7356 lines
493 KiB
Plaintext
7356 lines
493 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=F2.inp
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Output=F2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-46439.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46440.
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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 05:21:23 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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F
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F 1 FF
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Variables:
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FF 1.38793
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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= 19 19
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AtmWgt= 18.9984033 18.9984033
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.6288670 2.6288670
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AtZNuc= 9.0000000 9.0000000
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Leave Link 101 at Sat Mar 30 05:21:23 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 9 0 0.000000 0.000000 0.000000
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2 9 0 0.000000 0.000000 1.387925
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---------------------------------------------------------------------
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Stoichiometry F2
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Framework group D*H[C*(F.F)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 9 0 0.000000 0.000000 0.693963
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2 9 0 0.000000 0.000000 -0.693963
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
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Leave Link 202 at Sat Mar 30 05:21:23 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: 6 primitive shells out of 66 were deleted.
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AO basis set (Overlap normalization):
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Atom F1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
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0.1843000000D+01 0.1000000000D+01
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Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.311399203773
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0.7124000000D+00 0.1000000000D+01
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Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.311399203773
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0.2637000000D+00 0.1000000000D+01
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Atom F1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.311399203773
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.311399203773
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0.1953000000D+01 0.1000000000D+01
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Atom F1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.311399203773
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0.6702000000D+00 0.1000000000D+01
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Atom F1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.311399203773
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0.2166000000D+00 0.1000000000D+01
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Atom F1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.311399203773
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0.5014000000D+01 0.1000000000D+01
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Atom F1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.311399203773
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0.1725000000D+01 0.1000000000D+01
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Atom F1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.311399203773
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0.5860000000D+00 0.1000000000D+01
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Atom F1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.311399203773
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0.3562000000D+01 0.1000000000D+01
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Atom F1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.311399203773
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0.1148000000D+01 0.1000000000D+01
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Atom F1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 1.311399203773
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0.2376000000D+01 0.1000000000D+01
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Atom F2 Shell 16 S 8 bf 56 - 56 0.000000000000 0.000000000000 -1.311399203773
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0.7453000000D+05 0.2873600224D-03
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0.1117000000D+05 0.2212038553D-02
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0.2543000000D+04 0.1171492028D-01
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0.7210000000D+03 0.4706365356D-01
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0.2359000000D+03 0.1588429298D+00
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0.8560000000D+02 0.3885366083D+00
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0.3355000000D+02 0.6570324899D+00
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0.5915000000D+01 -0.5118788342D+00
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Atom F2 Shell 17 S 7 bf 57 - 57 0.000000000000 0.000000000000 -1.311399203773
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0.1117000000D+05 -0.1141274556D-04
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0.7210000000D+03 -0.5115026431D-03
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0.2359000000D+03 -0.2370727647D-02
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0.8560000000D+02 -0.2583561698D-01
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0.3355000000D+02 -0.1101023293D+00
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0.1393000000D+02 -0.4731854536D+00
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0.5915000000D+01 -0.4549122484D+00
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Atom F2 Shell 18 S 1 bf 58 - 58 0.000000000000 0.000000000000 -1.311399203773
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0.1843000000D+01 0.1000000000D+01
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Atom F2 Shell 19 S 1 bf 59 - 59 0.000000000000 0.000000000000 -1.311399203773
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0.7124000000D+00 0.1000000000D+01
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Atom F2 Shell 20 S 1 bf 60 - 60 0.000000000000 0.000000000000 -1.311399203773
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0.2637000000D+00 0.1000000000D+01
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Atom F2 Shell 21 P 3 bf 61 - 63 0.000000000000 0.000000000000 -1.311399203773
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0.8039000000D+02 0.3138418892D-01
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0.1863000000D+02 0.2185767586D+00
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0.5694000000D+01 0.8332559023D+00
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Atom F2 Shell 22 P 1 bf 64 - 66 0.000000000000 0.000000000000 -1.311399203773
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0.1953000000D+01 0.1000000000D+01
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Atom F2 Shell 23 P 1 bf 67 - 69 0.000000000000 0.000000000000 -1.311399203773
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0.6702000000D+00 0.1000000000D+01
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Atom F2 Shell 24 P 1 bf 70 - 72 0.000000000000 0.000000000000 -1.311399203773
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0.2166000000D+00 0.1000000000D+01
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Atom F2 Shell 25 D 1 bf 73 - 77 0.000000000000 0.000000000000 -1.311399203773
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0.5014000000D+01 0.1000000000D+01
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Atom F2 Shell 26 D 1 bf 78 - 82 0.000000000000 0.000000000000 -1.311399203773
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0.1725000000D+01 0.1000000000D+01
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Atom F2 Shell 27 D 1 bf 83 - 87 0.000000000000 0.000000000000 -1.311399203773
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0.5860000000D+00 0.1000000000D+01
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Atom F2 Shell 28 F 1 bf 88 - 94 0.000000000000 0.000000000000 -1.311399203773
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0.3562000000D+01 0.1000000000D+01
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Atom F2 Shell 29 F 1 bf 95 - 101 0.000000000000 0.000000000000 -1.311399203773
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0.1148000000D+01 0.1000000000D+01
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Atom F2 Shell 30 G 1 bf 102 - 110 0.000000000000 0.000000000000 -1.311399203773
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0.2376000000D+01 0.1000000000D+01
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There are 30 symmetry adapted cartesian basis functions of AG symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 16 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 8 symmetry adapted cartesian basis functions of AU symmetry.
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There are 30 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 16 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 22 symmetry adapted basis functions of AG symmetry.
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There are 7 symmetry adapted basis functions of B1G symmetry.
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There are 13 symmetry adapted basis functions of B2G symmetry.
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There are 13 symmetry adapted basis functions of B3G symmetry.
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There are 7 symmetry adapted basis functions of AU symmetry.
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There are 22 symmetry adapted basis functions of B1U symmetry.
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There are 13 symmetry adapted basis functions of B2U symmetry.
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There are 13 symmetry adapted basis functions of B3U symmetry.
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110 basis functions, 178 primitive gaussians, 140 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 30.8830445249 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 05:21:23 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
|
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One-electron integral symmetry used in STVInt
|
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NBasis= 110 RedAO= T EigKep= 6.08D-03 NBF= 22 7 13 13 7 22 13 13
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NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13
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Leave Link 302 at Sat Mar 30 05:21:23 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
|
DipDrv: MaxL=1.
|
||
|
|
Leave Link 303 at Sat Mar 30 05:21:23 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
|
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
Harris En= -198.730394690808
|
||
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
|
Initial guess orbital symmetries:
|
||
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
|
(PIG)
|
||
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG) (PIG)
|
||
|
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU)
|
||
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
||
|
|
(PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PHIU)
|
||
|
|
(PHIU) (SGG) (PHIG) (PHIG) (SGU) (DLTU) (DLTU)
|
||
|
|
(DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU)
|
||
|
|
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU)
|
||
|
|
(PIU) (DLTG) (DLTG) (PHIU) (PHIU) (?A) (?A) (?B)
|
||
|
|
(?B) (PHIG) (PHIG) (DLTU) (DLTU) (PIU) (PIU) (PIG)
|
||
|
|
(PIG) (SGU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
|
||
|
|
(PHIU) (PHIU) (PHIG) (PHIG) (PIU) (PIU) (DLTU)
|
||
|
|
(DLTU) (SGG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||
|
|
(PIG) (PIG) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU)
|
||
|
|
(SGG) (SGU)
|
||
|
|
The electronic state of the initial guess is 1-SGG.
|
||
|
|
Leave Link 401 at Sat Mar 30 05:21:23 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
|
Restricted open shell SCF:
|
||
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
|
Integral symmetry usage will be decided dynamically.
|
||
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=23285649.
|
||
|
|
IVT= 79522 IEndB= 79522 NGot= 33554432 MDV= 28725733
|
||
|
|
LenX= 28725733 LenY= 28705692
|
||
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
|
Requested convergence on energy=1.00D-06.
|
||
|
|
No special actions if energy rises.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -198.734405890131
|
||
|
|
DIIS: error= 1.09D-01 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -198.734405890131 IErMin= 1 ErrMin= 1.09D-01
|
||
|
|
ErrMax= 1.09D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-01 BMatP= 2.42D-01
|
||
|
|
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.758 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.758 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
|
||
|
|
Damping current iteration by 5.00D-01
|
||
|
|
RMSDP=8.97D-04 MaxDP=1.91D-02 OVMax= 3.71D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -198.751978475349 Delta-E= -0.017572585218 Rises=F Damp=T
|
||
|
|
DIIS: error= 5.58D-02 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -198.751978475349 IErMin= 2 ErrMin= 5.58D-02
|
||
|
|
ErrMax= 5.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-02 BMatP= 2.42D-01
|
||
|
|
IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01
|
||
|
|
Coeff-Com: -0.107D+01 0.207D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.472D+00 0.147D+01
|
||
|
|
Gap= 0.762 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.83D-04 MaxDP=1.08D-02 DE=-1.76D-02 OVMax= 6.87D-03
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -198.771034204142 Delta-E= -0.019055728793 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.26D-03 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -198.771034204142 IErMin= 3 ErrMin= 2.26D-03
|
||
|
|
ErrMax= 2.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-04 BMatP= 6.60D-02
|
||
|
|
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.26D-02
|
||
|
|
Coeff-Com: 0.110D+00-0.250D+00 0.114D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.108D+00-0.245D+00 0.114D+01
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=5.91D-05 MaxDP=1.04D-03 DE=-1.91D-02 OVMax= 2.82D-03
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -198.771137444704 Delta-E= -0.000103240562 Rises=F Damp=F
|
||
|
|
DIIS: error= 6.08D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -198.771137444704 IErMin= 4 ErrMin= 6.08D-04
|
||
|
|
ErrMax= 6.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-06 BMatP= 1.57D-04
|
||
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.08D-03
|
||
|
|
Coeff-Com: 0.273D-01-0.532D-01-0.867D-02 0.103D+01
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: 0.271D-01-0.529D-01-0.862D-02 0.103D+01
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=9.42D-06 MaxDP=1.61D-04 DE=-1.03D-04 OVMax= 7.58D-04
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -198.771140622392 Delta-E= -0.000003177688 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.18D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -198.771140622392 IErMin= 5 ErrMin= 8.18D-05
|
||
|
|
ErrMax= 8.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 4.91D-06
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||
|
|
Coeff: -0.284D-02 0.696D-02-0.505D-01 0.130D+00 0.917D+00
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.07D-06 MaxDP=3.37D-05 DE=-3.18D-06 OVMax= 8.87D-05
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -198.771140751007 Delta-E= -0.000000128615 Rises=F Damp=F
|
||
|
|
DIIS: error= 8.97D-06 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -198.771140751007 IErMin= 6 ErrMin= 8.97D-06
|
||
|
|
ErrMax= 8.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.97D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||
|
|
Coeff: 0.880D-04-0.419D-03 0.932D-02-0.377D-01-0.181D+00 0.121D+01
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.74D-07 MaxDP=6.84D-06 DE=-1.29D-07 OVMax= 2.29D-05
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -198.771140753488 Delta-E= -0.000000002482 Rises=F Damp=F
|
||
|
|
DIIS: error= 9.52D-07 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -198.771140753488 IErMin= 7 ErrMin= 9.52D-07
|
||
|
|
ErrMax= 9.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 2.05D-09
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||
|
|
Coeff-Com: 0.119D+01
|
||
|
|
Coeff: 0.619D-04-0.960D-04-0.909D-03 0.501D-02 0.223D-01-0.221D+00
|
||
|
|
Coeff: 0.119D+01
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.35D-08 MaxDP=4.88D-07 DE=-2.48D-09 OVMax= 2.12D-06
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -198.771140753512 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.42D-08 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -198.771140753512 IErMin= 8 ErrMin= 7.42D-08
|
||
|
|
ErrMax= 7.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 2.12D-11
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||
|
|
Coeff-Com: -0.187D+00 0.116D+01
|
||
|
|
Coeff: -0.302D-05 0.346D-05 0.960D-04-0.518D-03-0.232D-02 0.262D-01
|
||
|
|
Coeff: -0.187D+00 0.116D+01
|
||
|
|
Gap= 0.767 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.22D-09 MaxDP=4.61D-08 DE=-2.37D-11 OVMax= 1.33D-07
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -198.771140754 A.U. after 8 cycles
|
||
|
|
NFock= 8 Conv=0.22D-08 -V/T= 2.0007
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 1.986246850745D+02 PE=-5.382712431955D+02 EE= 1.099923728427D+02
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
|
Leave Link 502 at Sat Mar 30 05:21:26 2019, MaxMem= 33554432 cpu: 1.9
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
|
ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 9.18D-05
|
||
|
|
Largest core mixing into a valence orbital is 2.20D-05
|
||
|
|
Largest valence mixing into a core orbital is 9.18D-05
|
||
|
|
Largest core mixing into a valence orbital is 2.20D-05
|
||
|
|
Range of M.O.s used for correlation: 3 110
|
||
|
|
NBasis= 110 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
||
|
|
NROrb= 108 NOA= 7 NOB= 7 NVA= 101 NVB= 101
|
||
|
|
Singles contribution to E2= -0.9290305050D-15
|
||
|
|
Leave Link 801 at Sat Mar 30 05:21:27 2019, MaxMem= 33554432 cpu: 1.3
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 4 MOrb= 7 LenV= 32993092
|
||
|
|
LASXX= 530476 LTotXX= 530476 LenRXX= 1080580
|
||
|
|
LTotAB= 550104 MaxLAS= 4138344 LenRXY= 0
|
||
|
|
NonZer= 1611056 LenScr= 2949120 LnRSAI= 4138344
|
||
|
|
LnScr1= 6553600 LExtra= 0 Total= 14721644
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
ModeAB= 4 MOrb= 7 LenV= 32993092
|
||
|
|
LASXX= 530476 LTotXX= 530476 LenRXX= 1011325
|
||
|
|
LTotAB= 480849 MaxLAS= 4138344 LenRXY= 0
|
||
|
|
NonZer= 1541801 LenScr= 2883584 LnRSAI= 4138344
|
||
|
|
LnScr1= 6553600 LExtra= 0 Total= 14586853
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
|
(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 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||
|
|
alpha-beta T2 = 0.8313627776D-01 E2= -0.4280769599D+00
|
||
|
|
beta-beta T2 = 0.1348699200D-01 E2= -0.6934588083D-01
|
||
|
|
ANorm= 0.1053617702D+01
|
||
|
|
E2 = -0.5667687216D+00 EUMP2 = -0.19933790947510D+03
|
||
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
|
E(PUHF)= -0.19877114075D+03 E(PMP2)= -0.19933790948D+03
|
||
|
|
Leave Link 804 at Sat Mar 30 05:21:34 2019, MaxMem= 33554432 cpu: 6.4
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=23167290.
