4745 lines
312 KiB
Plaintext
4745 lines
312 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=LiH.inp
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Output=LiH.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48636.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48637.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ 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=2,11=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 Sat Mar 30 12:34:31 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Li
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H 1 R
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Variables:
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R 1.61453
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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 1
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AtmWgt= 7.0160045 1.0078250
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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 2.7928460
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AtZNuc= 3.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 3 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.614530
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---------------------------------------------------------------------
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Stoichiometry HLi
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Framework group C*V[C*(HLi)]
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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 0.403632
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2 1 0 0.000000 0.000000 -1.210897
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
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Leave Link 202 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 45 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 0.762754751051
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0.6601000000D+04 0.1534963359D-03
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0.9897000000D+03 0.1189919425D-02
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0.2257000000D+03 0.6164086158D-02
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0.6429000000D+02 0.2499566437D-01
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0.2118000000D+02 0.8150865025D-01
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0.7724000000D+01 0.2084700247D+00
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0.3003000000D+01 0.3876405408D+00
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0.1212000000D+01 0.4220990342D+00
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Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.762754751051
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0.6429000000D+02 -0.9040079530D-04
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0.2118000000D+02 -0.1929584503D-02
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0.7724000000D+01 -0.1208533263D-01
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0.3003000000D+01 -0.6395278008D-01
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0.1212000000D+01 -0.2564906978D+00
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0.4930000000D+00 -0.7197275438D+00
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Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.762754751051
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0.9515000000D-01 0.1000000000D+01
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Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051
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0.4791000000D-01 0.1000000000D+01
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Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.762754751051
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0.2220000000D-01 0.1000000000D+01
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Atom Li1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.762754751051
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0.6250000000D+01 0.3647646386D-01
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0.1370000000D+01 0.2079632160D+00
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0.3672000000D+00 0.8516629861D+00
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Atom Li1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.762754751051
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0.1192000000D+00 0.1000000000D+01
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Atom Li1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.762754751051
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0.4474000000D-01 0.1000000000D+01
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Atom Li1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.762754751051
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0.1795000000D-01 0.1000000000D+01
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Atom Li1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.762754751051
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0.3440000000D+00 0.1000000000D+01
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Atom Li1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.762754751051
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0.1530000000D+00 0.1000000000D+01
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Atom Li1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.762754751051
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0.6800000000D-01 0.1000000000D+01
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Atom Li1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.762754751051
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0.2460000000D+00 0.1000000000D+01
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Atom Li1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.762754751051
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0.1292000000D+00 0.1000000000D+01
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Atom Li1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.762754751051
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0.2380000000D+00 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 0.000000000000 -2.288264253153
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 0.000000000000 -2.288264253153
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -2.288264253153
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -2.288264253153
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 0.000000000000 -2.288264253153
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 0.000000000000 -2.288264253153
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 0.000000000000 -2.288264253153
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 0.000000000000 -2.288264253153
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.288264253153
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 0.000000000000 -2.288264253153
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0.1397000000D+01 0.1000000000D+01
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There are 46 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 24 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 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 20 symmetry adapted basis functions of B1 symmetry.
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There are 20 symmetry adapted basis functions of B2 symmetry.
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85 basis functions, 125 primitive gaussians, 105 cartesian basis functions
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2 alpha electrons 2 beta electrons
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nuclear repulsion energy 0.9832780444 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 Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 85 RedAO= T EigKep= 2.09D-03 NBF= 35 10 20 20
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NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
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Leave Link 302 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -8.04351210016296
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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)
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Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
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(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
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(PI) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (DLTA)
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(DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (SG)
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(DLTA) (DLTA) (PHI) (PHI) (?A) (?A) (PI) (PI)
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(DLTA) (DLTA) (PHI) (PHI) (SG) (SG) (PI) (PI)
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(PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA)
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(SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI) (PHI)
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(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
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(DLTA) (DLTA) (SG) (PI) (PI)
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The electronic state of the initial guess is 1-SG.
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Leave Link 401 at Sat Mar 30 12:34:32 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11281271.
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IVT= 53086 IEndB= 53086 NGot= 33554432 MDV= 30083882
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LenX= 30083882 LenY= 30072416
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -7.95909017879409
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DIIS: error= 2.20D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -7.95909017879409 IErMin= 1 ErrMin= 2.20D-02
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ErrMax= 2.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 1.80D-02
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IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.265 Goal= None Shift= 0.000
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GapD= 0.265 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=2.10D-03 MaxDP=6.42D-02 OVMax= 1.23D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -7.97191740447506 Delta-E= -0.012827225681 Rises=F Damp=T
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DIIS: error= 1.18D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -7.97191740447506 IErMin= 2 ErrMin= 1.18D-02
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ErrMax= 1.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-03 BMatP= 1.80D-02
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IDIUse=3 WtCom= 8.82D-01 WtEn= 1.18D-01
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Coeff-Com: -0.113D+01 0.213D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.997D+00 0.200D+01
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Gap= 0.289 Goal= None Shift= 0.000
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RMSDP=1.31D-03 MaxDP=3.96D-02 DE=-1.28D-02 OVMax= 2.42D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -7.98707873227040 Delta-E= -0.015161327795 Rises=F Damp=F
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DIIS: error= 9.02D-04 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -7.98707873227040 IErMin= 3 ErrMin= 9.02D-04
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ErrMax= 9.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-05 BMatP= 5.19D-03
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IDIUse=3 WtCom= 9.91D-01 WtEn= 9.02D-03
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Coeff-Com: 0.405D+00-0.765D+00 0.136D+01
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: 0.402D+00-0.758D+00 0.136D+01
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Gap= 0.296 Goal= None Shift= 0.000
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RMSDP=1.14D-04 MaxDP=2.80D-03 DE=-1.52D-02 OVMax= 1.10D-02
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Cycle 4 Pass 1 IDiag 1:
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E= -7.98717056549407 Delta-E= -0.000091833224 Rises=F Damp=F
|
|
DIIS: error= 3.04D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -7.98717056549407 IErMin= 4 ErrMin= 3.04D-04
|
|
ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.49D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
|
|
Coeff-Com: -0.160D+00 0.308D+00-0.776D+00 0.163D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.160D+00 0.307D+00-0.774D+00 0.163D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=4.05D-05 MaxDP=1.19D-03 DE=-9.18D-05 OVMax= 4.80D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -7.98718071072874 Delta-E= -0.000010145235 Rises=F Damp=F
|
|
DIIS: error= 5.07D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -7.98718071072874 IErMin= 5 ErrMin= 5.07D-05
|
|
ErrMax= 5.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 1.12D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.329D-01-0.643D-01 0.212D+00-0.540D+00 0.136D+01
|
|
Coeff: 0.329D-01-0.643D-01 0.212D+00-0.540D+00 0.136D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=7.17D-06 MaxDP=1.73D-04 DE=-1.01D-05 OVMax= 6.28D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -7.98718093783879 Delta-E= -0.000000227110 Rises=F Damp=F
|
|
DIIS: error= 8.82D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -7.98718093783879 IErMin= 6 ErrMin= 8.82D-06
|
|
ErrMax= 8.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 2.98D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.340D-02 0.678D-02-0.304D-01 0.623D-01-0.277D+00 0.124D+01
|
|
Coeff: -0.340D-02 0.678D-02-0.304D-01 0.623D-01-0.277D+00 0.124D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=1.58D-06 MaxDP=4.46D-05 DE=-2.27D-07 OVMax= 1.80D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -7.98718094854529 Delta-E= -0.000000010707 Rises=F Damp=F
|
|
DIIS: error= 8.41D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -7.98718094854529 IErMin= 7 ErrMin= 8.41D-07
|
|
ErrMax= 8.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 1.06D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.747D-04 0.116D-03 0.152D-02 0.846D-03 0.189D-01-0.225D+00
|
|
Coeff-Com: 0.120D+01
|
|
Coeff: -0.747D-04 0.116D-03 0.152D-02 0.846D-03 0.189D-01-0.225D+00
|
|
Coeff: 0.120D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=3.18D-07 MaxDP=1.42D-05 DE=-1.07D-08 OVMax= 1.11D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -7.98718094862108 Delta-E= -0.000000000076 Rises=F Damp=F
|
|
DIIS: error= 7.00D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -7.98718094862108 IErMin= 8 ErrMin= 7.00D-08
|
|
ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-14 BMatP= 1.22D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.534D-05 0.151D-04-0.458D-03 0.735D-04-0.453D-02 0.502D-01
|
|
Coeff-Com: -0.306D+00 0.126D+01
|
|
Coeff: -0.534D-05 0.151D-04-0.458D-03 0.735D-04-0.453D-02 0.502D-01
|
|
Coeff: -0.306D+00 0.126D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=2.18D-08 MaxDP=4.77D-07 DE=-7.58D-11 OVMax= 8.99D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -7.98718094862158 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 9.08D-09 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -7.98718094862158 IErMin= 9 ErrMin= 9.08D-09
|
|
ErrMax= 9.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-15 BMatP= 8.46D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.474D-05 0.875D-05 0.368D-04 0.476D-04 0.545D-03-0.674D-02
|
|
Coeff-Com: 0.467D-01-0.266D+00 0.123D+01
|
|
Coeff: -0.474D-05 0.875D-05 0.368D-04 0.476D-04 0.545D-03-0.674D-02
|
|
Coeff: 0.467D-01-0.266D+00 0.123D+01
|
|
Gap= 0.297 Goal= None Shift= 0.000
|
|
RMSDP=3.55D-09 MaxDP=9.16D-08 DE=-5.04D-13 OVMax= 1.37D-07
|
|
|
|
SCF Done: E(ROHF) = -7.98718094862 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.35D-08 -V/T= 2.0006
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.982129617549D+00 PE=-2.042752621232D+01 EE= 3.474937601709D+00
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 12:34:33 2019, MaxMem= 33554432 cpu: 1.4
|
|
(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= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 6.45D-04
|
|
Largest core mixing into a valence orbital is 9.55D-05
|
|
Largest valence mixing into a core orbital is 6.45D-04
|
|
Largest core mixing into a valence orbital is 9.55D-05
|
|
Range of M.O.s used for correlation: 2 85
|
|
NBasis= 85 NAE= 2 NBE= 2 NFC= 1 NFV= 0
|
|
NROrb= 84 NOA= 1 NOB= 1 NVA= 83 NVB= 83
|
|
Singles contribution to E2= -0.8521802631D-16
|
|
Leave Link 801 at Sat Mar 30 12:34:34 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 1 LenV= 33118976
|
|
LASXX= 75138 LTotXX= 75138 LenRXX= 75138
|
|
LTotAB= 78980 MaxLAS= 467460 LenRXY= 467460
|
|
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1984390
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 1 LenV= 33118976
|
|
LASXX= 75138 LTotXX= 75138 LenRXX= 75138
|
|
LTotAB= 76924 MaxLAS= 467460 LenRXY= 467460
|
|
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1984390
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
alpha-beta T2 = 0.1534863668D-01 E2= -0.2891514999D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1007645095D+01
|
|
E2 = -0.2891514999D-01 EUMP2 = -0.80160960986076D+01
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80160960986D+01
|
|
Leave Link 804 at Sat Mar 30 12:34:38 2019, MaxMem= 33554432 cpu: 3.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11201900.
