12.872283
|
||
|
89 V 9.603510 12.950957
|
||
|
90 V 9.634881 12.880725
|
||
|
91 V 9.634881 12.880725
|
||
|
92 V 12.119060 36.340986
|
||
|
Total kinetic energy from orbitals= 1.069355250283D+02
|
||
|
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 F(19) 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 F(19) 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 Fri Apr 5 07:50:50 2019, MaxMem= 13421772800 cpu: 6.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\F1Li1\LOOS\05-Apr-201
|
||
|
9\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359
|
||
|
565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9829618\MP2=-107.2699
|
||
|
453\MP3=-107.2626526\PUHF=-106.9829618\PMP2-0=-107.2699453\MP4SDQ=-107
|
||
|
.268136\CCSD=-107.2663179\CCSD(T)=-107.2751977\RMSD=2.695e-09\PG=C*V [
|
||
|
C*(Li1F1)]\\@
|
||
|
|
||
|
|
||
|
THERE IS SOMETHING FASCINATING ABOUT SCIENCE.
|
||
|
ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS.
|
||
|
|
||
|
-- MARK TWAIN
|
||
|
Job cpu time: 0 days 2 hours 1 minutes 33.6 seconds.
|
||
|
File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 07:50:50 2019.
|