|
||
|
|
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= 6105 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= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
MP4(R+Q)= 0.88910469D-02
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 9.3328176D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5545492679
|
||
|
|
E3= 0.35976617D-02 EROMP3= -0.19933431181D+03
|
||
|
|
E4(SDQ)= -0.58702616D-02 ROMP4(SDQ)= -0.19934018208D+03
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.55428001 E(Corr)= -199.32542077
|
||
|
|
NORM(A)= 0.10498102D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 4.3208022D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5533447304
|
||
|
|
DE(Corr)= -0.55098913 E(CORR)= -199.32212988 Delta= 3.29D-03
|
||
|
|
NORM(A)= 0.10495975D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 2.9138652D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5601136970
|
||
|
|
DE(Corr)= -0.55603394 E(CORR)= -199.32717469 Delta=-5.04D-03
|
||
|
|
NORM(A)= 0.10521804D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 2.2498789D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5677890194
|
||
|
|
DE(Corr)= -0.55846852 E(CORR)= -199.32960927 Delta=-2.43D-03
|
||
|
|
NORM(A)= 0.10587198D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 3.8279236D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5669913012
|
||
|
|
DE(Corr)= -0.56842127 E(CORR)= -199.33956202 Delta=-9.95D-03
|
||
|
|
NORM(A)= 0.10579199D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 9.1162322D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671699029
|
||
|
|
DE(Corr)= -0.56684885 E(CORR)= -199.33798961 Delta= 1.57D-03
|
||
|
|
NORM(A)= 0.10581682D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 1.3836913D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671652131
|
||
|
|
DE(Corr)= -0.56716695 E(CORR)= -199.33830770 Delta=-3.18D-04
|
||
|
|
NORM(A)= 0.10581763D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 7.3374203D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671705729
|
||
|
|
DE(Corr)= -0.56716993 E(CORR)= -199.33831068 Delta=-2.98D-06
|
||
|
|
NORM(A)= 0.10581742D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 2.0420437D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671671259
|
||
|
|
DE(Corr)= -0.56716570 E(CORR)= -199.33830645 Delta= 4.23D-06
|
||
|
|
NORM(A)= 0.10581738D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 7.3458118D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671682107
|
||
|
|
DE(Corr)= -0.56716708 E(CORR)= -199.33830783 Delta=-1.38D-06
|
||
|
|
NORM(A)= 0.10581748D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 2.6999447D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671676302
|
||
|
|
DE(Corr)= -0.56716744 E(CORR)= -199.33830819 Delta=-3.65D-07
|
||
|
|
NORM(A)= 0.10581750D+01
|
||
|
|
Iteration Nr. 12
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 4.9403421D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671678404
|
||
|
|
DE(Corr)= -0.56716782 E(CORR)= -199.33830857 Delta=-3.80D-07
|
||
|
|
NORM(A)= 0.10581750D+01
|
||
|
|
Iteration Nr. 13
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
|
Norm of the A-vectors is 2.0745246D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.5671677655
|
||
|
|
DE(Corr)= -0.56716775 E(CORR)= -199.33830850 Delta= 7.09D-08
|
||
|
|
NORM(A)= 0.10581750D+01
|
||
|
|
CI/CC converged in 13 iterations to DelEn= 7.09D-08 Conv= 1.00D-07 ErrA1= 2.07D-06 Conv= 1.00D-05
|
||
|
|
Dominant configurations:
|
||
|
|
***********************
|
||
|
|
Spin Case I J A B Value
|
||
|
|
ABAB 7 7 10 10 -0.148059D+00
|
||
|
|
Largest amplitude= 1.48D-01
|
||
|
|
Time for triples= 522.30 seconds.
|
||
|
|
T4(CCSD)= -0.20994402D-01
|
||
|
|
T5(CCSD)= 0.75895266D-03
|
||
|
|
CCSD(T)= -0.19935854395D+03
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Sat Mar 30 06:03:29 2019, MaxMem= 33554432 cpu: 544.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Population analysis using the SCF density.
|
||
|
|
|
||
|
|
**********************************************************************
|
||
|
|
|
||
|
|
Orbital symmetries:
|
||
|
|
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
|
||
|
|
(PIG)
|
||
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
|
||
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||
|
|
(SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG)
|
||
|
|
(PIG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (SGG) (PHIU)
|
||
|
|
(PHIU) (PHIG) (PHIG) (SGG) (SGU) (DLTU) (DLTU)
|
||
|
|
(DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (PIU)
|
||
|
|
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
|
||
|
|
(SGG) (DLTG) (DLTG) (PHIU) (PHIU) (?A) (?A) (?B)
|
||
|
|
(?B) (PHIG) (PHIG) (DLTU) (DLTU) (PIG) (PIG) (PIU)
|
||
|
|
(PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (DLTG) (DLTG)
|
||
|
|
(PHIU) (PHIU) (PIU) (PIU) (PHIG) (PHIG) (DLTU)
|
||
|
|
(DLTU) (SGG) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU)
|
||
|
|
(DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG)
|
||
|
|
(SGU)
|
||
|
|
The electronic state is 1-SGG.