|
|
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= 3655 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.57708721D-02
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.7697089D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0284780507
|
|
E3= -0.53270640D-02 EROMP3= -0.80214231626D+01
|
|
E4(SDQ)= -0.17157620D-02 ROMP4(SDQ)= -0.80231389246D+01
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.28471342E-01 E(Corr)= -8.0156522905
|
|
NORM(A)= 0.10073435D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.6547574D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0288667090
|
|
DE(Corr)= -0.33701614E-01 E(CORR)= -8.0208825625 Delta=-5.23D-03
|
|
NORM(A)= 0.10076153D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.4830862D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0314430112
|
|
DE(Corr)= -0.33846406E-01 E(CORR)= -8.0210273549 Delta=-1.45D-04
|
|
NORM(A)= 0.10096111D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 2.3793039D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0346443770
|
|
DE(Corr)= -0.34774565E-01 E(CORR)= -8.0219555140 Delta=-9.28D-04
|
|
NORM(A)= 0.10126805D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.5539492D-03 conv= 1.00D-05.
|
|
RLE energy= -0.0335422402
|
|
DE(Corr)= -0.35966451E-01 E(CORR)= -8.0231473999 Delta=-1.19D-03
|
|
NORM(A)= 0.10116514D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.4277513D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0367642958
|
|
DE(Corr)= -0.35570829E-01 E(CORR)= -8.0227517775 Delta= 3.96D-04
|
|
NORM(A)= 0.10152043D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.1086415D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0367331129
|
|
DE(Corr)= -0.36746054E-01 E(CORR)= -8.0239270025 Delta=-1.18D-03
|
|
NORM(A)= 0.10151633D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.6565027D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0367348331
|
|
DE(Corr)= -0.36735207E-01 E(CORR)= -8.0239161556 Delta= 1.08D-05
|
|
NORM(A)= 0.10151654D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.4921349D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0367361590
|
|
DE(Corr)= -0.36735522E-01 E(CORR)= -8.0239164702 Delta=-3.15D-07
|
|
NORM(A)= 0.10151686D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 9.3225217D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0367361736
|
|
DE(Corr)= -0.36736120E-01 E(CORR)= -8.0239170691 Delta=-5.99D-07
|
|
NORM(A)= 0.10151691D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
|
NAB= 1 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.1481720D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0367361959
|
|
DE(Corr)= -0.36736196E-01 E(CORR)= -8.0239171451 Delta=-7.60D-08
|
|
NORM(A)= 0.10151690D+01
|
|
CI/CC converged in 11 iterations to DelEn=-7.60D-08 Conv= 1.00D-07 ErrA1= 3.15D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.64D-02
|
|
Time for triples= 0.00 seconds.
|
|
T4(CCSD)= 0.00000000D+00
|
|
T5(CCSD)= 0.00000000D+00
|
|
CCSD(T)= -0.80239171451D+01
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 2.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (SG) (SG)
|
|
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
|
|
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
|
|
(PI) (PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI)
|
|
(DLTA) (DLTA) (?A) (?A) (PHI) (PHI) (SG) (PI)
|
|
(PI) (PHI) (PHI) (DLTA) (DLTA) (SG) (SG) (PI)
|
|
(PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA)
|
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PHI)
|
|
(PHI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI)
|
|
(SG) (DLTA) (DLTA) (SG) (PI) (PI)
|
|
The electronic state is 1-SG.
|
|
Alpha occ. eigenvalues -- -2.44717 -0.30059
|
|
Alpha virt. eigenvalues -- -0.00352 0.03018 0.03018 0.05862 0.07765
|
|
Alpha virt. eigenvalues -- 0.10480 0.10480 0.16025 0.18752 0.18752
|
|
Alpha virt. eigenvalues -- 0.19431 0.19431 0.23295 0.31953 0.32428
|
|
Alpha virt. eigenvalues -- 0.32428 0.36925 0.47407 0.48285 0.48285
|
|
Alpha virt. eigenvalues -- 0.48689 0.48689 0.49337 0.49337 0.57710
|
|
Alpha virt. eigenvalues -- 0.58505 0.58505 0.58796 0.58796 0.83212
|
|
Alpha virt. eigenvalues -- 0.88696 1.03755 1.03755 1.11696 1.11696
|
|
Alpha virt. eigenvalues -- 1.23768 1.23768 1.23850 1.23850 1.24178
|
|
Alpha virt. eigenvalues -- 1.24178 1.26143 1.28992 1.28992 1.34310
|
|
Alpha virt. eigenvalues -- 1.34310 1.35119 1.35119 1.38335 1.47936
|
|
Alpha virt. eigenvalues -- 1.49838 1.49838 1.52016 1.52016 1.52628
|
|
Alpha virt. eigenvalues -- 1.52628 1.72486 2.15493 2.58183 2.58183
|
|
Alpha virt. eigenvalues -- 2.58945 2.81181 2.81181 3.08007 3.12992
|
|
Alpha virt. eigenvalues -- 3.12992 3.87208 6.26324 6.26324 6.33835
|
|
Alpha virt. eigenvalues -- 6.33835 6.35523 6.35523 6.42141 8.00967
|
|
Alpha virt. eigenvalues -- 8.21365 8.21365 8.43049 8.53575 8.53575
|
|
Alpha virt. eigenvalues -- 8.89623 8.92825 8.92825
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O V V V
|
|
Eigenvalues -- -2.44717 -0.30059 -0.00352 0.03018 0.03018
|
|
1 1 Li 1S 0.76581 -0.08475 -0.04087 0.00000 0.00000
|
|
2 2S -0.27556 0.10386 0.05962 0.00000 0.00000
|
|
3 3S -0.00789 0.16898 0.15791 0.00000 0.00000
|
|
4 4S 0.00130 0.12948 -0.45149 0.00000 0.00000
|
|
5 5S -0.00047 0.04984 1.04312 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.01172 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01172
|
|
8 6PZ 0.01456 -0.06231 0.02871 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.14168 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.14168
|
|
11 7PZ 0.00944 -0.11929 0.15788 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.25207 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.25207
|
|
14 8PZ -0.00072 -0.06430 0.12296 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 1.13107 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 1.13107
|
|
17 9PZ 0.00026 -0.00934 0.46640 0.00000 0.00000
|
|
18 10D 0 -0.00392 0.00943 0.00516 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01319 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01319
|
|
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 -0.00601 0.01397 -0.04774 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.04276 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04276
|
|
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 0.00030 0.02001 0.05575 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.12526 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.12526
|
|
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 0.00363 -0.00378 0.00841 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00207 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00207
|
|
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 0.00027 -0.00502 0.01122 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
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 15G 0 -0.00094 0.00248 -0.00698 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00201 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00201
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00068 0.06472 -0.01022 0.00000 0.00000
|
|
57 2S -0.00087 0.16602 -0.03022 0.00000 0.00000
|
|
58 3S 0.02073 0.29807 0.01423 0.00000 0.00000
|
|
59 4S 0.00278 0.25239 -0.04401 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00090 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
62 5PZ -0.00012 0.00090 0.00004 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 -0.00110 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 -0.00110
|
|
65 6PZ 0.00078 0.00368 -0.00041 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00425 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00425
|
|
68 7PZ 0.00983 0.01477 0.01661 0.00000 0.00000
|
|
69 8D 0 -0.00036 -0.00024 0.00031 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00065 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00251 0.00270 -0.00144 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.00283 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00283
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00031 0.00031 -0.00008 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
V V V V V
|
|
Eigenvalues -- 0.05862 0.07765 0.10480 0.10480 0.16025
|
|
1 1 Li 1S 0.01113 -0.07280 0.00000 0.00000 -0.03345
|
|
2 2S -0.06516 0.05009 0.00000 0.00000 0.03260
|
|
3 3S -0.41429 -0.92542 0.00000 0.00000 -0.32243
|
|
4 4S 0.73159 3.56594 0.00000 0.00000 1.66511
|
|
5 5S -0.59848 -2.52977 0.00000 0.00000 -0.66925
|
|
6 6PX 0.00000 0.00000 0.00000 0.09434 0.00000
|
|
7 6PY 0.00000 0.00000 0.09434 0.00000 0.00000
|
|
8 6PZ -0.03942 0.04558 0.00000 0.00000 -0.01107
|
|
9 7PX 0.00000 0.00000 0.00000 -0.12587 0.00000
|
|
10 7PY 0.00000 0.00000 -0.12587 0.00000 0.00000
|
|
11 7PZ 0.35473 0.00205 0.00000 0.00000 0.18239
|
|
12 8PX 0.00000 0.00000 0.00000 1.64534 0.00000
|
|
13 8PY 0.00000 0.00000 1.64534 0.00000 0.00000
|
|
14 8PZ -1.47126 0.35898 0.00000 0.00000 -1.28900
|
|
15 9PX 0.00000 0.00000 0.00000 -1.21276 0.00000
|
|
16 9PY 0.00000 0.00000 -1.21276 0.00000 0.00000
|
|
17 9PZ 1.55294 -0.20725 0.00000 0.00000 0.60924
|
|
18 10D 0 -0.01008 -0.00294 0.00000 0.00000 -0.10861
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01624 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01624 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 -0.24862 0.01780 0.00000 0.00000 0.32770
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02723 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.02723 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 0.36340 0.20808 0.00000 0.00000 -0.80910
|
|
29 12D+1 0.00000 0.00000 0.00000 0.22135 0.00000
|
|
30 12D-1 0.00000 0.00000 0.22135 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 0.09096 0.00790 0.00000 0.00000 0.04152
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00865 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00865 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 -0.04074 -0.05456 0.00000 0.00000 -0.13187
|
|
41 14F+1 0.00000 0.00000 0.00000 0.01501 0.00000
|
|
42 14F-1 0.00000 0.00000 0.01501 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 15G 0 -0.02597 0.01388 0.00000 0.00000 0.00723
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00168 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00168 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.01594 -0.00041 0.00000 0.00000 -0.01493
|
|
57 2S 0.01015 0.00551 0.00000 0.00000 -0.07391
|
|
58 3S 0.46419 -0.07625 0.00000 0.00000 -0.04792
|
|
59 4S -0.50742 -0.21529 0.00000 0.00000 -0.69022
|
|
60 5PX 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
61 5PY 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
62 5PZ 0.00004 0.00138 0.00000 0.00000 -0.00353
|
|
63 6PX 0.00000 0.00000 0.00000 0.00292 0.00000
|
|
64 6PY 0.00000 0.00000 0.00292 0.00000 0.00000
|
|
65 6PZ -0.00094 -0.00563 0.00000 0.00000 0.01716
|
|
66 7PX 0.00000 0.00000 0.00000 0.01257 0.00000
|
|
67 7PY 0.00000 0.00000 0.01257 0.00000 0.00000
|
|
68 7PZ 0.15767 0.02743 0.00000 0.00000 -0.00872
|
|
69 8D 0 -0.00216 -0.00182 0.00000 0.00000 -0.00321
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.00089 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.00089 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.01506 0.00855 0.00000 0.00000 0.01905
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00555 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00555 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00080 0.00022 0.00000 0.00000 0.00174
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00057 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.18752 0.18752 0.19431 0.19431 0.23295
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.01896
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03826
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.69486
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -4.50766
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.60813
|
|
6 6PX 0.00000 0.00000 -0.02927 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.02927 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04480
|
|
9 7PX 0.00000 0.00000 -0.06902 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.06902 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.63513
|
|
12 8PX 0.00000 0.00000 -0.20005 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.20005 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 4.37373
|
|
15 9PX 0.00000 0.00000 0.08860 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.08860 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -1.13798
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02925
|
|
19 10D+1 0.00000 0.00000 0.11711 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.11711 0.00000
|
|
21 10D+2 0.00000 0.12014 0.00000 0.00000 0.00000
|
|
22 10D-2 0.12014 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.56149