|
||
|
|
Alpha occ. eigenvalues -- -26.42545 -26.42519 -1.77640 -1.49046 -0.81559
|
||
|
|
Alpha occ. eigenvalues -- -0.81559 -0.76009 -0.66107 -0.66107
|
||
|
|
Alpha virt. eigenvalues -- 0.10636 0.57720 0.64383 0.64383 0.69148
|
||
|
|
Alpha virt. eigenvalues -- 0.75584 0.75584 0.78621 1.22185 1.42664
|
||
|
|
Alpha virt. eigenvalues -- 1.42664 1.42961 1.42961 1.73848 1.73848
|
||
|
|
Alpha virt. eigenvalues -- 2.05313 2.19109 2.21602 2.21602 3.10928
|
||
|
|
Alpha virt. eigenvalues -- 3.10928 3.19054 3.33954 3.33954 4.11213
|
||
|
|
Alpha virt. eigenvalues -- 4.11213 4.17164 4.18925 4.18925 4.26252
|
||
|
|
Alpha virt. eigenvalues -- 4.40148 4.40148 4.57819 4.57819 4.60078
|
||
|
|
Alpha virt. eigenvalues -- 4.80875 4.95061 4.95061 5.27441 5.27441
|
||
|
|
Alpha virt. eigenvalues -- 5.42024 5.42024 5.46685 5.46685 5.49744
|
||
|
|
Alpha virt. eigenvalues -- 5.49744 5.51443 6.20395 6.20395 6.41847
|
||
|
|
Alpha virt. eigenvalues -- 7.42477 11.31004 11.31004 11.31433 11.55744
|
||
|
|
Alpha virt. eigenvalues -- 11.55744 11.80811 11.80811 11.91173 11.91173
|
||
|
|
Alpha virt. eigenvalues -- 11.92244 11.92244 11.94770 11.94770 12.23044
|
||
|
|
Alpha virt. eigenvalues -- 12.23044 12.67259 12.67259 12.76971 12.76971
|
||
|
|
Alpha virt. eigenvalues -- 12.89570 13.15129 13.15129 13.20984 14.13945
|
||
|
|
Alpha virt. eigenvalues -- 14.99328 14.99328 15.11868 15.11868 15.18088
|
||
|
|
Alpha virt. eigenvalues -- 15.18088 15.20794 15.20794 15.43515 15.43515
|
||
|
|
Alpha virt. eigenvalues -- 15.60325 15.92045 16.30255 16.30255 16.33806
|
||
|
|
Alpha virt. eigenvalues -- 16.33806 16.44398 16.44398 16.45113 16.45113
|
||
|
|
Alpha virt. eigenvalues -- 16.58058 16.58058 17.23630 17.97792 52.39486
|
||
|
|
Alpha virt. eigenvalues -- 54.59687
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
|
||
|
|
Eigenvalues -- -26.42545 -26.42519 -1.77640 -1.49046 -0.81559
|
||
|
|
1 1 F 1S -0.23289 -0.23290 -0.05104 -0.05491 0.00000
|
||
|
|
2 2S 0.59006 0.59005 0.21969 0.23832 0.00000
|
||
|
|
3 3S -0.01205 -0.01220 0.19349 0.21876 0.00000
|
||
|
|
4 4S 0.00140 0.00180 0.39216 0.42843 0.00000
|
||
|
|
5 5S -0.00059 -0.00138 0.15145 0.21259 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.13807
|
||
|
|
8 6PZ 0.00086 0.00082 -0.01838 0.02022 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.24461
|
||
|
|
11 7PZ -0.00023 -0.00028 -0.03469 0.03448 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.30266
|
||
|
|
14 8PZ 0.00016 0.00007 -0.04937 0.03964 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.14599
|
||
|
|
17 9PZ 0.00000 0.00037 -0.00600 0.00934 0.00000
|
||
|
|
18 10D 0 -0.00005 -0.00005 0.00004 -0.00119 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 -0.00109
|
||
|
|
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 0.00028 0.00034 0.00667 -0.00282 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 -0.00599
|
||
|
|
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 -0.00009 -0.00009 0.00828 -0.00616 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 -0.01184
|
||
|
|
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 0.00001 -0.00034 0.00033 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 0.00088
|
||
|
|
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 0.00006 -0.00002 -0.00424 0.00099 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 0.00549
|
||
|
|
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 -0.00001 0.00001 0.00083 -0.00006 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 -0.00068
|
||
|
|
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 F 1S -0.23289 0.23290 -0.05104 0.05491 0.00000
|
||
|
|
57 2S 0.59006 -0.59005 0.21969 -0.23832 0.00000
|
||
|
|
58 3S -0.01205 0.01220 0.19349 -0.21876 0.00000
|
||
|
|
59 4S 0.00140 -0.00180 0.39216 -0.42843 0.00000
|
||
|
|
60 5S -0.00059 0.00138 0.15145 -0.21259 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.13807
|
||
|
|
63 6PZ -0.00086 0.00082 0.01838 0.02022 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.24461
|
||
|
|
66 7PZ 0.00023 -0.00028 0.03469 0.03448 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.30266
|
||
|
|
69 8PZ -0.00016 0.00007 0.04937 0.03964 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.14599
|
||
|
|
72 9PZ 0.00000 0.00037 0.00600 0.00934 0.00000
|
||
|
|
73 10D 0 -0.00005 0.00005 0.00004 0.00119 0.00000
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74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00109
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76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 11D 0 0.00028 -0.00034 0.00667 0.00282 0.00000
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79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00599
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81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 12D 0 -0.00009 0.00009 0.00828 0.00616 0.00000
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84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 0.00000 0.01184
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86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 13F 0 0.00000 0.00001 0.00034 0.00033 0.00000
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89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00088
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91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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95 14F 0 -0.00006 -0.00002 0.00424 0.00099 0.00000
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96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00549
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98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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102 15G 0 -0.00001 -0.00001 0.00083 0.00006 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00068
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105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
|
||
|
|
Eigenvalues -- -0.81559 -0.76009 -0.66107 -0.66107 0.10636
|
||
|
|
1 1 F 1S 0.00000 -0.01196 0.00000 0.00000 0.01797
|
||
|
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2 2S 0.00000 0.05420 0.00000 0.00000 -0.08019
|
||
|
|
3 3S 0.00000 0.06236 0.00000 0.00000 -0.08130
|
||
|
|
4 4S 0.00000 0.08204 0.00000 0.00000 -0.11638
|
||
|
|
5 5S 0.00000 0.11399 0.00000 0.00000 -0.53900
|
||
|
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6 6PX 0.13807 0.00000 0.00000 0.15100 0.00000
|
||
|
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7 6PY 0.00000 0.00000 0.15100 0.00000 0.00000
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||
|
|
8 6PZ 0.00000 0.12817 0.00000 0.00000 0.13918
|
||
|
|
9 7PX 0.24461 0.00000 0.00000 0.26874 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 0.26874 0.00000 0.00000
|
||
|
|
11 7PZ 0.00000 0.22720 0.00000 0.00000 0.24658
|
||
|
|
12 8PX 0.30266 0.00000 0.00000 0.33015 0.00000
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||
|
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13 8PY 0.00000 0.00000 0.33015 0.00000 0.00000
|
||
|
|
14 8PZ 0.00000 0.30147 0.00000 0.00000 0.33939
|
||
|
|
15 9PX 0.14599 0.00000 0.00000 0.19681 0.00000
|
||
|
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16 9PY 0.00000 0.00000 0.19681 0.00000 0.00000
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||
|
|
17 9PZ 0.00000 0.13984 0.00000 0.00000 0.64570
|
||
|
|
18 10D 0 0.00000 -0.00203 0.00000 0.00000 0.00025
|
||
|
|
19 10D+1 -0.00109 0.00000 0.00000 -0.00013 0.00000
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||
|
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20 10D-1 0.00000 0.00000 -0.00013 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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||
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23 11D 0 0.00000 -0.01130 0.00000 0.00000 0.01403
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||
|
|
24 11D+1 -0.00599 0.00000 0.00000 0.00041 0.00000
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||
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25 11D-1 0.00000 0.00000 0.00041 0.00000 0.00000
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||
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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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||
|
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28 12D 0 0.00000 -0.02297 0.00000 0.00000 -0.03207
|
||
|
|
29 12D+1 -0.01184 0.00000 0.00000 0.00184 0.00000
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||
|
|
30 12D-1 0.00000 0.00000 0.00184 0.00000 0.00000
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||
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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33 13F 0 0.00000 0.00139 0.00000 0.00000 -0.00084
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||
|
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34 13F+1 0.00088 0.00000 0.00000 0.00072 0.00000
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||
|
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35 13F-1 0.00000 0.00000 0.00072 0.00000 0.00000
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||
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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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||
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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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 0.00646 0.00000 0.00000 0.00884
|
||
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41 14F+1 0.00549 0.00000 0.00000 0.00105 0.00000
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||
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42 14F-1 0.00000 0.00000 0.00105 0.00000 0.00000
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||
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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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||
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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 -0.00116 0.00000 0.00000 -0.00021
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||
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48 15G+1 -0.00068 0.00000 0.00000 0.00015 0.00000
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||
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49 15G-1 0.00000 0.00000 0.00015 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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||
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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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||
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55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
56 2 F 1S 0.00000 -0.01196 0.00000 0.00000 -0.01797
|
||
|
|
57 2S 0.00000 0.05420 0.00000 0.00000 0.08019
|
||
|
|
58 3S 0.00000 0.06236 0.00000 0.00000 0.08130
|
||
|
|
59 4S 0.00000 0.08204 0.00000 0.00000 0.11638
|
||
|
|
60 5S 0.00000 0.11399 0.00000 0.00000 0.53900
|
||
|
|
61 6PX 0.13807 0.00000 0.00000 -0.15100 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 -0.15100 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 -0.12817 0.00000 0.00000 0.13918
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||
|
|
64 7PX 0.24461 0.00000 0.00000 -0.26874 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 -0.26874 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 -0.22720 0.00000 0.00000 0.24658
|
||
|
|
67 8PX 0.30266 0.00000 0.00000 -0.33015 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 -0.33015 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 -0.30147 0.00000 0.00000 0.33939
|
||
|
|
70 9PX 0.14599 0.00000 0.00000 -0.19681 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 -0.19681 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 -0.13984 0.00000 0.00000 0.64570
|
||
|
|
73 10D 0 0.00000 -0.00203 0.00000 0.00000 -0.00025
|
||
|
|
74 10D+1 0.00109 0.00000 0.00000 -0.00013 0.00000
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||
|
|
75 10D-1 0.00000 0.00000 -0.00013 0.00000 0.00000
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||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
78 11D 0 0.00000 -0.01130 0.00000 0.00000 -0.01403
|
||
|
|
79 11D+1 0.00599 0.00000 0.00000 0.00041 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00041 0.00000 0.00000
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||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 -0.02297 0.00000 0.00000 0.03207
|
||
|
|
84 12D+1 0.01184 0.00000 0.00000 0.00184 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00184 0.00000 0.00000
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||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 -0.00139 0.00000 0.00000 -0.00084
|
||
|
|
89 13F+1 0.00088 0.00000 0.00000 -0.00072 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 -0.00072 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 -0.00646 0.00000 0.00000 0.00884
|
||
|
|
96 14F+1 0.00549 0.00000 0.00000 -0.00105 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 -0.00116 0.00000 0.00000 0.00021
|
||
|
|
103 15G+1 0.00068 0.00000 0.00000 0.00015 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
||
|
|
Eigenvalues -- 0.57720 0.64383 0.64383 0.69148 0.75584
|
||
|
|
1 1 F 1S 0.00743 0.00000 0.00000 0.02467 0.00000
|
||
|
|
2 2S -0.03004 0.00000 0.00000 -0.08593 0.00000
|
||
|
|
3 3S -0.02908 0.00000 0.00000 0.06072 0.00000
|
||
|
|
4 4S 0.16702 0.00000 0.00000 -0.89470 0.00000
|
||
|
|
5 5S -1.77395 0.00000 0.00000 1.04557 0.00000
|
||
|
|
6 6PX 0.00000 -0.09895 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 -0.09895 0.00000 -0.08853
|
||
|
|
8 6PZ -0.09390 0.00000 0.00000 -0.05959 0.00000
|
||
|
|
9 7PX 0.00000 -0.08158 0.00000 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 -0.08158 0.00000 -0.06408
|
||
|
|
11 7PZ -0.18031 0.00000 0.00000 -0.03245 0.00000
|
||
|
|
12 8PX 0.00000 -0.52708 0.00000 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 -0.52708 0.00000 -0.52049
|
||
|
|
14 8PZ -0.23316 0.00000 0.00000 -0.39214 0.00000
|
||
|
|
15 9PX 0.00000 0.76957 0.00000 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 0.76957 0.00000 1.25910
|
||
|
|
17 9PZ 1.89094 0.00000 0.00000 0.71642 0.00000
|
||
|
|
18 10D 0 -0.00921 0.00000 0.00000 -0.00180 0.00000
|
||
|
|
19 10D+1 0.00000 0.00178 0.00000 0.00000 0.00000
|
||
|
|
20 10D-1 0.00000 0.00000 0.00178 0.00000 -0.00061
|
||
|
|
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 0.05412 0.00000 0.00000 0.01638 0.00000
|
||
|
|
24 11D+1 0.00000 -0.00445 0.00000 0.00000 0.00000
|
||
|
|
25 11D-1 0.00000 0.00000 -0.00445 0.00000 0.01861
|
||
|
|
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 -0.37850 0.00000 0.00000 -0.04098 0.00000
|
||
|
|
29 12D+1 0.00000 0.03744 0.00000 0.00000 0.00000
|
||
|
|
30 12D-1 0.00000 0.00000 0.03744 0.00000 -0.03811
|
||
|
|
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 -0.00964 0.00000 0.00000 -0.00300 0.00000
|
||
|
|
34 13F+1 0.00000 -0.00106 0.00000 0.00000 0.00000
|
||
|
|
35 13F-1 0.00000 0.00000 -0.00106 0.00000 -0.00359
|
||
|
|
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 0.05813 0.00000 0.00000 0.01183 0.00000
|
||
|
|
41 14F+1 0.00000 -0.00197 0.00000 0.00000 0.00000
|
||
|
|
42 14F-1 0.00000 0.00000 -0.00197 0.00000 0.01471
|
||
|
|
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 -0.00569 0.00000 0.00000 -0.00028 0.00000
|
||
|
|
48 15G+1 0.00000 -0.00049 0.00000 0.00000 0.00000
|
||
|
|
49 15G-1 0.00000 0.00000 -0.00049 0.00000 -0.00070
|
||
|
|
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 F 1S -0.00743 0.00000 0.00000 0.02467 0.00000
|
||
|
|
57 2S 0.03004 0.00000 0.00000 -0.08593 0.00000
|
||
|
|
58 3S 0.02908 0.00000 0.00000 0.06072 0.00000
|
||
|
|
59 4S -0.16702 0.00000 0.00000 -0.89470 0.00000
|
||
|
|
60 5S 1.77395 0.00000 0.00000 1.04557 0.00000
|
||
|
|
61 6PX 0.00000 -0.09895 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 -0.09895 0.00000 0.08853
|
||
|
|
63 6PZ -0.09390 0.00000 0.00000 0.05959 0.00000
|
||
|
|
64 7PX 0.00000 -0.08158 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 -0.08158 0.00000 0.06408
|
||
|
|
66 7PZ -0.18031 0.00000 0.00000 0.03245 0.00000
|
||
|
|
67 8PX 0.00000 -0.52708 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 -0.52708 0.00000 0.52049
|
||
|
|
69 8PZ -0.23316 0.00000 0.00000 0.39214 0.00000
|
||
|
|
70 9PX 0.00000 0.76957 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.76957 0.00000 -1.25910
|
||
|
|
72 9PZ 1.89094 0.00000 0.00000 -0.71642 0.00000
|
||
|
|
73 10D 0 0.00921 0.00000 0.00000 -0.00180 0.00000
|
||
|
|
74 10D+1 0.00000 -0.00178 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 -0.00178 0.00000 -0.00061
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 -0.05412 0.00000 0.00000 0.01638 0.00000
|
||
|
|
79 11D+1 0.00000 0.00445 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00445 0.00000 0.01861
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.37850 0.00000 0.00000 -0.04098 0.00000
|
||
|
|
84 12D+1 0.00000 -0.03744 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 -0.03744 0.00000 -0.03811
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 -0.00964 0.00000 0.00000 0.00300 0.00000
|
||
|
|
89 13F+1 0.00000 -0.00106 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 -0.00106 0.00000 0.00359
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.05813 0.00000 0.00000 -0.01183 0.00000
|
||
|
|
96 14F+1 0.00000 -0.00197 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 -0.00197 0.00000 -0.01471
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00569 0.00000 0.00000 -0.00028 0.00000
|
||
|
|
103 15G+1 0.00000 0.00049 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00049 0.00000 -0.00070
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
||
|
|
Eigenvalues -- 0.75584 0.78621 1.22185 1.42664 1.42664
|
||
|
|
1 1 F 1S 0.00000 -0.02078 0.02909 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.06561 -0.09589 0.00000 0.00000
|
||
|
|
3 3S 0.00000 -0.10894 0.15946 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.97698 -1.93096 0.00000 0.00000
|
||
|
|
5 5S 0.00000 -0.66681 4.17383 0.00000 0.00000
|
||
|
|
6 6PX -0.08853 0.00000 0.00000 0.02692 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.02692
|
||
|
|
8 6PZ 0.00000 -0.04798 -0.01232 0.00000 0.00000
|
||
|
|
9 7PX -0.06408 0.00000 0.00000 0.06294 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.06294
|
||
|
|
11 7PZ 0.00000 -0.01623 0.07474 0.00000 0.00000
|
||
|
|
12 8PX -0.52049 0.00000 0.00000 0.02429 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.02429
|
||
|
|
14 8PZ 0.00000 -0.42516 -0.25961 0.00000 0.00000
|
||
|
|
15 9PX 1.25910 0.00000 0.00000 0.05651 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.05651
|
||
|
|
17 9PZ 0.00000 0.70806 -1.82884 0.00000 0.00000
|
||
|
|
18 10D 0 0.00000 0.00437 -0.00157 0.00000 0.00000
|
||
|
|
19 10D+1 -0.00061 0.00000 0.00000 0.03197 0.00000
|
||
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.03197
|
||
|
|
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 0.01683 -0.03837 0.00000 0.00000
|
||
|
|
24 11D+1 0.01861 0.00000 0.00000 -0.04449 0.00000
|
||
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04449
|
||
|
|
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 0.09084 0.24994 0.00000 0.00000
|
||
|
|
29 12D+1 -0.03811 0.00000 0.00000 0.62631 0.00000
|
||
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.62631
|
||
|
|
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 -0.00668 0.01219 0.00000 0.00000
|
||
|
|
34 13F+1 -0.00359 0.00000 0.00000 -0.00487 0.00000
|
||
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00487
|
||
|
|
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 0.01862 -0.08199 0.00000 0.00000
|
||
|
|
41 14F+1 0.01471 0.00000 0.00000 0.01555 0.00000
|
||
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.01555
|
||
|
|
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 -0.00173 0.00664 0.00000 0.00000
|
||
|
|
48 15G+1 -0.00070 0.00000 0.00000 -0.00159 0.00000
|
||
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00159
|
||
|
|
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 F 1S 0.00000 -0.02078 -0.02909 0.00000 0.00000
|
||
|
|
57 2S 0.00000 0.06561 0.09589 0.00000 0.00000
|
||
|
|
58 3S 0.00000 -0.10894 -0.15946 0.00000 0.00000
|
||
|
|
59 4S 0.00000 0.97698 1.93096 0.00000 0.00000
|
||
|
|
60 5S 0.00000 -0.66681 -4.17383 0.00000 0.00000
|
||
|
|
61 6PX 0.08853 0.00000 0.00000 0.02692 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.02692
|
||
|
|
63 6PZ 0.00000 0.04798 -0.01232 0.00000 0.00000
|
||
|
|
64 7PX 0.06408 0.00000 0.00000 0.06294 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.06294
|
||
|
|
66 7PZ 0.00000 0.01623 0.07474 0.00000 0.00000
|
||
|
|
67 8PX 0.52049 0.00000 0.00000 0.02429 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.02429
|
||
|
|
69 8PZ 0.00000 0.42516 -0.25961 0.00000 0.00000
|
||
|
|
70 9PX -1.25910 0.00000 0.00000 0.05651 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.05651
|
||
|
|
72 9PZ 0.00000 -0.70806 -1.82884 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00437 0.00157 0.00000 0.00000
|
||
|
|
74 10D+1 -0.00061 0.00000 0.00000 -0.03197 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03197
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.01683 0.03837 0.00000 0.00000
|
||
|
|
79 11D+1 0.01861 0.00000 0.00000 0.04449 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.04449
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.09084 -0.24994 0.00000 0.00000
|
||
|
|
84 12D+1 -0.03811 0.00000 0.00000 -0.62631 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 -0.62631
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00668 0.01219 0.00000 0.00000
|
||
|
|
89 13F+1 0.00359 0.00000 0.00000 -0.00487 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00487
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 -0.01862 -0.08199 0.00000 0.00000
|
||
|
|
96 14F+1 -0.01471 0.00000 0.00000 0.01555 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.01555
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 -0.00173 -0.00664 0.00000 0.00000
|
||
|
|
103 15G+1 -0.00070 0.00000 0.00000 0.00159 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00159
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
||
|
|
Eigenvalues -- 1.42961 1.42961 1.73848 1.73848 2.05313
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.01448
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05963
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00241
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.59636
|
||
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.23775
|
||
|
|
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 0.04429
|
||
|
|
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 0.01435
|
||
|
|
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 0.47487
|
||
|
|
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 -0.51169
|
||
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.03964
|
||
|
|
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 0.03579 0.00000 0.03798 0.00000 0.00000
|
||
|
|
22 10D-2 0.00000 0.03579 0.00000 0.03798 0.00000
|
||
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.05101
|
||
|
|
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 -0.07519 0.00000 -0.07266 0.00000 0.00000
|
||
|
|
27 11D-2 0.00000 -0.07519 0.00000 -0.07266 0.00000
|
||
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.79423
|
||
|
|
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 0.69773 0.00000 0.79721 0.00000 0.00000
|
||
|
|
32 12D-2 0.00000 0.69773 0.00000 0.79721 0.00000
|
||
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00419
|
||
|
|
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 0.00154 0.00000 -0.00210 0.00000 0.00000
|
||
|
|
37 13F-2 0.00000 0.00154 0.00000 -0.00210 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 0.04501
|
||
|
|
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 -0.01862 0.00000 0.01668 0.00000 0.00000
|
||
|
|
44 14F-2 0.00000 -0.01862 0.00000 0.01668 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 0.00218
|
||
|
|
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 0.00132 0.00000 0.00088 0.00000 0.00000
|
||
|
|
51 15G-2 0.00000 0.00132 0.00000 0.00088 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.01448
|
||
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.05963
|
||
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00241
|
||
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.59636
|
||
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.23775
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 -0.04429
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01435
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 -0.47487
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.51169
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.03964
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.03579 0.00000 -0.03798 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.03579 0.00000 -0.03798 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 -0.05101
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 -0.07519 0.00000 0.07266 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 -0.07519 0.00000 0.07266 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.79423
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.69773 0.00000 -0.79721 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.69773 0.00000 -0.79721 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00419
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 -0.00154 0.00000 -0.00210 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 -0.00154 0.00000 -0.00210 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -0.04501
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.01862 0.00000 0.01668 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.01862 0.00000 0.01668 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00218
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00132 0.00000 -0.00088 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00132 0.00000 -0.00088 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28 29 30
|
||
|
|
(SGU)--V (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
||
|
|
Eigenvalues -- 2.19109 2.21602 2.21602 3.10928 3.10928
|
||
|
|
1 1 F 1S 0.00179 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S -0.01341 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.00270 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S -0.92763 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5S 3.97698 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 -0.01903 0.00000 -0.15001 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 -0.01903 0.00000 -0.15001
|
||
|
|
8 6PZ -0.11304 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 -0.07845 0.00000 -0.80787 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 -0.07845 0.00000 -0.80787
|
||
|
|
11 7PZ -0.11797 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.11776 0.00000 1.20214 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 0.11776 0.00000 1.20214
|
||
|
|
14 8PZ -0.62987 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 -0.59655 0.00000 -0.44280 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 -0.59655 0.00000 -0.44280
|
||
|
|
17 9PZ -2.06004 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 10D 0 0.04175 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 10D+1 0.00000 0.04326 0.00000 0.00897 0.00000
|
||
|
|
20 10D-1 0.00000 0.00000 0.04326 0.00000 0.00897
|
||
|
|
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 -0.14398 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 11D+1 0.00000 -0.09217 0.00000 -0.03112 0.00000
|
||
|
|
25 11D-1 0.00000 0.00000 -0.09217 0.00000 -0.03112
|
||
|
|
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 1.62410 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 12D+1 0.00000 1.09911 0.00000 0.10910 0.00000
|
||
|
|
30 12D-1 0.00000 0.00000 1.09911 0.00000 0.10910
|
||
|
|
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 0.02124 0.00000 0.00000 0.00000 0.00000
|
||
|
|
34 13F+1 0.00000 0.00133 0.00000 -0.00754 0.00000
|
||
|
|
35 13F-1 0.00000 0.00000 0.00133 0.00000 -0.00754
|
||
|
|
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 -0.14513 0.00000 0.00000 0.00000 0.00000
|
||
|
|
41 14F+1 0.00000 0.01372 0.00000 0.07920 0.00000
|
||
|
|