|
|
24 11D+1 0.00000 0.00000 -0.44477 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.44477 0.00000
|
|
26 11D+2 0.00000 -0.43880 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.43880 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -2.10698
|
|
29 12D+1 0.00000 0.00000 1.22778 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.22778 0.00000
|
|
31 12D+2 0.00000 1.26347 0.00000 0.00000 0.00000
|
|
32 12D-2 1.26347 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.19837
|
|
34 13F+1 0.00000 0.00000 -0.02980 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.02980 0.00000
|
|
36 13F+2 0.00000 -0.03323 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.03323 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 0.19238
|
|
41 14F+1 0.00000 0.00000 0.12623 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.12623 0.00000
|
|
43 14F+2 0.00000 0.10682 0.00000 0.00000 0.00000
|
|
44 14F-2 0.10682 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 15G 0 0.00000 0.00000 0.00000 0.00000 0.05091
|
|
48 15G+1 0.00000 0.00000 -0.01022 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.01022 0.00000
|
|
50 15G+2 0.00000 -0.00185 0.00000 0.00000 0.00000
|
|
51 15G-2 -0.00185 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.01262
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.12827
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 -0.84470
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 5.13692
|
|
60 5PX 0.00000 0.00000 0.00097 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00097 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
63 6PX 0.00000 0.00000 -0.01457 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 -0.01457 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02544
|
|
66 7PX 0.00000 0.00000 -0.03094 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 -0.03094 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 -0.14177
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00207
|
|
70 8D+1 0.00000 0.00000 0.00177 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00177 0.00000
|
|
72 8D+2 0.00000 -0.00055 0.00000 0.00000 0.00000
|
|
73 8D-2 -0.00055 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.01516
|
|
75 9D+1 0.00000 0.00000 -0.00911 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 -0.00911 0.00000
|
|
77 9D+2 0.00000 0.00395 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00395 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
80 10F+1 0.00000 0.00000 0.00185 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00185 0.00000
|
|
82 10F+2 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00022 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.31953 0.32428 0.32428 0.36925 0.47407
|
|
1 1 Li 1S 0.11878 0.00000 0.00000 0.04002 -0.06441
|
|
2 2S -0.26018 0.00000 0.00000 -0.38633 -0.03269
|
|
3 3S -2.73359 0.00000 0.00000 -3.77577 -0.60396
|
|
4 4S 6.91810 0.00000 0.00000 -1.01306 -2.76505
|
|
5 5S -2.02736 0.00000 0.00000 -0.64048 0.36780
|
|
6 6PX 0.00000 -0.06230 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.06230 0.00000 0.00000
|
|
8 6PZ -0.00737 0.00000 0.00000 0.05383 -0.06522
|
|
9 7PX 0.00000 -1.65665 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.65665 0.00000 0.00000
|
|
11 7PZ -2.15501 0.00000 0.00000 3.13765 1.39522
|
|
12 8PX 0.00000 1.95736 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.95736 0.00000 0.00000
|
|
14 8PZ -0.69906 0.00000 0.00000 1.57311 1.62115
|
|
15 9PX 0.00000 -0.80108 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.80108 0.00000 0.00000
|
|
17 9PZ -0.06019 0.00000 0.00000 0.02859 -0.26306
|
|
18 10D 0 0.03847 0.00000 0.00000 -0.18232 0.13798
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19 10D+1 0.00000 0.00163 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00163 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.40853 0.00000 0.00000 -0.70635 -2.01743
|
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24 11D+1 0.00000 -0.12806 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 -0.12806 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 12D 0 1.01452 0.00000 0.00000 -1.45842 0.07199
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29 12D+1 0.00000 0.02460 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.02460 0.00000 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 -0.11120 0.00000 0.00000 0.34493 0.12691
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34 13F+1 0.00000 0.00156 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00156 0.00000 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 -0.27940 0.00000 0.00000 -0.05184 0.45925
|
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41 14F+1 0.00000 -0.03968 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.03968 0.00000 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 15G 0 0.10444 0.00000 0.00000 -0.09251 -0.11106
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48 15G+1 0.00000 0.00932 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00932 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 2 H 1S -0.01048 0.00000 0.00000 -0.00459 -0.04842
|
|
57 2S 0.03158 0.00000 0.00000 -0.04312 -0.10502
|
|
58 3S -0.97919 0.00000 0.00000 0.98726 0.74873
|
|
59 4S -3.21340 0.00000 0.00000 6.19904 3.86955
|
|
60 5PX 0.00000 -0.00191 0.00000 0.00000 0.00000
|
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61 5PY 0.00000 0.00000 -0.00191 0.00000 0.00000
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62 5PZ -0.00232 0.00000 0.00000 0.01189 0.01838
|
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63 6PX 0.00000 0.00061 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00061 0.00000 0.00000
|
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65 6PZ 0.01520 0.00000 0.00000 -0.10300 -0.08664
|
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66 7PX 0.00000 0.00410 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00410 0.00000 0.00000
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68 7PZ -0.36682 0.00000 0.00000 0.97760 0.75575
|
|
69 8D 0 -0.00010 0.00000 0.00000 -0.01546 0.00050
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70 8D+1 0.00000 -0.00294 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 -0.00294 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 -0.01046 0.00000 0.00000 0.09784 0.00233
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75 9D+1 0.00000 0.01157 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.01157 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 -0.00175 0.00000 0.00000 0.00601 -0.00168
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80 10F+1 0.00000 0.00063 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00063 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.48285 0.48285 0.48689 0.48689 0.49337
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX -0.00942 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00942 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00815 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00815 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.08288 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.08288 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.03069 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.03069 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.03480 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.03480 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 -0.07194
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.10918 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.10918 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 0.33191
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.22784 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 -0.22784 0.00000 0.00000 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 -0.27273
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 -0.38133 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 -0.38133 0.00000 0.00000 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 -0.38071
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38 13F+3 0.00000 0.00000 0.00000 -0.39815 0.00000
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39 13F-3 0.00000 0.00000 -0.39815 0.00000 0.00000
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|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 1.36313 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 1.36313 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 1.25977
|
|
45 14F+3 0.00000 0.00000 0.00000 1.28639 0.00000
|
|
46 14F-3 0.00000 0.00000 1.28639 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.00750 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 -0.00750 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.03919
|
|
52 15G+3 0.00000 0.00000 0.00000 0.03290 0.00000
|
|
53 15G-3 0.00000 0.00000 0.03290 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX -0.01026 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.01026 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.06915 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.06915 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX -0.23775 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.23775 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 -0.00443 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00443 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00215
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.02866 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.02866 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00505
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|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00642 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00642 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00396
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.49337 0.57710 0.58505 0.58505 0.58796
|
|
1 1 Li 1S 0.00000 0.00887 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.12270 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.81608 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -4.97009 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.46212 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.03847 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03847 0.00000
|
|
8 6PZ 0.00000 0.01949 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.11782 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.11782 0.00000
|
|
11 7PZ 0.00000 1.85773 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.12267 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.12267 0.00000
|
|
14 8PZ 0.00000 3.49602 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.03656 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.03656 0.00000
|
|
17 9PZ 0.00000 -0.55977 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.04330 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.28187 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.28187 0.00000
|
|
21 10D+2 -0.07194 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.28635
|
|
23 11D 0 0.00000 0.06464 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.77807 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.77807 0.00000
|
|
26 11D+2 0.33191 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.77732
|
|
28 12D 0 0.00000 -2.46636 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -1.05455 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.05455 0.00000
|
|
31 12D+2 -0.27273 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -1.02534
|
|
33 13F 0 0.00000 -0.38948 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.07714 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.07714 0.00000
|
|
36 13F+2 -0.38071 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.12520
|
|
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 1.87511 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.14259 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.14259 0.00000
|
|
43 14F+2 1.25977 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.24065
|
|
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 15G 0 0.00000 -0.00859 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.02020 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.02020 0.00000
|
|
50 15G+2 0.03919 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01036
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.01157 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 -0.11309 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.46795 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 7.33019 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 -0.01043 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 -0.01043 0.00000
|
|
62 5PZ 0.00000 0.01066 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.01520 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.01520 0.00000