42 14F-1 0.00000 0.00000 0.01372 0.00000 0.07920
|
||
|
|
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 0.01797 0.00000 0.00000 0.00000 0.00000
|
||
|
|
48 15G+1 0.00000 0.00696 0.00000 -0.00075 0.00000
|
||
|
|
49 15G-1 0.00000 0.00000 0.00696 0.00000 -0.00075
|
||
|
|
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 F 1S -0.00179 0.00000 0.00000 0.00000 0.00000
|
||
|
|
57 2S 0.01341 0.00000 0.00000 0.00000 0.00000
|
||
|
|
58 3S -0.00270 0.00000 0.00000 0.00000 0.00000
|
||
|
|
59 4S 0.92763 0.00000 0.00000 0.00000 0.00000
|
||
|
|
60 5S -3.97698 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.01903 0.00000 -0.15001 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.01903 0.00000 -0.15001
|
||
|
|
63 6PZ -0.11304 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.07845 0.00000 -0.80787 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.07845 0.00000 -0.80787
|
||
|
|
66 7PZ -0.11797 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 -0.11776 0.00000 1.20214 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 -0.11776 0.00000 1.20214
|
||
|
|
69 8PZ -0.62987 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.59655 0.00000 -0.44280 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.59655 0.00000 -0.44280
|
||
|
|
72 9PZ -2.06004 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 -0.04175 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.04326 0.00000 -0.00897 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.04326 0.00000 -0.00897
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.14398 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 -0.09217 0.00000 0.03112 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 -0.09217 0.00000 0.03112
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 -1.62410 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 1.09911 0.00000 -0.10910 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 1.09911 0.00000 -0.10910
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.02124 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 -0.00133 0.00000 -0.00754 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 -0.00133 0.00000 -0.00754
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 -0.14513 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 -0.01372 0.00000 0.07920 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 -0.01372 0.00000 0.07920
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.01797 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00696 0.00000 0.00075 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00696 0.00000 0.00075
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 32 33 34 35
|
||
|
|
(SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
||
|
|
Eigenvalues -- 3.19054 3.33954 3.33954 4.11213 4.11213
|
||
|
|
1 1 F 1S -0.00513 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.03588 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.13786 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S -0.23781 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5S -0.00022 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 -0.14917 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 -0.14917 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ -0.16964 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 -0.81837 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 -0.81837 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ -0.81801 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 1.28545 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 1.28545 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ 1.21791 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 -0.61611 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 -0.61611 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ -0.62357 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 10D 0 0.01178 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 10D+1 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
|
20 10D-1 0.00000 -0.00247 0.00000 0.00000 0.00000
|
||
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00386
|
||
|
|
23 11D 0 -0.07614 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 11D+1 0.00000 0.00000 0.00810 0.00000 0.00000
|
||
|
|
25 11D-1 0.00000 0.00810 0.00000 0.00000 0.00000
|
||
|
|
26 11D+2 0.00000 0.00000 0.00000 0.01045 0.00000
|
||
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.01045
|
||
|
|
28 12D 0 0.20685 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 12D+1 0.00000 0.00000 -0.09634 0.00000 0.00000
|
||
|
|
30 12D-1 0.00000 -0.09634 0.00000 0.00000 0.00000
|
||
|
|
31 12D+2 0.00000 0.00000 0.00000 0.07985 0.00000
|
||
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.07985
|
||
|
|
33 13F 0 0.01639 0.00000 0.00000 0.00000 0.00000
|
||
|
|
34 13F+1 0.00000 0.00000 0.01066 0.00000 0.00000
|
||
|
|
35 13F-1 0.00000 0.01066 0.00000 0.00000 0.00000
|
||
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.06769 0.00000
|
||
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.06769
|
||
|
|
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 -0.10473 0.00000 0.00000 0.00000 0.00000
|
||
|
|
41 14F+1 0.00000 0.00000 -0.11149 0.00000 0.00000
|
||
|
|
42 14F-1 0.00000 -0.11149 0.00000 0.00000 0.00000
|
||
|
|
43 14F+2 0.00000 0.00000 0.00000 0.69453 0.00000
|
||
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.69453
|
||
|
|
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 0.01179 0.00000 0.00000 0.00000 0.00000
|
||
|
|
48 15G+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
||
|
|
49 15G-1 0.00000 0.00194 0.00000 0.00000 0.00000
|
||
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.01522 0.00000
|
||
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01522
|
||
|
|
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 F 1S -0.00513 0.00000 0.00000 0.00000 0.00000
|
||
|
|
57 2S 0.03588 0.00000 0.00000 0.00000 0.00000
|
||
|
|
58 3S 0.13786 0.00000 0.00000 0.00000 0.00000
|
||
|
|
59 4S -0.23781 0.00000 0.00000 0.00000 0.00000
|
||
|
|
60 5S -0.00022 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.14917 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.14917 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.16964 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.81837 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.81837 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.81801 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 -1.28545 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 -1.28545 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ -1.21791 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.61611 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.61611 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.62357 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.01178 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 -0.00247 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00386
|
||
|
|
78 11D 0 -0.07614 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00810 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00810 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.01045 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.01045
|
||
|
|
83 12D 0 0.20685 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 -0.09634 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 -0.09634 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.07985 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.07985
|
||
|
|
88 13F 0 -0.01639 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 -0.01066 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 -0.01066 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.06769 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.06769
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.10473 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.11149 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.11149 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.69453 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -0.69453
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.01179 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00194 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00194 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.01522 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 -0.01522
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
36 37 38 39 40
|
||
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PHIU)--
|
||
|
|
Eigenvalues -- 4.17164 4.18925 4.18925 4.26252 4.40148
|
||
|
|
1 1 F 1S -0.01352 0.00000 0.00000 0.02434 0.00000
|
||
|
|
2 2S 0.11780 0.00000 0.00000 -0.18210 0.00000
|
||
|
|
3 3S 0.53292 0.00000 0.00000 -0.72741 0.00000
|
||
|
|
4 4S -1.20011 0.00000 0.00000 0.77874 0.00000
|
||
|
|
5 5S 2.54194 0.00000 0.00000 -0.24292 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 0.01754 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.01754 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ 0.11130 0.00000 0.00000 0.04643 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.15517 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.15517 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ 0.77333 0.00000 0.00000 -0.02027 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 -0.29752 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 -0.29752 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ -1.68273 0.00000 0.00000 0.07819 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 0.13102 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 0.13102 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ -0.74523 0.00000 0.00000 -0.04274 0.00000
|
||
|
|
18 10D 0 0.01395 0.00000 0.00000 -0.03009 0.00000
|
||
|
|
19 10D+1 0.00000 0.00000 0.02197 0.00000 0.00000
|
||
|
|
20 10D-1 0.00000 0.02197 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 -0.00626 0.00000 0.00000 0.42408 0.00000
|
||
|
|
24 11D+1 0.00000 0.00000 -0.25152 0.00000 0.00000
|
||
|
|
25 11D-1 0.00000 -0.25152 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 0.83006 0.00000 0.00000 -0.30125 0.00000
|
||
|
|
29 12D+1 0.00000 0.00000 0.20383 0.00000 0.00000
|
||
|
|
30 12D-1 0.00000 0.20383 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 -0.01789 0.00000 0.00000 0.03215 0.00000
|
||
|
|
34 13F+1 0.00000 0.00000 -0.05102 0.00000 0.00000
|
||
|
|
35 13F-1 0.00000 -0.05102 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 -0.06870
|
||
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
40 14F 0 0.26264 0.00000 0.00000 -0.50476 0.00000
|
||
|
|
41 14F+1 0.00000 0.00000 0.63603 0.00000 0.00000
|
||
|
|
42 14F-1 0.00000 0.63603 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 0.73185
|
||
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
47 15G 0 0.01176 0.00000 0.00000 0.00599 0.00000
|
||
|
|
48 15G+1 0.00000 0.00000 -0.01224 0.00000 0.00000
|
||
|
|
49 15G-1 0.00000 -0.01224 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 -0.00680
|
||
|
|
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 F 1S 0.01352 0.00000 0.00000 0.02434 0.00000
|
||
|
|
57 2S -0.11780 0.00000 0.00000 -0.18210 0.00000
|
||
|
|
58 3S -0.53292 0.00000 0.00000 -0.72741 0.00000
|
||
|
|
59 4S 1.20011 0.00000 0.00000 0.77874 0.00000
|
||
|
|
60 5S -2.54194 0.00000 0.00000 -0.24292 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.01754 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.01754 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.11130 0.00000 0.00000 -0.04643 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.15517 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.15517 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.77333 0.00000 0.00000 0.02027 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 -0.29752 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 -0.29752 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ -1.68273 0.00000 0.00000 -0.07819 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.13102 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.13102 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ -0.74523 0.00000 0.00000 0.04274 0.00000
|
||
|
|
73 10D 0 -0.01395 0.00000 0.00000 -0.03009 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 -0.02197 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 -0.02197 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00626 0.00000 0.00000 0.42408 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.25152 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.25152 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 -0.83006 0.00000 0.00000 -0.30125 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 -0.20383 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 -0.20383 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 -0.01789 0.00000 0.00000 -0.03215 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 -0.05102 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 -0.05102 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 -0.06870
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.26264 0.00000 0.00000 0.50476 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.63603 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.63603 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.73185
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.01176 0.00000 0.00000 0.00599 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.01224 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.01224 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00680
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
41 42 43 44 45
|
||
|
|
(PHIU)-- (PHIG)-- (PHIG)-- (SGG)--V (SGU)--V
|
||
|
|
Eigenvalues -- 4.40148 4.57819 4.57819 4.60078 4.80875
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.04963 -0.04764
|
||
|
|
2 2S 0.00000 0.00000 0.00000 -0.43525 0.38748
|
||
|
|
3 3S 0.00000 0.00000 0.00000 -1.94020 1.70112
|
||
|
|
4 4S 0.00000 0.00000 0.00000 2.36068 -2.41909
|
||
|
|
5 5S 0.00000 0.00000 0.00000 -0.85637 2.83933
|
||
|
|
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 -0.02047 -0.01281
|
||
|
|
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 -0.05248 0.20803
|
||
|
|
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 0.01200 -0.72370
|
||
|
|
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 0.06544 -0.97934
|
||
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00606 -0.00024
|
||
|
|
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 -0.23155 0.03442
|
||
|
|
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 0.00694 0.59538
|
||
|
|
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 -0.01713 0.05445
|
||
|
|
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 -0.06562 0.00000 0.00000
|
||
|
|
39 13F-3 -0.06870 -0.06562 0.00000 0.00000 0.00000
|
||
|
|
40 14F 0 0.00000 0.00000 0.00000 0.20171 -0.56530
|
||
|
|
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 0.74533 0.00000 0.00000
|
||
|
|
46 14F-3 0.73185 0.74533 0.00000 0.00000 0.00000
|
||
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.00959 0.00967
|
||
|
|
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 0.00234 0.00000 0.00000
|
||
|
|
53 15G-3 -0.00680 0.00234 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 F 1S 0.00000 0.00000 0.00000 0.04963 0.04764
|
||
|
|
57 2S 0.00000 0.00000 0.00000 -0.43525 -0.38748
|
||
|
|
58 3S 0.00000 0.00000 0.00000 -1.94020 -1.70112
|
||
|
|
59 4S 0.00000 0.00000 0.00000 2.36068 2.41909
|
||
|
|
60 5S 0.00000 0.00000 0.00000 -0.85637 -2.83933
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.02047 -0.01281
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.05248 0.20803
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 -0.01200 -0.72370
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.06544 -0.97934
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00606 0.00024
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 -0.23155 -0.03442
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00694 -0.59538
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.01713 0.05445
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.06562 0.00000 0.00000
|
||
|
|
94 13F-3 -0.06870 0.06562 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.20171 -0.56530
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 -0.74533 0.00000 0.00000
|
||
|
|
101 14F-3 0.73185 -0.74533 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 -0.00959 -0.00967
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00234 0.00000 0.00000
|
||
|
|
108 15G-3 0.00680 0.00234 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
46 47 48 49 50
|
||
|
|
(DLTU)-- (DLTU)-- (DLTG)-- (DLTG)-- (PIG)--V
|
||
|
|
Eigenvalues -- 4.95061 4.95061 5.27441 5.27441 5.42024
|
||
|
|
1 1 F 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 0.02419
|
||
|
|
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 0.06298
|
||
|
|
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 -0.12635
|
||
|
|
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 0.19755
|
||
|
|
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 -0.02574
|
||
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 10D+2 0.01119 0.00000 -0.03613 0.00000 0.00000
|
||
|
|
22 10D-2 0.00000 0.01119 0.00000 -0.03613 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 0.84628
|
||
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 11D+2 -0.30591 0.00000 0.91496 0.00000 0.00000
|
||
|
|
27 11D-2 0.00000 -0.30591 0.00000 0.91496 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 -0.52671
|
||
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 12D+2 0.08413 0.00000 -0.48354 0.00000 0.00000
|
||
|
|
32 12D-2 0.00000 0.08413 0.00000 -0.48354 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 0.01781
|
||
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
36 13F+2 -0.05607 0.00000 0.00119 0.00000 0.00000
|
||
|
|
37 13F-2 0.00000 -0.05607 0.00000 0.00119 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 -0.32222
|
||
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
43 14F+2 0.73556 0.00000 -0.03972 0.00000 0.00000
|
||
|
|
44 14F-2 0.00000 0.73556 0.00000 -0.03972 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 -0.02386
|
||
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
50 15G+2 0.01586 0.00000 0.00570 0.00000 0.00000
|
||
|
|
51 15G-2 0.00000 0.01586 0.00000 0.00570 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 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 -0.02419
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 -0.06298
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.12635
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 -0.19755
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02574
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 -0.01119 0.00000 -0.03613 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 -0.01119 0.00000 -0.03613 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.84628
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.30591 0.00000 0.91496 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.30591 0.00000 0.91496 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 -0.52671
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 -0.08413 0.00000 -0.48354 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 -0.08413 0.00000 -0.48354 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01781
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 -0.05607 0.00000 -0.00119 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 -0.05607 0.00000 -0.00119 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.32222
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.73556 0.00000 0.03972 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.73556 0.00000 0.03972 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 -0.02386
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 -0.01586 0.00000 0.00570 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 -0.01586 0.00000 0.00570 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
51 52 53 54 55
|
||
|
|
(PIG)--V (DLTU)-- (DLTU)-- (PIU)--V (PIU)--V
|
||
|
|
Eigenvalues -- 5.42024 5.46685 5.46685 5.49744 5.49744
|
||
|
|
1 1 F 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 0.00112 0.00000
|
||
|
|
7 6PY 0.02419 0.00000 0.00000 0.00000 0.00112
|
||
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.00000 0.03924 0.00000
|
||
|
|
10 7PY 0.06298 0.00000 0.00000 0.00000 0.03924
|
||
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 0.00000 -0.11837 0.00000
|
||
|
|
13 8PY -0.12635 0.00000 0.00000 0.00000 -0.11837
|
||
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 0.00000 0.01125 0.00000
|
||
|
|
16 9PY 0.19755 0.00000 0.00000 0.00000 0.01125
|
||
|
|
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 -0.03312 0.00000
|
||
|
|
20 10D-1 -0.02574 0.00000 0.00000 0.00000 -0.03312
|
||
|
|
21 10D+2 0.00000 -0.03419 0.00000 0.00000 0.00000
|
||
|
|
22 10D-2 0.00000 0.00000 -0.03419 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 0.90482 0.00000
|
||
|
|
25 11D-1 0.84628 0.00000 0.00000 0.00000 0.90482
|
||
|
|
26 11D+2 0.00000 0.88909 0.00000 0.00000 0.00000
|
||
|
|
27 11D-2 0.00000 0.00000 0.88909 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 -0.46895 0.00000
|
||
|
|
30 12D-1 -0.52671 0.00000 0.00000 0.00000 -0.46895
|
||
|
|
31 12D+2 0.00000 -0.60300 0.00000 0.00000 0.00000
|
||
|
|
32 12D-2 0.00000 0.00000 -0.60300 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 -0.00615 0.00000
|
||
|
|
35 13F-1 0.01781 0.00000 0.00000 0.00000 -0.00615
|
||
|
|
36 13F+2 0.00000 -0.02253 0.00000 0.00000 0.00000
|
||
|
|
37 13F-2 0.00000 0.00000 -0.02253 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 0.18243 0.00000
|
||
|
|
42 14F-1 -0.32222 0.00000 0.00000 0.00000 0.18243
|
||
|
|
43 14F+2 0.00000 0.30892 0.00000 0.00000 0.00000
|
||
|
|
44 14F-2 0.00000 0.00000 0.30892 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 0.02762 0.00000
|
||
|
|
49 15G-1 -0.02386 0.00000 0.00000 0.00000 0.02762
|
||
|
|
50 15G+2 0.00000 0.01296 0.00000 0.00000 0.00000
|
||
|
|
51 15G-2 0.00000 0.00000 0.01296 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 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00112 0.00000
|
||
|
|
62 6PY -0.02419 0.00000 0.00000 0.00000 0.00112
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.03924 0.00000
|
||
|
|
65 7PY -0.06298 0.00000 0.00000 0.00000 0.03924
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 -0.11837 0.00000
|
||
|
|
68 8PY 0.12635 0.00000 0.00000 0.00000 -0.11837
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.01125 0.00000
|
||
|
|
71 9PY -0.19755 0.00000 0.00000 0.00000 0.01125
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.03312 0.00000
|
||
|
|
75 10D-1 -0.02574 0.00000 0.00000 0.00000 0.03312
|
||
|
|
76 10D+2 0.00000 0.03419 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.03419 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 -0.90482 0.00000
|
||
|
|
80 11D-1 0.84628 0.00000 0.00000 0.00000 -0.90482
|
||
|
|
81 11D+2 0.00000 -0.88909 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 -0.88909 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.46895 0.00000
|
||
|
|
85 12D-1 -0.52671 0.00000 0.00000 0.00000 0.46895
|
||
|
|
86 12D+2 0.00000 0.60300 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.60300 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 -0.00615 0.00000
|
||
|
|
90 13F-1 -0.01781 0.00000 0.00000 0.00000 -0.00615
|
||
|
|
91 13F+2 0.00000 -0.02253 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 -0.02253 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.18243 0.00000
|
||
|
|
97 14F-1 0.32222 0.00000 0.00000 0.00000 0.18243
|
||
|
|
98 14F+2 0.00000 0.30892 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.30892 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.02762 0.00000
|
||
|
|
104 15G-1 -0.02386 0.00000 0.00000 0.00000 -0.02762
|
||
|
|
105 15G+2 0.00000 -0.01296 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 -0.01296 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
56 57 58 59 60
|
||
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
|
||
|
|
Eigenvalues -- 5.51443 6.20395 6.20395 6.41847 7.42477
|
||
|
|
1 1 F 1S -0.00073 0.00000 0.00000 0.00150 -0.03049
|
||
|
|
2 2S -0.03214 0.00000 0.00000 -0.05272 0.27085
|
||
|
|
3 3S -0.23491 0.00000 0.00000 -0.44790 1.55254
|
||
|
|
4 4S -0.22151 0.00000 0.00000 1.06308 -1.57770
|
||
|
|
5 5S 2.84191 0.00000 0.00000 -0.39215 -1.88275
|
||
|
|
6 6PX 0.00000 0.04799 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.04799 0.00000 0.00000
|
||
|
|
8 6PZ 0.02412 0.00000 0.00000 -0.08583 -0.16534
|
||
|
|
9 7PX 0.00000 0.18538 0.00000 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 0.18538 0.00000 0.00000
|
||
|
|
11 7PZ 0.43788 0.00000 0.00000 -0.03414 -0.71242
|
||
|
|
12 8PX 0.00000 -0.43271 0.00000 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 -0.43271 0.00000 0.00000
|
||
|
|
14 8PZ -1.52392 0.00000 0.00000 -0.31204 2.47066
|
||
|
|
15 9PX 0.00000 -0.28390 0.00000 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 -0.28390 0.00000 0.00000
|
||
|
|
17 9PZ -1.25953 0.00000 0.00000 0.38611 0.74986
|
||
|
|
18 10D 0 0.02745 0.00000 0.00000 -0.03992 -0.04625
|
||
|
|
19 10D+1 0.00000 0.03151 0.00000 0.00000 0.00000
|
||
|
|
20 10D-1 0.00000 0.00000 0.03151 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 -0.95545 0.00000 0.00000 0.94811 -0.12903
|
||
|
|
24 11D+1 0.00000 -0.52885 0.00000 0.00000 0.00000
|
||
|
|
25 11D-1 0.00000 0.00000 -0.52885 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 1.64281 0.00000 0.00000 -0.84363 -1.48083
|
||
|
|
29 12D+1 0.00000 1.03795 0.00000 0.00000 0.00000
|
||
|
|
30 12D-1 0.00000 0.00000 1.03795 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 0.04199 0.00000 0.00000 -0.01156 -0.05574
|
||
|
|
34 13F+1 0.00000 0.05754 0.00000 0.00000 0.00000
|
||
|
|
35 13F-1 0.00000 0.00000 0.05754 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 -0.37729 0.00000 0.00000 0.47467 0.96261
|
||
|
|
41 14F+1 0.00000 -0.93375 0.00000 0.00000 0.00000
|
||
|
|
42 14F-1 0.00000 0.00000 -0.93375 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 0.03445 0.00000 0.00000 0.05629 0.06899
|
||
|
|
48 15G+1 0.00000 -0.04271 0.00000 0.00000 0.00000
|
||
|
|
49 15G-1 0.00000 0.00000 -0.04271 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 F 1S 0.00073 0.00000 0.00000 0.00150 0.03049
|
||
|
|
57 2S 0.03214 0.00000 0.00000 -0.05272 -0.27085
|
||
|
|
58 3S 0.23491 0.00000 0.00000 -0.44790 -1.55254
|
||
|
|
59 4S 0.22151 0.00000 0.00000 1.06308 1.57770
|
||
|
|
60 5S -2.84191 0.00000 0.00000 -0.39215 1.88275
|
||
|
|
61 6PX 0.00000 -0.04799 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 -0.04799 0.00000 0.00000
|
||
|
|
63 6PZ 0.02412 0.00000 0.00000 0.08583 -0.16534
|
||
|
|
64 7PX 0.00000 -0.18538 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 -0.18538 0.00000 0.00000
|
||
|
|
66 7PZ 0.43788 0.00000 0.00000 0.03414 -0.71242
|
||
|
|
67 8PX 0.00000 0.43271 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.43271 0.00000 0.00000
|
||
|
|
69 8PZ -1.52392 0.00000 0.00000 0.31204 2.47066
|
||
|
|
70 9PX 0.00000 0.28390 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.28390 0.00000 0.00000
|
||
|
|
72 9PZ -1.25953 0.00000 0.00000 -0.38611 0.74986
|
||
|
|
73 10D 0 -0.02745 0.00000 0.00000 -0.03992 0.04625
|
||
|
|
74 10D+1 0.00000 0.03151 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.03151 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.95545 0.00000 0.00000 0.94811 0.12903
|
||
|
|
79 11D+1 0.00000 -0.52885 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 -0.52885 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 -1.64281 0.00000 0.00000 -0.84363 1.48083
|
||
|
|
84 12D+1 0.00000 1.03795 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 1.03795 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.04199 0.00000 0.00000 0.01156 -0.05574
|
||
|
|
89 13F+1 0.00000 -0.05754 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 -0.05754 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 -0.37729 0.00000 0.00000 -0.47467 0.96261
|
||
|
|
96 14F+1 0.00000 0.93375 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.93375 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.03445 0.00000 0.00000 0.05629 -0.06899
|
||
|
|
103 15G+1 0.00000 -0.04271 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 -0.04271 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 62 63 64 65
|
||
|
|
(PIU)--V (PIU)--V (SGG)--V (DLTG)-- (DLTG)--
|
||
|
|
Eigenvalues -- 11.31004 11.31004 11.31433 11.55744 11.55744