|
|
65 6PZ 0.00000 -0.06667 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 -0.02584 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 -0.02584 0.00000
|
|
68 7PZ 0.00000 0.17004 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 -0.00050 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 -0.00545 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 -0.00545 0.00000
|
|
72 8D+2 -0.00215 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00160
|
|
74 9D 0 0.00000 -0.00606 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.02408 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.02408 0.00000
|
|
77 9D+2 0.00505 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00512
|
|
79 10F 0 0.00000 0.00103 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.00404 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 -0.00404 0.00000
|
|
82 10F+2 -0.00396 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.58796 0.83212 0.88696 1.03755 1.03755
|
|
1 1 Li 1S 0.00000 -0.08003 -0.00825 0.00000 0.00000
|
|
2 2S 0.00000 -0.33575 -0.83911 0.00000 0.00000
|
|
3 3S 0.00000 -3.99075 -7.03571 0.00000 0.00000
|
|
4 4S 0.00000 -1.16927 -0.60429 0.00000 0.00000
|
|
5 5S 0.00000 -0.13689 0.00452 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.35640 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.35640
|
|
8 6PZ 0.00000 -0.52641 -0.51367 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.22089 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.22089
|
|
11 7PZ 0.00000 4.53168 8.42302 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.29144 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.29144
|
|
14 8PZ 0.00000 0.49849 -0.28445 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.11492 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.11492
|
|
17 9PZ 0.00000 0.16813 0.26125 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.58661 -0.16899 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.14390 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.14390
|
|
21 10D+2 -0.28635 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 -0.76984 -4.89781 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.07969 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.07969
|
|
26 11D+2 1.77732 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 -1.20851 -0.50895 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.01867 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01867
|
|
31 12D+2 -1.02534 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 0.90581 0.92641 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.04891 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.04891
|
|
36 13F+2 0.12520 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 0.14237 1.86078 0.00000 0.00000
|
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41 14F+1 0.00000 0.00000 0.00000 -0.78640 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.78640
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43 14F+2 -0.24065 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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49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.08609
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50 15G+2 -0.01036 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 -0.01678 0.09483 0.00000 0.00000
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57 2S 0.00000 -0.24208 -0.54613 0.00000 0.00000
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58 3S 0.00000 2.74836 9.49182 0.00000 0.00000
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59 4S 0.00000 4.75543 3.26101 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.08483 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.08483
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62 5PZ 0.00000 0.03204 -0.00244 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 -0.35242 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 -0.35242
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65 6PZ 0.00000 -0.14669 -0.05167 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 1.89604 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 1.89604
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68 7PZ 0.00000 2.37876 2.60930 0.00000 0.00000
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69 8D 0 0.00000 -0.03100 -0.02904 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00340 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00340
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72 8D+2 0.00160 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.21641 0.21397 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 -0.02379 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 -0.02379
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77 9D+2 -0.00512 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.01646 0.01105 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 -0.00067 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00067
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82 10F+2 0.00007 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.11696 1.11696 1.23768 1.23768 1.23850
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|
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 -1.37869 0.00000 0.00000 0.00000
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7 6PY -1.37869 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 1.84406 0.00000 0.00000 0.00000
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10 7PY 1.84406 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 -1.09770 0.00000 0.00000 0.00000
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13 8PY -1.09770 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.39177 0.00000 0.00000 0.00000
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16 9PY 0.39177 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 -0.09201 0.00000 0.00000 0.00000
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20 10D-1 -0.09201 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.03617 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.03617 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 -0.26970 0.00000 0.00000 0.00000
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25 11D-1 -0.26970 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 -0.03787 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.03787 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 -0.01749 0.00000 0.00000 0.00000
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30 12D-1 -0.01749 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.02164 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.02164 0.00000
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.02436 0.00000 0.00000 0.00000
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35 13F-1 0.02436 0.00000 0.00000 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.43361 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.43361 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 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.23825 0.00000 0.00000 0.00000
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42 14F-1 0.23825 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 -0.32879 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 -0.32879 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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.04945 0.00000 0.00000 0.00000
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49 15G-1 0.04945 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.97924 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.97924 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 1.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 -0.02340 0.00000 0.00000 0.00000
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61 5PY -0.02340 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.10633 0.00000 0.00000 0.00000
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64 6PY 0.10633 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 -0.62842 0.00000 0.00000 0.00000
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67 7PY -0.62842 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00999 0.00000 0.00000 0.00000
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71 8D-1 0.00999 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00729 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00729 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 -0.05308 0.00000 0.00000 0.00000
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76 9D-1 -0.05308 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 -0.04344 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 -0.04344 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 -0.00600 0.00000 0.00000 0.00000
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81 10F-1 -0.00600 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 -0.01592 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 -0.01592 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 10F-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 -- 1.23850 1.24178 1.24178 1.26143 1.28992
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.00932 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.26085 0.00000
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|
3 3S 0.00000 0.00000 0.00000 -3.10524 0.00000
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|
4 4S 0.00000 0.00000 0.00000 -0.93420 0.00000
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|
5 5S 0.00000 0.00000 0.00000 -0.13351 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.06336
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|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.68384 0.00000
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|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.34402
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 0.00000 0.00000 2.30184 0.00000
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|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.05095
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|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 0.00000 0.00000 1.25271 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01401
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.16456 0.00000
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|
18 10D 0 0.00000 0.00000 0.00000 0.70397 0.00000
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|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.07918
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 0.00000 -2.10579 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.27881
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 0.00000 -0.33586 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.06905
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30 12D-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 -0.12054 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 1.18944
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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 0.00000 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 0.41220 0.00000 0.00000
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39 13F-3 0.00000 0.41220 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.71318 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.12966
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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 0.00000 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 -0.29836 0.00000 0.00000
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46 14F-3 0.00000 -0.29836 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 -0.23530 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.74849
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.96803 0.00000 0.00000
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|
53 15G-3 0.00000 0.96803 0.00000 0.00000 0.00000
|
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54 15G+4 1.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.02849 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.35789 0.00000
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58 3S 0.00000 0.00000 0.00000 1.58699 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 3.89460 0.00000
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00411
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.06888 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 -0.00503
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 -0.27313 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.74183
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 1.81134 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.01739 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00426