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00090 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.00617 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 0.05326 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.00000 -0.12448 0.00000 0.00000
|
||
|
|
5 5S 0.00000 0.00000 0.04403 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 -0.00509 0.00000 0.00000 0.00000
|
||
|
|
7 6PY -0.00509 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ 0.00000 0.00000 0.22768 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 -0.01075 0.00000 0.00000 0.00000
|
||
|
|
10 7PY -0.01075 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ 0.00000 0.00000 -0.26379 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.03633 0.00000 0.00000 0.00000
|
||
|
|
13 8PY 0.03633 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ 0.00000 0.00000 0.18460 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 -0.01916 0.00000 0.00000 0.00000
|
||
|
|
16 9PY -0.01916 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ 0.00000 0.00000 -0.09471 0.00000 0.00000
|
||
|
|
18 10D 0 0.00000 0.00000 -0.07090 0.00000 0.00000
|
||
|
|
19 10D+1 0.00000 -0.04814 0.00000 0.00000 0.00000
|
||
|
|
20 10D-1 -0.04814 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00462 0.00000
|
||
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00462
|
||
|
|
23 11D 0 0.00000 0.00000 -0.05926 0.00000 0.00000
|
||
|
|
24 11D+1 0.00000 -0.01547 0.00000 0.00000 0.00000
|
||
|
|
25 11D-1 -0.01547 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00600 0.00000
|
||
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00600
|
||
|
|
28 12D 0 0.00000 0.00000 0.07755 0.00000 0.00000
|
||
|
|
29 12D+1 0.00000 0.00557 0.00000 0.00000 0.00000
|
||
|
|
30 12D-1 0.00557 0.00000 0.00000 0.00000 0.00000
|
||
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.01821 0.00000
|
||
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01821
|
||
|
|
33 13F 0 0.00000 0.00000 -0.04332 0.00000 0.00000
|
||
|
|
34 13F+1 0.00000 0.00229 0.00000 0.00000 0.00000
|
||
|
|
35 13F-1 0.00229 0.00000 0.00000 0.00000 0.00000
|
||
|
|
36 13F+2 0.00000 0.00000 0.00000 0.02753 0.00000
|
||
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.02753
|
||
|
|
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 0.04844 0.00000 0.00000
|
||
|
|
41 14F+1 0.00000 0.05940 0.00000 0.00000 0.00000
|
||
|
|
42 14F-1 0.05940 0.00000 0.00000 0.00000 0.00000
|
||
|
|
43 14F+2 0.00000 0.00000 0.00000 0.03714 0.00000
|
||
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.03714
|
||
|
|
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 0.66065 0.00000 0.00000
|
||
|
|
48 15G+1 0.00000 0.68716 0.00000 0.00000 0.00000
|
||
|
|
49 15G-1 0.68716 0.00000 0.00000 0.00000 0.00000
|
||
|
|
50 15G+2 0.00000 0.00000 0.00000 0.69840 0.00000
|
||
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.69840
|
||
|
|
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 F 1S 0.00000 0.00000 0.00090 0.00000 0.00000
|
||
|
|
57 2S 0.00000 0.00000 0.00617 0.00000 0.00000
|
||
|
|
58 3S 0.00000 0.00000 0.05326 0.00000 0.00000
|
||
|
|
59 4S 0.00000 0.00000 -0.12448 0.00000 0.00000
|
||
|
|
60 5S 0.00000 0.00000 0.04403 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 -0.00509 0.00000 0.00000 0.00000
|
||
|
|
62 6PY -0.00509 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 -0.22768 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 -0.01075 0.00000 0.00000 0.00000
|
||
|
|
65 7PY -0.01075 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.26379 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.03633 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.03633 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 -0.18460 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 -0.01916 0.00000 0.00000 0.00000
|
||
|
|
71 9PY -0.01916 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.09471 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 -0.07090 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.04814 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.04814 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 -0.00462 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00462
|
||
|
|
78 11D 0 0.00000 0.00000 -0.05926 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.01547 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.01547 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00600 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00600
|
||
|
|
83 12D 0 0.00000 0.00000 0.07755 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 -0.00557 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 -0.00557 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 -0.01821 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 -0.01821
|
||
|
|
88 13F 0 0.00000 0.00000 0.04332 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00229 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00229 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.02753 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 -0.02753
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 -0.04844 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.05940 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.05940 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.03714 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 -0.03714
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.66065 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 -0.68716 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 -0.68716 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.69840 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.69840
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 67 68 69 70
|
||
|
|
(PHIU)-- (PHIU)-- V V V
|
||
|
|
Eigenvalues -- 11.80811 11.80811 11.91173 11.91173 11.92244
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 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
|
||
|
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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 0.00613 0.00000 0.00000 0.00000
|
||
|
|
39 13F-3 0.00613 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
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||
|
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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
|
||
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
45 14F+3 0.00000 0.01112 0.00000 0.00000 0.00000
|
||
|
|
46 14F-3 0.01112 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 0.70552 0.00000 0.00000 0.00000
|
||
|
|
53 15G-3 0.70552 0.00000 0.00000 0.00000 0.00000
|
||
|
|
54 15G+4 0.00000 0.00000 0.00000 0.70701 0.00000
|
||
|
|
55 15G-4 0.00000 0.00000 0.70701 0.00000 0.70721
|
||
|
|
56 2 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00613 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00613 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.01112 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.01112 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 -0.70552 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 -0.70552 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.70701 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.70701 0.00000 -0.70721
|
||
|
|
71 72 73 74 75
|
||
|
|
V (PHIG)-- (PHIG)-- (DLTU)-- (DLTU)--
|
||
|
|
Eigenvalues -- 11.92244 11.94770 11.94770 12.23044 12.23044
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 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 -0.00576
|
||
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00576 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 -0.02113
|
||
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.02113 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 0.04463
|
||
|
|
32 12D-2 0.00000 0.00000 0.00000 0.04463 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 -0.07779
|
||
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.07779 0.00000
|
||
|
|
38 13F+3 0.00000 -0.01714 0.00000 0.00000 0.00000
|
||
|
|
39 13F-3 0.00000 0.00000 -0.01714 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 -0.03283
|
||
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.03283 0.00000
|
||
|
|
45 14F+3 0.00000 -0.00202 0.00000 0.00000 0.00000
|
||
|
|
46 14F-3 0.00000 0.00000 -0.00202 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 0.71186
|
||
|
|
51 15G-2 0.00000 0.00000 0.00000 0.71186 0.00000
|
||
|
|
52 15G+3 0.00000 0.70843 0.00000 0.00000 0.00000
|
||
|
|
53 15G-3 0.00000 0.00000 0.70843 0.00000 0.00000
|
||
|
|
54 15G+4 0.70721 0.00000 0.00000 0.00000 0.00000
|
||
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
56 2 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00576
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00576 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.02113
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.02113 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 -0.04463
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 -0.04463 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 -0.07779
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 -0.07779 0.00000
|
||
|
|
93 13F+3 0.00000 0.01714 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.01714 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 -0.03283
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 -0.03283 0.00000
|
||
|
|
100 14F+3 0.00000 0.00202 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00202 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 -0.71186
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 -0.71186 0.00000
|
||
|
|
107 15G+3 0.00000 0.70843 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.70843 0.00000 0.00000
|
||
|
|
109 15G+4 -0.70721 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 77 78 79 80
|
||
|
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (SGU)--V
|
||
|
|
Eigenvalues -- 12.67259 12.67259 12.76971 12.76971 12.89570
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00445
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02500
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.17770
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.24229
|
||
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.08868
|
||
|
|
6 6PX -0.65751 0.00000 0.00000 -0.99537 0.00000
|
||
|
|
7 6PY 0.00000 -0.65751 -0.99537 0.00000 0.00000
|
||
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.39576
|
||
|
|
9 7PX 0.79345 0.00000 0.00000 1.23173 0.00000
|
||
|
|
10 7PY 0.00000 0.79345 1.23173 0.00000 0.00000
|
||
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.41242
|
||
|
|
12 8PX -0.43152 0.00000 0.00000 -0.70638 0.00000
|
||
|
|
13 8PY 0.00000 -0.43152 -0.70638 0.00000 0.00000
|
||
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.02771
|
||
|
|
15 9PX 0.20968 0.00000 0.00000 0.20270 0.00000
|
||
|
|
16 9PY 0.00000 0.20968 0.20270 0.00000 0.00000
|
||
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10806
|
||
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.13347
|
||
|
|
19 10D+1 -0.02660 0.00000 0.00000 -0.00031 0.00000
|
||
|
|
20 10D-1 0.00000 -0.02660 -0.00031 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 -0.04383
|
||
|
|
24 11D+1 0.04066 0.00000 0.00000 0.00167 0.00000
|
||
|
|
25 11D-1 0.00000 0.04066 0.00167 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 0.16028
|
||
|
|
29 12D+1 -0.10484 0.00000 0.00000 -0.01964 0.00000
|
||
|
|
30 12D-1 0.00000 -0.10484 -0.01964 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 -0.09796
|
||
|
|
34 13F+1 0.10771 0.00000 0.00000 0.00705 0.00000
|
||
|
|
35 13F-1 0.00000 0.10771 0.00705 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 -0.12719
|
||
|
|
41 14F+1 0.05539 0.00000 0.00000 0.01518 0.00000
|
||
|
|
42 14F-1 0.00000 0.05539 0.01518 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 0.66292
|
||
|
|
48 15G+1 -0.53485 0.00000 0.00000 -0.00882 0.00000
|
||
|
|
49 15G-1 0.00000 -0.53485 -0.00882 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 F 1S 0.00000 0.00000 0.00000 0.00000 -0.00445
|
||
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.02500
|
||
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.17770
|
||
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.24229
|
||
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 -0.08868
|
||
|
|
61 6PX 0.65751 0.00000 0.00000 -0.99537 0.00000
|
||
|
|
62 6PY 0.00000 0.65751 -0.99537 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.39576
|
||
|
|
64 7PX -0.79345 0.00000 0.00000 1.23173 0.00000
|
||
|
|
65 7PY 0.00000 -0.79345 1.23173 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.41242
|
||
|
|
67 8PX 0.43152 0.00000 0.00000 -0.70638 0.00000
|
||
|
|
68 8PY 0.00000 0.43152 -0.70638 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.02771
|
||
|
|
70 9PX -0.20968 0.00000 0.00000 0.20270 0.00000
|
||
|
|
71 9PY 0.00000 -0.20968 0.20270 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10806
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 -0.13347
|
||
|
|
74 10D+1 -0.02660 0.00000 0.00000 0.00031 0.00000
|
||
|
|
75 10D-1 0.00000 -0.02660 0.00031 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.04383
|
||
|
|
79 11D+1 0.04066 0.00000 0.00000 -0.00167 0.00000
|
||
|
|
80 11D-1 0.00000 0.04066 -0.00167 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 -0.16028
|
||
|
|
84 12D+1 -0.10484 0.00000 0.00000 0.01964 0.00000
|
||
|
|
85 12D-1 0.00000 -0.10484 0.01964 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 -0.09796
|
||
|
|
89 13F+1 -0.10771 0.00000 0.00000 0.00705 0.00000
|
||
|
|
90 13F-1 0.00000 -0.10771 0.00705 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 -0.12719
|
||
|
|
96 14F+1 -0.05539 0.00000 0.00000 0.01518 0.00000
|
||
|
|
97 14F-1 0.00000 -0.05539 0.01518 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 -0.66292
|
||
|
|
103 15G+1 -0.53485 0.00000 0.00000 0.00882 0.00000
|
||
|
|
104 15G-1 0.00000 -0.53485 0.00882 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 82 83 84 85
|
||
|
|
(PIG)--V (PIG)--V (SGG)--V (SGU)--V (DLTG)--
|
||
|
|
Eigenvalues -- 13.15129 13.15129 13.20984 14.13945 14.99328
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00076 -0.01253 0.00000
|
||
|
|
2 2S 0.00000 0.00000 0.00392 0.05506 0.00000
|
||
|
|
3 3S 0.00000 0.00000 0.05599 0.41031 0.00000
|