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 -0.11563 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.04132
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 -0.00577 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00667
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00326 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00326 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.28992 1.34310 1.34310 1.35119 1.35119
|
|
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
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3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.06336 0.00000 0.00000 0.00000 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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10 7PY -0.34402 0.00000 0.00000 0.00000 0.00000
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|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.05095 0.00000 0.00000 0.00000 0.00000
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|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 9PY -0.01401 0.00000 0.00000 0.00000 0.00000
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|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.07918 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.19424 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.19424
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.27881 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 -0.25150 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.25150
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.06905 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.11094 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.11094
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33 13F 0 0.00000 0.00000 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 1.18944 0.00000 0.00000 0.00000 0.00000
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|
36 13F+2 0.00000 0.00000 0.00000 1.52245 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 1.52245
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38 13F+3 0.00000 0.00000 1.54587 0.00000 0.00000
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39 13F-3 0.00000 1.54587 0.00000 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 -1.12966 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 -0.97150 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.97150
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45 14F+3 0.00000 0.00000 -0.98711 0.00000 0.00000
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46 14F-3 0.00000 -0.98711 0.00000 0.00000 0.00000
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47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.74849 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 -0.26393 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.26393
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52 15G+3 0.00000 0.00000 -0.24967 0.00000 0.00000
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53 15G-3 0.00000 -0.24967 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00411 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY -0.00503 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.74183 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.00426 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00194
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.04132 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 -0.01837 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.01837
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 -0.00667 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.01174 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.01174
|
|
84 10F+3 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.38335 1.47936 1.49838 1.49838 1.52016
|
|
1 1 Li 1S 0.08962 0.09817 0.00000 0.00000 0.00000
|
|
2 2S -0.19317 -0.36412 0.00000 0.00000 0.00000
|
|
3 3S -1.73535 -3.11803 0.00000 0.00000 0.00000
|
|
4 4S -3.01232 1.37819 0.00000 0.00000 0.00000
|
|
5 5S 0.48463 0.02159 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.18643 0.00000
|
|
7 6PY 0.00000 0.00000 0.18643 0.00000 0.00000
|
|
8 6PZ -0.55920 0.01828 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -1.09193 0.00000
|
|
10 7PY 0.00000 0.00000 -1.09193 0.00000 0.00000
|
|
11 7PZ 3.58245 3.66577 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.18646 0.00000
|
|
13 8PY 0.00000 0.00000 0.18646 0.00000 0.00000
|
|
14 8PZ 1.31411 -1.39608 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.05066 0.00000
|
|
16 9PY 0.00000 0.00000 -0.05066 0.00000 0.00000
|
|
17 9PZ -0.16656 0.24717 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.26908 0.70123 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -1.03504 0.00000
|
|
20 10D-1 0.00000 0.00000 -1.03504 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 1.73628
|
|
23 11D 0 -1.39681 -3.75502 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.34362 0.00000
|
|
25 11D-1 0.00000 0.00000 2.34362 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 -1.71184
|
|
28 12D 0 -1.27843 0.91293 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.42462 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.42462 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 0.64669
|
|
33 13F 0 -0.70381 1.89853 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -1.17493 0.00000
|
|
35 13F-1 0.00000 0.00000 -1.17493 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 -0.16605
|
|
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 1.83347 0.15458 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.30378 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.30378 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 0.12145
|
|
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 15G 0 -1.17804 -1.20994 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 1.25429 0.00000
|
|
49 15G-1 0.00000 0.00000 1.25429 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00685 -0.02174 0.00000 0.00000 0.00000
|
|
57 2S -0.05455 -0.22333 0.00000 0.00000 0.00000
|
|
58 3S 3.28205 6.47095 0.00000 0.00000 0.00000
|
|
59 4S 3.76423 -2.19664 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.02157 0.00000
|
|
61 5PY 0.00000 0.00000 0.02157 0.00000 0.00000
|
|
62 5PZ -0.01880 -0.06237 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 -0.15427 0.00000
|
|
64 6PY 0.00000 0.00000 -0.15427 0.00000 0.00000
|
|
65 6PZ 0.10040 0.31681 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 2.33768 0.00000
|
|
67 7PY 0.00000 0.00000 2.33768 0.00000 0.00000
|
|
68 7PZ 0.38722 0.62677 0.00000 0.00000 0.00000
|
|
69 8D 0 -0.00244 -0.00047 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.04210 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.04210 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
74 9D 0 0.02785 0.05009 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.30897 0.00000
|
|
76 9D-1 0.00000 0.00000 0.30897 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.02646
|
|
79 10F 0 0.00893 -0.00379 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.01901 0.00000
|
|
81 10F-1 0.00000 0.00000 0.01901 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00237
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 1.52016 1.52628 1.52628 1.72486 2.15493
|
|
1 1 Li 1S 0.00000 0.00000 0.00000 -0.01071 0.18101
|
|
2 2S 0.00000 0.00000 0.00000 0.51222 -0.01878
|
|
3 3S 0.00000 0.00000 0.00000 6.13971 -2.65251
|
|
4 4S 0.00000 0.00000 0.00000 -0.69737 0.32434
|
|
5 5S 0.00000 0.00000 0.00000 0.36832 0.05762
|
|
6 6PX 0.00000 0.00000 0.00632 0.00000 0.00000
|
|
7 6PY 0.00000 0.00632 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.81478 0.15268
|
|
9 7PX 0.00000 0.00000 -0.48159 0.00000 0.00000
|
|
10 7PY 0.00000 -0.48159 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -5.19216 2.90486
|
|
12 8PX 0.00000 0.00000 0.03354 0.00000 0.00000
|
|
13 8PY 0.00000 0.03354 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00341 -0.48108
|
|
15 9PX 0.00000 0.00000 -0.00684 0.00000 0.00000
|
|
16 9PY 0.00000 -0.00684 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.14763 0.10741
|
|
18 10D 0 0.00000 0.00000 0.00000 1.79325 0.02447
|
|
19 10D+1 0.00000 0.00000 1.36184 0.00000 0.00000
|
|
20 10D-1 0.00000 1.36184 0.00000 0.00000 0.00000
|
|
21 10D+2 1.73628 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 1.74095 -1.77699
|
|
24 11D+1 0.00000 0.00000 -0.66467 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.66467 0.00000 0.00000 0.00000
|
|
26 11D+2 -1.71184 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 0.70694 0.04571
|
|
29 12D+1 0.00000 0.00000 0.51337 0.00000 0.00000
|
|
30 12D-1 0.00000 0.51337 0.00000 0.00000 0.00000
|
|
31 12D+2 0.64669 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 -1.42751 -0.04106
|
|
34 13F+1 0.00000 0.00000 -0.75719 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.75719 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.16605 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 -0.37773 0.63769
|
|
41 14F+1 0.00000 0.00000 -0.07217 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.07217 0.00000 0.00000 0.00000
|
|
43 14F+2 0.12145 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 15G 0 0.00000 0.00000 0.00000 0.58630 0.14438
|
|
48 15G+1 0.00000 0.00000 0.70810 0.00000 0.00000
|
|
49 15G-1 0.00000 0.70810 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00026 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 -0.04182 0.00045
|
|
57 2S 0.00000 0.00000 0.00000 0.15041 -2.20086
|
|
58 3S 0.00000 0.00000 0.00000 -6.11057 5.71242
|
|
59 4S 0.00000 0.00000 0.00000 -2.78253 -0.25341
|
|
60 5PX 0.00000 0.00000 0.03101 0.00000 0.00000
|
|
61 5PY 0.00000 0.03101 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 -0.03048 0.00700
|
|
63 6PX 0.00000 0.00000 -0.19999 0.00000 0.00000
|
|
64 6PY 0.00000 -0.19999 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.25855 -0.01415
|
|
66 7PX 0.00000 0.00000 1.31526 0.00000 0.00000
|
|
67 7PY 0.00000 1.31526 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 -3.06725 1.31450
|
|
69 8D 0 0.00000 0.00000 0.00000 0.01515 0.05331
|
|
70 8D+1 0.00000 0.00000 -0.01016 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.01016 0.00000 0.00000 0.00000
|
|
72 8D+2 -0.00365 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 -0.13431 -0.39925
|
|
75 9D+1 0.00000 0.00000 0.06586 0.00000 0.00000
|
|
76 9D-1 0.00000 0.06586 0.00000 0.00000 0.00000
|
|
77 9D+2 0.02646 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 -0.02237 -0.00124
|
|
80 10F+1 0.00000 0.00000 0.02193 0.00000 0.00000
|
|
81 10F-1 0.00000 0.02193 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00237 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.58183 2.58183 2.58945 2.81181 2.81181
|
|
1 1 Li 1S 0.00000 0.00000 -0.80224 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.62340 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -7.56920 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.39001 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.81514 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03906 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.03906
|
|
8 6PZ 0.00000 0.00000 1.07145 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.02648 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.02648
|
|
11 7PZ 0.00000 0.00000 5.18320 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.14524 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.14524
|
|
14 8PZ 0.00000 0.00000 -0.14130 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.05260 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.05260
|
|
17 9PZ 0.00000 0.00000 0.12777 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -1.10602 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.31606 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.31606
|
|
21 10D+2 -0.00603 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00603 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -2.52633 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.18878 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.18878
|
|
26 11D+2 -0.18895 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.18895 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.48171 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.11540 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.11540
|
|
31 12D+2 0.04000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.04000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.83308 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.62345 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.62345
|
|
36 13F+2 0.33712 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.33712 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 0.95489 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.50694 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.50694
|
|
43 14F+2 0.01703 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.01703 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 15G 0 0.00000 0.00000 -0.54720 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.19753 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.19753
|
|
50 15G+2 -0.45196 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.45196 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 -1.29347 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 7.98631 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 1.69399 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 -0.22444 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 -0.22444
|
|
62 5PZ 0.00000 0.00000 -0.05257 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 1.73700 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 1.73700
|
|
65 6PZ 0.00000 0.00000 0.31372 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 -1.04099 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 -1.04099
|
|
68 7PZ 0.00000 0.00000 2.62541 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 -0.14242 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.04813 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 -0.04813
|
|
72 8D+2 -0.15374 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 -0.15374 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 1.13556 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.41833 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.41833
|
|
77 9D+2 1.25219 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 1.25219 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00824 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00043
|
|
82 10F+2 -0.00949 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 -0.00949 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.08007 3.12992 3.12992 3.87208 6.26324
|
|
1 1 Li 1S -0.48164 0.00000 0.00000 1.55090 0.00000
|
|
2 2S -0.70246 0.00000 0.00000 2.59399 0.00000
|
|
3 3S -3.38962 0.00000 0.00000 3.22641 0.00000
|
|
4 4S -0.55623 0.00000 0.00000 -0.93434 0.00000
|
|
5 5S -0.21053 0.00000 0.00000 0.28825 0.00000
|
|
6 6PX 0.00000 0.00000 -0.06524 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06524 0.00000 0.00000 0.00000
|
|
8 6PZ 0.15695 0.00000 0.00000 0.76004 0.00000
|
|
9 7PX 0.00000 0.00000 -1.17419 0.00000 0.00000
|
|
10 7PY 0.00000 -1.17419 0.00000 0.00000 0.00000
|
|
11 7PZ 2.58848 0.00000 0.00000 -2.81668 0.00000
|
|
12 8PX 0.00000 0.00000 0.27759 0.00000 0.00000
|
|
13 8PY 0.00000 0.27759 0.00000 0.00000 0.00000
|
|
14 8PZ 0.94655 0.00000 0.00000 0.17400 0.00000
|
|
15 9PX 0.00000 0.00000 -0.08745 0.00000 0.00000
|
|
16 9PY 0.00000 -0.08745 0.00000 0.00000 0.00000
|
|
17 9PZ -0.08108 0.00000 0.00000 -0.06038 0.00000
|
|
18 10D 0 0.26064 0.00000 0.00000 -0.43970 0.00000
|
|
19 10D+1 0.00000 0.00000 0.53415 0.00000 0.00000
|
|
20 10D-1 0.00000 0.53415 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 -1.21388 0.00000 0.00000 2.24735 0.00000
|
|
24 11D+1 0.00000 0.00000 1.11817 0.00000 0.00000
|
|
25 11D-1 0.00000 1.11817 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 -0.62479 0.00000 0.00000 -0.00193 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.03481 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.03481 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 -0.34975 0.00000 0.00000 -0.64944 0.00000
|
|
34 13F+1 0.00000 0.00000 -1.17120 0.00000 0.00000
|
|
35 13F-1 0.00000 -1.17120 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 -0.03456
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.66371 0.00000 0.00000 -0.70797 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.21199 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.21199 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 0.00349
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.08015 0.00000 0.00000 0.67045 0.00000
|
|
48 15G+1 0.00000 0.00000 0.74178 0.00000 0.00000
|
|
49 15G-1 0.00000 0.74178 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.07673
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.02971 0.00000 0.00000 -0.02299 0.00000
|
|
57 2S -0.73299 0.00000 0.00000 -0.27161 0.00000
|
|
58 3S 2.28376 0.00000 0.00000 -3.22457 0.00000
|
|
59 4S 3.61397 0.00000 0.00000 -0.29366 0.00000
|
|
60 5PX 0.00000 0.00000 0.09170 0.00000 0.00000
|
|
61 5PY 0.00000 0.09170 0.00000 0.00000 0.00000
|
|
62 5PZ 0.23453 0.00000 0.00000 0.08572 0.00000
|
|
63 6PX 0.00000 0.00000 -0.74749 0.00000 0.00000
|
|
64 6PY 0.00000 -0.74749 0.00000 0.00000 0.00000
|
|
65 6PZ -1.99624 0.00000 0.00000 -0.67801 0.00000
|
|
66 7PX 0.00000 0.00000 2.62550 0.00000 0.00000
|
|
67 7PY 0.00000 2.62550 0.00000 0.00000 0.00000
|
|
68 7PZ 2.55461 0.00000 0.00000 0.43110 0.00000
|
|
69 8D 0 -0.01363 0.00000 0.00000 -0.02528 0.00000
|
|
70 8D+1 0.00000 0.00000 -0.15846 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.15846 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.10629 0.00000 0.00000 0.76146 0.00000
|
|
75 9D+1 0.00000 0.00000 1.61040 0.00000 0.00000
|
|
76 9D-1 0.00000 1.61040 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00811 0.00000 0.00000 -0.08253 0.00000
|
|
80 10F+1 0.00000 0.00000 -0.00743 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00743 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 1.00368
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 6.26324 6.33835 6.33835 6.35523 6.35523
|
|
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 -0.08371
|
|
7 6PY 0.00000 0.00000 0.00000 -0.08371 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.02832
|
|
10 7PY 0.00000 0.00000 0.00000 -0.02832 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00874
|
|
13 8PY 0.00000 0.00000 0.00000 0.00874 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00442
|
|
16 9PY 0.00000 0.00000 0.00000 -0.00442 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 0.29377
|
|
20 10D-1 0.00000 0.00000 0.00000 0.29377 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.05789 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.05789 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 -0.18269
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.18269 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00729 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00729 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 0.08338
|
|
30 12D-1 0.00000 0.00000 0.00000 0.08338 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00992 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00992 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 -0.18145
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.18145 0.00000
|
|
36 13F+2 0.00000 0.00000 0.19645 0.00000 0.00000
|
|
37 13F-2 0.00000 0.19645 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.03456 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 0.09052
|
|
42 14F-1 0.00000 0.00000 0.00000 0.09052 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.10629 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.10629 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00349 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.03495
|
|
49 15G-1 0.00000 0.00000 0.00000 0.03495 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.11053 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.11053 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.07673 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.02220
|
|
61 5PY 0.00000 0.00000 0.00000 0.02220 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 -0.01705
|
|
64 6PY 0.00000 0.00000 0.00000 -0.01705 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.12849
|
|
67 7PY 0.00000 0.00000 0.00000 0.12849 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.07059
|
|
71 8D-1 0.00000 0.00000 0.00000 0.07059 0.00000
|
|
72 8D+2 0.00000 0.00000 0.05197 0.00000 0.00000
|
|
73 8D-2 0.00000 0.05197 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.11461
|
|
76 9D-1 0.00000 0.00000 0.00000 0.11461 0.00000
|
|
77 9D+2 0.00000 0.00000 0.07262 0.00000 0.00000
|
|
78 9D-2 0.00000 0.07262 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 1.01469
|
|
81 10F-1 0.00000 0.00000 0.00000 1.01469 0.00000
|
|
82 10F+2 0.00000 0.00000 1.01267 0.00000 0.00000
|
|
83 10F-2 0.00000 1.01267 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 1.00368 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 6.42141 8.00967 8.21365 8.21365 8.43049
|
|
1 1 Li 1S 0.17037 -0.06490 0.00000 0.00000 0.13259
|
|
2 2S 0.15913 -0.26734 0.00000 0.00000 0.20211
|
|
3 3S -1.25953 -1.98422 0.00000 0.00000 1.02984
|
|
4 4S -0.01623 0.68946 0.00000 0.00000 0.51597
|
|
5 5S -0.03449 -0.07457 0.00000 0.00000 -0.04063
|
|
6 6PX 0.00000 0.00000 0.00000 -0.01576 0.00000
|
|
7 6PY 0.00000 0.00000 -0.01576 0.00000 0.00000
|
|
8 6PZ 0.32312 0.14846 0.00000 0.00000 0.12270
|
|
9 7PX 0.00000 0.00000 0.00000 0.12363 0.00000
|
|
10 7PY 0.00000 0.00000 0.12363 0.00000 0.00000
|
|
11 7PZ 1.14372 1.85636 0.00000 0.00000 -1.09365
|
|
12 8PX 0.00000 0.00000 0.00000 0.05426 0.00000
|
|
13 8PY 0.00000 0.00000 0.05426 0.00000 0.00000
|
|
14 8PZ 0.06265 -0.44458 0.00000 0.00000 -0.32215
|
|
15 9PX 0.00000 0.00000 0.00000 -0.02105 0.00000
|
|
16 9PY 0.00000 0.00000 -0.02105 0.00000 0.00000
|
|
17 9PZ 0.01491 0.09122 0.00000 0.00000 0.02897
|
|
18 10D 0 -0.34799 -0.11308 0.00000 0.00000 -0.25543
|
|
19 10D+1 0.00000 0.00000 0.00000 0.08546 0.00000
|
|
20 10D-1 0.00000 0.00000 0.08546 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 -0.47436 -1.12757 0.00000 0.00000 0.58353
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.17743 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.17743 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 -0.16376 0.05435 0.00000 0.00000 0.19889
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.07001 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.07001 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 0.29485 0.16261 0.00000 0.00000 0.18042
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.16251 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.16251 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 0.13256 0.38701 0.00000 0.00000 -0.26864
|
|
41 14F+1 0.00000 0.00000 0.00000 0.25704 0.00000
|
|
42 14F-1 0.00000 0.00000 0.25704 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 15G 0 -0.16608 -0.07523 0.00000 0.00000 -0.07733
|
|
48 15G+1 0.00000 0.00000 0.00000 0.01660 0.00000
|
|
49 15G-1 0.00000 0.00000 0.01660 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.05938 1.52855 0.00000 0.00000 -0.54363
|
|
57 2S -0.07989 -2.49341 0.00000 0.00000 0.95559
|
|
58 3S 1.55216 4.15372 0.00000 0.00000 -1.19328
|
|
59 4S 0.65540 -0.57643 0.00000 0.00000 -1.28504
|
|
60 5PX 0.00000 0.00000 0.00000 -1.68444 0.00000
|
|
61 5PY 0.00000 0.00000 -1.68444 0.00000 0.00000
|
|
62 5PZ 0.03576 -0.69045 0.00000 0.00000 -1.43403
|
|
63 6PX 0.00000 0.00000 0.00000 1.73288 0.00000
|
|
64 6PY 0.00000 0.00000 1.73288 0.00000 0.00000
|
|
65 6PZ -0.04932 0.58082 0.00000 0.00000 1.64282
|
|
66 7PX 0.00000 0.00000 0.00000 -0.87950 0.00000
|
|
67 7PY 0.00000 0.00000 -0.87950 0.00000 0.00000
|
|
68 7PZ 0.74576 0.59125 0.00000 0.00000 -1.08443
|
|
69 8D 0 0.09071 0.16379 0.00000 0.00000 -0.61205
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.16239 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.16239 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.18358 0.00717 0.00000 0.00000 0.36372
|
|
75 9D+1 0.00000 0.00000 0.00000 0.09444 0.00000
|
|
76 9D-1 0.00000 0.00000 0.09444 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 1.01488 0.04187 0.00000 0.00000 0.07612
|
|
80 10F+1 0.00000 0.00000 0.00000 0.03555 0.00000
|
|
81 10F-1 0.00000 0.00000 0.03555 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 8.53575 8.53575 8.89623 8.92825 8.92825
|
|
1 1 Li 1S 0.00000 0.00000 0.22715 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.38337 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.51547 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.10491 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.13795 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03567
|
|
7 6PY 0.00000 0.00000 0.00000 0.03567 0.00000
|
|
8 6PZ 0.00000 0.00000 0.50929 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.56294
|
|
10 7PY 0.00000 0.00000 0.00000 0.56294 0.00000
|
|
11 7PZ 0.00000 0.00000 0.96154 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.15751
|
|
13 8PY 0.00000 0.00000 0.00000 -0.15751 0.00000
|
|
14 8PZ 0.00000 0.00000 0.22066 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.05170
|
|
16 9PY 0.00000 0.00000 0.00000 0.05170 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.00100 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.27146 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.23076
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.23076 0.00000
|
|
21 10D+2 -0.00078 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00078 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.17147 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.54790
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.54790 0.00000
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26 11D+2 0.08166 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.08166 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -0.26405 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.04669
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30 12D-1 0.00000 0.00000 0.00000 0.04669 0.00000
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31 12D+2 -0.01616 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 -0.01616 0.00000 0.00000 0.00000
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33 13F 0 0.00000 0.00000 -0.14849 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.54147
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35 13F-1 0.00000 0.00000 0.00000 0.54147 0.00000
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36 13F+2 -0.10460 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 -0.10460 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 0.00000 0.00000 0.17370 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.07613
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42 14F-1 0.00000 0.00000 0.00000 0.07613 0.00000
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44 14F-2 0.00000 -0.02996 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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47 15G 0 0.00000 0.00000 0.13120 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.32719
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49 15G-1 0.00000 0.00000 0.00000 -0.32719 0.00000
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50 15G+2 0.15589 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.15589 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.60097 0.00000 0.00000
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57 2S 0.00000 0.00000 -1.26527 0.00000 0.00000
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58 3S 0.00000 0.00000 1.69540 0.00000 0.00000
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59 4S 0.00000 0.00000 1.11128 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 -0.26106
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61 5PY 0.00000 0.00000 0.00000 -0.26106 0.00000
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62 5PZ 0.00000 0.00000 0.76539 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.40855
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64 6PY 0.00000 0.00000 0.00000 0.40855 0.00000
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65 6PZ 0.00000 0.00000 -1.12308 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 -1.17698
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67 7PY 0.00000 0.00000 0.00000 -1.17698 0.00000
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68 7PZ 0.00000 0.00000 1.50790 0.00000 0.00000
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69 8D 0 0.00000 0.00000 -1.12108 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 1.31799
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71 8D-1 0.00000 0.00000 0.00000 1.31799 0.00000
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72 8D+2 1.25755 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 1.25755 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.85200 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 -1.08265
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76 9D-1 0.00000 0.00000 0.00000 -1.08265 0.00000
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77 9D+2 -0.73908 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 -0.73908 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.11775 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 -0.11110
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81 10F-1 0.00000 0.00000 0.00000 -0.11110 0.00000
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82 10F+2 -0.07879 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 -0.07879 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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Alpha Density Matrix:
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|
1 2 3 4 5
|
|
1 1 Li 1S 0.59366
|
|
2 2S -0.21983 0.08672
|
|
3 3S -0.02036 0.01972 0.02862
|
|
4 4S -0.00998 0.01309 0.02187 0.01677
|
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5 5S -0.00459 0.00531 0.00843 0.00645 0.00248
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6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
8 6PZ 0.01643 -0.01048 -0.01064 -0.00805 -0.00311
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9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.01734 -0.01499 -0.02023 -0.01543 -0.00595
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00490 -0.00648 -0.01086 -0.00833 -0.00320
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00099 -0.00104 -0.00158 -0.00121 -0.00047
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18 10D 0 -0.00380 0.00206 0.00162 0.00122 0.00047
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.00579 0.00311 0.00241 0.00180 0.00070
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -0.00146 0.00200 0.00338 0.00259 0.00100
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29 12D+1 0.00000 0.00000 0.00000 0.00000 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 0.00310 -0.00139 -0.00067 -0.00048 -0.00019
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35 13F-1 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 0.00063 -0.00059 -0.00085 -0.00065 -0.00025
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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 0.00000 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 15G 0 -0.00093 0.00052 0.00043 0.00032 0.00012
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S -0.00496 0.00653 0.01093 0.00838 0.00323
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|
57 2S -0.01474 0.01748 0.02806 0.02150 0.00827
|
|
58 3S -0.00939 0.02524 0.05020 0.03862 0.01485
|
|
59 4S -0.01926 0.02545 0.04263 0.03268 0.01258
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ -0.00017 0.00013 0.00015 0.00012 0.00004
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00029 0.00017 0.00062 0.00048 0.00018
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00628 -0.00118 0.00242 0.00192 0.00073
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69 8D 0 -0.00025 0.00007 -0.00004 -0.00003 -0.00001
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 7 8 9 10
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|
6 6PX 0.00000
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7 6PY 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00409
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|
9 7PX 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00757 0.00000 0.00000
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12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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14 8PZ 0.00000 0.00000 0.00400 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00000 0.00000 0.00059 0.00000 0.00000
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18 10D 0 0.00000 0.00000 -0.00064 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 0.00000 0.00000 -0.00096 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 0.00000 0.00000 -0.00124 0.00000 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00029 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00032 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.00000 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 15G 0 0.00000 0.00000 -0.00017 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 -0.00402 0.00000 0.00000
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|
57 2S 0.00000 0.00000 -0.01036 0.00000 0.00000
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|
58 3S 0.00000 0.00000 -0.01827 0.00000 0.00000
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|
59 4S 0.00000 0.00000 -0.01569 0.00000 0.00000
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|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 -0.00022 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 -0.00078 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 -0.00013 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
11 12 13 14 15
|
|
11 7PZ 0.01432
|
|
12 8PX 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.00000
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|
14 8PZ 0.00766 0.00000 0.00000 0.00414
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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17 9PZ 0.00112 0.00000 0.00000 0.00060 0.00000
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18 10D 0 -0.00116 0.00000 0.00000 -0.00060 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 11D 0 -0.00172 0.00000 0.00000 -0.00089 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 12D 0 -0.00238 0.00000 0.00000 -0.00129 0.00000
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 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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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S -0.00771 0.00000 0.00000 -0.00416 0.00000
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57 2S -0.01981 0.00000 0.00000 -0.01067 0.00000
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58 3S -0.03536 0.00000 0.00000 -0.01918 0.00000
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59 4S -0.03008 0.00000 0.00000 -0.01623 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ -0.00011 0.00000 0.00000 -0.00006 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ -0.00043 0.00000 0.00000 -0.00024 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ -0.00167 0.00000 0.00000 -0.00096 0.00000
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69 8D 0 0.00002 0.00000 0.00000 0.00002 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
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41 14F+1 0.00000
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42 14F-1 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000
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44 14F-2 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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 47 48 49 50
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46 14F-3 0.00000
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47 15G 0 0.00000 0.00001
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48 15G+1 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00016 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00041 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00072 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00062 0.00000 0.00000 0.00000
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
51 52 53 54 55
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|
51 15G-2 0.00000
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52 15G+3 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.00419
|
|
57 2S 0.01074 0.02756
|
|
58 3S 0.01930 0.04947 0.08927
|
|
59 4S 0.01634 0.04190 0.07529 0.06371
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00006 0.00015 0.00027 0.00023 0.00000
|
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00024 0.00061 0.00111 0.00093 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00096 0.00244 0.00460 0.00375 0.00000
|
|
69 8D 0 -0.00002 -0.00004 -0.00008 -0.00006 0.00000
|
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00018 0.00045 0.00086 0.00069 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00002 0.00005 0.00010 0.00008 0.00000
|
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00000
|
|
62 5PZ 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00006
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00000
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67 7PY 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00031
|
|
69 8D 0 0.00000 0.00000 -0.00001 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00006 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
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72 8D+2 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000
|
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74 9D 0 0.00000 0.00000 0.00000 0.00001
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00000
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77 9D+2 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
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|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 0.59366
|
|
2 2S -0.21983 0.08672
|
|
3 3S -0.02036 0.01972 0.02862
|
|
4 4S -0.00998 0.01309 0.02187 0.01677
|
|
5 5S -0.00459 0.00531 0.00843 0.00645 0.00248
|
|
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 0.01643 -0.01048 -0.01064 -0.00805 -0.00311
|
|
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 0.01734 -0.01499 -0.02023 -0.01543 -0.00595
|
|
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 0.00490 -0.00648 -0.01086 -0.00833 -0.00320
|
|
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 0.00099 -0.00104 -0.00158 -0.00121 -0.00047
|
|
18 10D 0 -0.00380 0.00206 0.00162 0.00122 0.00047
|
|
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 -0.00579 0.00311 0.00241 0.00180 0.00070
|
|
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 -0.00146 0.00200 0.00338 0.00259 0.00100
|
|
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 0.00310 -0.00139 -0.00067 -0.00048 -0.00019
|
|
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 0.00063 -0.00059 -0.00085 -0.00065 -0.00025
|
|
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 15G 0 -0.00093 0.00052 0.00043 0.00032 0.00012
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.00419
|
|
57 2S 0.01074 0.02756
|
|
58 3S 0.01930 0.04947 0.08927
|
|
59 4S 0.01634 0.04190 0.07529 0.06371
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00006 0.00015 0.00027 0.00023 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00024 0.00061 0.00111 0.00093 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00096 0.00244 0.00460 0.00375 0.00000
|
|
69 8D 0 -0.00002 -0.00004 -0.00008 -0.00006 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00018 0.00045 0.00086 0.00069 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00002 0.00005 0.00010 0.00008 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00000
|
|
62 5PZ 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00006
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00000
|
|
67 7PY 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00031
|
|
69 8D 0 0.00000 0.00000 -0.00001 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
|
|
72 8D+2 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00000
|
|
77 9D+2 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Li 1S 1.18731
|
|
2 2S 0.34743 0.17344
|
|
3 3S -0.01070 -0.02230 0.05723
|
|
4 4S -0.00326 -0.00989 0.04011 0.03353
|
|
5 5S -0.00086 -0.00240 0.01168 0.01158 0.00497
|
|
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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00010 0.00182 0.00130 0.00036
|
|
57 2S -0.00016 -0.00152 0.01233 0.00887 0.00250
|
|
58 3S -0.00114 -0.00829 0.04393 0.03285 0.00974
|
|
59 4S -0.00440 -0.01355 0.05541 0.04542 0.01517
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00001 -0.00003 0.00015 0.00006 0.00001
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00180 0.00075 0.00161 0.00071 0.00010
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00022 0.00013 0.00005 0.00001 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00819
|
|
9 7PX 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 0.00955 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 0.00220 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 0.00012 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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00051 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00395 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.01205 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00748 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.02864
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000
|
|
14 8PZ 0.01148 0.00000 0.00000 0.00827
|
|
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 0.00083 0.00000 0.00000 0.00093 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
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
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51 15G-2 0.00000
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52 15G+3 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000
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54 15G+4 0.00000 0.00000 0.00000 0.00000
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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56 57 58 59 60
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56 2 H 1S 0.00838
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57 2S 0.01530 0.05513
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58 3S 0.01482 0.07884 0.17855
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59 4S 0.00616 0.03928 0.12333 0.12742
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60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 62 63 64 65
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61 5PY 0.00000
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62 5PZ 0.00000 0.00000
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63 6PX 0.00000 0.00000 0.00000
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64 6PY 0.00000 0.00000 0.00000 0.00000
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65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00003
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66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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68 7PZ 0.00000 0.00001 0.00000 0.00000 0.00009
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69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 67 68 69 70
|
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66 7PX 0.00000
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67 7PY 0.00000 0.00000
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68 7PZ 0.00000 0.00000 0.00063
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69 8D 0 0.00000 0.00000 0.00000 0.00000
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71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 72 73 74 75
|
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71 8D-1 0.00000
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72 8D+2 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00003
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
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76 9D-1 0.00000
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77 9D+2 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000
|
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79 10F 0 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
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81 10F-1 0.00000
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82 10F+2 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Li 1S 1.51624 0.75812 0.75812 0.00000
|
|
2 2S 0.46366 0.23183 0.23183 0.00000
|
|
3 3S 0.19134 0.09567 0.09567 0.00000
|
|
4 4S 0.16130 0.08065 0.08065 0.00000
|
|
5 5S 0.05285 0.02643 0.02643 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04489 0.02245 0.02245 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.14512 0.07256 0.07256 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.06588 0.03294 0.03294 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00548 0.00274 0.00274 0.00000
|
|
18 10D 0 0.00431 0.00215 0.00215 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00939 0.00469 0.00469 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.01146 0.00573 0.00573 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 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 0.00150 0.00075 0.00075 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 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 0.00202 0.00101 0.00101 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 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 15G 0 0.00068 0.00034 0.00034 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.05304 0.02652 0.02652 0.00000
|
|
57 2S 0.24178 0.12089 0.12089 0.00000
|
|
58 3S 0.55905 0.27952 0.27952 0.00000
|
|
59 4S 0.46224 0.23112 0.23112 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00005 0.00002 0.00002 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00054 0.00027 0.00027 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00669 0.00335 0.00335 0.00000
|
|
69 8D 0 -0.00001 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00049 0.00024 0.00024 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2
|
|
1 Li 2.278025 0.398088
|
|
2 H 0.398088 0.925798
|
|
Atomic-Atomic Spin Densities.
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
2 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Li 0.323887 0.000000
|
|
2 H -0.323887 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Li 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 20.3393
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 6.0370 Tot= 6.0370
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -5.2848 YY= -5.2848 ZZ= -7.3970
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7040 YY= 0.7040 ZZ= -1.4081
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 15.3949 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 4.3297 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 4.3297 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -11.9367 YYYY= -11.9367 ZZZZ= -37.4047 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.9789 XXZZ= -7.9694 YYZZ= -7.9694
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.832780444388D-01 E-N=-2.042752624786D+01 KE= 7.982129617549D+00
|
|
Symmetry A1 KE= 7.982129617549D+00
|
|
Symmetry A2 KE=-1.563386500323D-52
|
|
Symmetry B1 KE= 0.000000000000D+00
|
|
Symmetry B2 KE= 0.000000000000D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -2.447168 3.604549
|
|
2 O -0.300592 0.386516
|
|
3 V -0.003517 0.076755
|
|
4 V 0.030185 0.045925
|
|
5 V 0.030185 0.045925
|
|
6 V 0.058621 0.082603
|
|
7 V 0.077649 0.157171
|
|
8 V 0.104800 0.163212
|
|
9 V 0.104800 0.163212
|
|
10 V 0.160254 0.219576
|
|
11 V 0.187523 0.211356
|
|
12 V 0.187523 0.211356
|
|
13 V 0.194309 0.212555
|
|
14 V 0.194309 0.212555
|
|
15 V 0.232951 0.271227
|
|
16 V 0.319529 0.560960
|
|
17 V 0.324277 0.463694
|
|
18 V 0.324277 0.463694
|
|
19 V 0.369247 0.448695
|
|
20 V 0.474075 0.643795
|
|
21 V 0.482853 0.511701
|
|
22 V 0.482853 0.511701
|
|
23 V 0.486891 0.518106
|
|
24 V 0.486891 0.518106
|
|
25 V 0.493371 0.519495
|
|
26 V 0.493371 0.519495
|
|
27 V 0.577097 0.645722
|
|
28 V 0.585054 0.658029
|
|
29 V 0.585054 0.658029
|
|
30 V 0.587958 0.658564
|
|
31 V 0.587958 0.658564
|
|
32 V 0.832116 1.066597
|
|
33 V 0.886963 1.083061
|
|
34 V 1.037547 1.108087
|
|
35 V 1.037547 1.108087
|
|
36 V 1.116963 1.708826
|
|
37 V 1.116963 1.708826
|
|
38 V 1.237682 1.315965
|
|
39 V 1.237682 1.315965
|
|
40 V 1.238504 1.309000
|
|
41 V 1.238504 1.309000
|
|
42 V 1.241775 1.316779
|
|
43 V 1.241775 1.316779
|
|
44 V 1.261434 1.559370
|
|
45 V 1.289919 1.419487
|
|
46 V 1.289919 1.419487
|
|
47 V 1.343100 1.443617
|
|
48 V 1.343100 1.443617
|
|
49 V 1.351187 1.442397
|
|
50 V 1.351187 1.442397
|
|
51 V 1.383354 1.608349
|
|
52 V 1.479362 1.689837
|
|
53 V 1.498376 1.604357
|
|
54 V 1.498376 1.604357
|
|
55 V 1.520160 1.747810
|
|
56 V 1.520160 1.747810
|
|
57 V 1.526282 1.681599
|
|
58 V 1.526282 1.681599
|
|
59 V 1.724856 2.090023
|
|
60 V 2.154927 2.571450
|
|
61 V 2.581826 2.580523
|
|
62 V 2.581826 2.580523
|
|
63 V 2.589448 3.817857
|
|
64 V 2.811807 2.963085
|
|
65 V 2.811807 2.963085
|
|
66 V 3.080068 3.661700
|
|
67 V 3.129921 3.172161
|
|
68 V 3.129921 3.172161
|
|
69 V 3.872077 7.234746
|
|
70 V 6.263243 6.321517
|
|
71 V 6.263243 6.321517
|
|
72 V 6.338349 6.414842
|
|
73 V 6.338349 6.414842
|
|
74 V 6.355228 6.451948
|
|
75 V 6.355228 6.451948
|
|
76 V 6.421410 6.592083
|
|
77 V 8.009672 9.924531
|
|
78 V 8.213654 8.871488
|
|
79 V 8.213654 8.871488
|
|
80 V 8.430489 9.206278
|
|
81 V 8.535749 8.855775
|
|
82 V 8.535749 8.855775
|
|
83 V 8.896234 9.565601
|
|
84 V 8.928251 9.268281
|
|
85 V 8.928251 9.268281
|
|
Total kinetic energy from orbitals= 7.982129617549D+00
|
|
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 H(1) 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 H(1) 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 Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H1Li1\LOOS\30-Mar-2019\0\
|
|
\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver
|
|
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9871809\MP2=-8.0160961\MP3=-8.0
|
|
214232\PUHF=-7.9871809\PMP2-0=-8.0160961\MP4SDQ=-8.0231389\CCSD=-8.023
|
|
9171\CCSD(T)=-8.0239171\RMSD=3.547e-09\PG=C*V [C*(H1Li1)]\\@
|
|
|
|
|
|
UPON JULIA'S CLOTHES
|
|
|
|
WHENAS IN SILKS MY JULIA GOES,
|
|
THEN, THEN, METHINKS, HOW SWEETLY FLOWS
|
|
THAT LIQUEFACTION OF HER CLOTHES.
|
|
|
|
NEXT, WHEN I CAST MINE EYES, AND SEE
|
|
THAT BRAVE VIBRATION, EACH WAY FREE,
|
|
O, HOW THAT GLITTERING TAKETH ME!
|
|
-- ROBERT HERRICK, 1648
|
|
Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds.
|
|
File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 12:34:43 2019.
|