||
|
|
4 4S 0.00000 0.00000 -0.12370 -0.18567 0.00000
|
||
|
|
5 5S 0.00000 0.00000 0.08619 -1.72399 0.00000
|
||
|
|
6 6PX 0.00000 -0.74230 0.00000 0.00000 0.00000
|
||
|
|
7 6PY -0.74230 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ 0.00000 0.00000 -0.94403 0.83892 0.00000
|
||
|
|
9 7PX 0.00000 0.99579 0.00000 0.00000 0.00000
|
||
|
|
10 7PY 0.99579 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ 0.00000 0.00000 1.20785 -1.45777 0.00000
|
||
|
|
12 8PX 0.00000 -0.68836 0.00000 0.00000 0.00000
|
||
|
|
13 8PY -0.68836 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ 0.00000 0.00000 -0.65992 1.92074 0.00000
|
||
|
|
15 9PX 0.00000 0.18354 0.00000 0.00000 0.00000
|
||
|
|
16 9PY 0.18354 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ 0.00000 0.00000 0.21691 0.54719 0.00000
|
||
|
|
18 10D 0 0.00000 0.00000 -0.05889 -0.13346 0.00000
|
||
|
|
19 10D+1 0.00000 0.03642 0.00000 0.00000 0.00000
|
||
|
|
20 10D-1 0.03642 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 -0.00242
|
||
|
|
23 11D 0 0.00000 0.00000 -0.04204 0.15071 0.00000
|
||
|
|
24 11D+1 0.00000 -0.06678 0.00000 0.00000 0.00000
|
||
|
|
25 11D-1 -0.06678 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 0.01399
|
||
|
|
28 12D 0 0.00000 0.00000 0.03176 -0.96921 0.00000
|
||
|
|
29 12D+1 0.00000 0.20406 0.00000 0.00000 0.00000
|
||
|
|
30 12D-1 0.20406 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 -0.02775
|
||
|
|
33 13F 0 0.00000 0.00000 -0.18844 0.37619 0.00000
|
||
|
|
34 13F+1 0.00000 -0.21443 0.00000 0.00000 0.00000
|
||
|
|
35 13F-1 -0.21443 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 0.80693
|
||
|
|
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 0.02672 0.17813 0.00000
|
||
|
|
41 14F+1 0.00000 -0.09520 0.00000 0.00000 0.00000
|
||
|
|
42 14F-1 -0.09520 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 -0.31848
|
||
|
|
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 0.14519 -0.19939 0.00000
|
||
|
|
48 15G+1 0.00000 0.44834 0.00000 0.00000 0.00000
|
||
|
|
49 15G-1 0.44834 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 -0.04188
|
||
|
|
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 F 1S 0.00000 0.00000 0.00076 0.01253 0.00000
|
||
|
|
57 2S 0.00000 0.00000 0.00392 -0.05506 0.00000
|
||
|
|
58 3S 0.00000 0.00000 0.05599 -0.41031 0.00000
|
||
|
|
59 4S 0.00000 0.00000 -0.12370 0.18567 0.00000
|
||
|
|
60 5S 0.00000 0.00000 0.08619 1.72399 0.00000
|
||
|
|
61 6PX 0.00000 0.74230 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.74230 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.94403 0.83892 0.00000
|
||
|
|
64 7PX 0.00000 -0.99579 0.00000 0.00000 0.00000
|
||
|
|
65 7PY -0.99579 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 -1.20785 -1.45777 0.00000
|
||
|
|
67 8PX 0.00000 0.68836 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.68836 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.65992 1.92074 0.00000
|
||
|
|
70 9PX 0.00000 -0.18354 0.00000 0.00000 0.00000
|
||
|
|
71 9PY -0.18354 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 -0.21691 0.54719 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 -0.05889 0.13346 0.00000
|
||
|
|
74 10D+1 0.00000 0.03642 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.03642 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00242
|
||
|
|
78 11D 0 0.00000 0.00000 -0.04204 -0.15071 0.00000
|
||
|
|
79 11D+1 0.00000 -0.06678 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 -0.06678 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.01399
|
||
|
|
83 12D 0 0.00000 0.00000 0.03176 0.96921 0.00000
|
||
|
|
84 12D+1 0.00000 0.20406 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.20406 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02775
|
||
|
|
88 13F 0 0.00000 0.00000 0.18844 0.37619 0.00000
|
||
|
|
89 13F+1 0.00000 0.21443 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.21443 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 -0.80693
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 -0.02672 0.17813 0.00000
|
||
|
|
96 14F+1 0.00000 0.09520 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.09520 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.31848
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.14519 0.19939 0.00000
|
||
|
|
103 15G+1 0.00000 0.44834 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.44834 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 -0.04188
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 87 88 89 90
|
||
|
|
(DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V (PIU)--V
|
||
|
|
Eigenvalues -- 14.99328 15.11868 15.11868 15.18088 15.18088
|
||
|
|
1 1 F 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 0.01432
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 0.01432 0.00000
|
||
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.03830
|
||
|
|
10 7PY 0.00000 0.00000 0.00000 -0.03830 0.00000
|
||
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06250
|
||
|
|
13 8PY 0.00000 0.00000 0.00000 0.06250 0.00000
|
||
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.02670
|
||
|
|
16 9PY 0.00000 0.00000 0.00000 -0.02670 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 -0.18709
|
||
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.18709 0.00000
|
||
|
|
21 10D+2 -0.00242 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 0.11821
|
||
|
|
25 11D-1 0.00000 0.00000 0.00000 0.11821 0.00000
|
||
|
|
26 11D+2 0.01399 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 -0.05513
|
||
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.05513 0.00000
|
||
|
|
31 12D+2 -0.02775 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 0.79499
|
||
|
|
35 13F-1 0.00000 0.00000 0.00000 0.79499 0.00000
|
||
|
|
36 13F+2 0.80693 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 0.81372 0.00000 0.00000
|
||
|
|
39 13F-3 0.00000 0.81372 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 -0.31938
|
||
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.31938 0.00000
|
||
|
|
43 14F+2 -0.31848 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 -0.34441 0.00000 0.00000
|
||
|
|
46 14F-3 0.00000 -0.34441 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 -0.03620
|
||
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.03620 0.00000
|
||
|
|
50 15G+2 -0.04188 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 -0.00957 0.00000 0.00000
|
||
|
|
53 15G-3 0.00000 -0.00957 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 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.01432
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.01432 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 -0.03830
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 -0.03830 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.06250
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.06250 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 -0.02670
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 -0.02670 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.18709
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.18709 0.00000
|
||
|
|
76 10D+2 -0.00242 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 -0.11821
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 -0.11821 0.00000
|
||
|
|
81 11D+2 0.01399 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.05513
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.05513 0.00000
|
||
|
|
86 12D+2 -0.02775 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.79499
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.79499 0.00000
|
||
|
|
91 13F+2 -0.80693 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.81372 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.81372 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 -0.31938
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 -0.31938 0.00000
|
||
|
|
98 14F+2 0.31848 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 -0.34441 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 -0.34441 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.03620
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.03620 0.00000
|
||
|
|
105 15G+2 -0.04188 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00957 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00957 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 92 93 94 95
|
||
|
|
(PHIG)-- (PHIG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
||
|
|
Eigenvalues -- 15.20794 15.20794 15.43515 15.43515 15.60325
|
||
|
|
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00135
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00561
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.06513
|
||
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.14092
|
||
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.07059
|
||
|
|
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 -0.16506
|
||
|
|
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 0.22516
|
||
|
|
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 -0.08445
|
||
|
|
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 0.00228
|
||
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.53993
|
||
|
|
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 -0.09876 0.00000
|
||
|
|
22 10D-2 0.00000 0.00000 -0.09876 0.00000 0.00000
|
||
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.33194
|
||
|
|
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 0.05266 0.00000
|
||
|
|
27 11D-2 0.00000 0.00000 0.05266 0.00000 0.00000
|
||
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.08560
|
||
|
|
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 0.03278 0.00000
|
||
|
|
32 12D-2 0.00000 0.00000 0.03278 0.00000 0.00000
|
||
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.65496
|
||
|
|
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 0.82270 0.00000
|
||
|
|
37 13F-2 0.00000 0.00000 0.82270 0.00000 0.00000
|
||
|
|
38 13F+3 0.81779 0.00000 0.00000 0.00000 0.00000
|
||
|
|
39 13F-3 0.00000 0.81779 0.00000 0.00000 0.00000
|
||
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.29131
|
||
|
|
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 -0.42343 0.00000
|
||
|
|
44 14F-2 0.00000 0.00000 -0.42343 0.00000 0.00000
|
||
|
|
45 14F+3 -0.36215 0.00000 0.00000 0.00000 0.00000
|
||
|
|
46 14F-3 0.00000 -0.36215 0.00000 0.00000 0.00000
|
||
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00359
|
||
|
|
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 0.09297 0.00000
|
||
|
|
51 15G-2 0.00000 0.00000 0.09297 0.00000 0.00000
|
||
|
|
52 15G+3 0.01890 0.00000 0.00000 0.00000 0.00000
|
||
|
|
53 15G-3 0.00000 0.01890 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 F 1S 0.00000 0.00000 0.00000 0.00000 0.00135
|
||
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00561
|
||
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.06513
|
||
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.14092
|
||
|
|
60 5S 0.00000 0.00000 0.00000 0.00000 0.07059
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.16506
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22516
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.08445
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00228
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 -0.53993
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.09876 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.09876 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.33194
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 -0.05266 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 -0.05266 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 -0.08560
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 -0.03278 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 -0.03278 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 -0.65496
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.82270 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.82270 0.00000 0.00000
|
||
|
|
93 13F+3 -0.81779 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 -0.81779 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.29131
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.42343 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 -0.42343 0.00000 0.00000
|
||
|
|
100 14F+3 0.36215 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.36215 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00359
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 -0.09297 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 -0.09297 0.00000 0.00000
|
||
|
|
107 15G+3 0.01890 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.01890 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 97 98 99 100
|
||
|
|
(SGU)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
||
|
|
Eigenvalues -- 15.92045 16.30255 16.30255 16.33806 16.33806
|
||
|
|
1 1 F 1S 0.01304 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 2S -0.05429 0.00000 0.00000 0.00000 0.00000
|
||
|
|
3 3S -0.46476 0.00000 0.00000 0.00000 0.00000
|
||
|
|
4 4S 0.23230 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 5S 2.19981 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 6PX 0.00000 0.00000 -0.14674 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 -0.14674 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ -0.38403 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.29468 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.29468 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ 0.92586 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 -0.35187 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 -0.35187 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ -1.85396 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 -0.06188 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 -0.06188 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ -0.86927 0.00000 0.00000 0.00000 0.00000
|
||
|
|
18 10D 0 0.51617 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 10D+1 0.00000 0.00000 -0.16445 0.00000 0.00000
|
||
|
|
20 10D-1 0.00000 -0.16445 0.00000 0.00000 0.00000
|
||
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.95172
|
||
|
|
22 10D-2 0.00000 0.00000 0.00000 0.95172 0.00000
|
||
|
|
23 11D 0 -0.44089 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 11D+1 0.00000 0.00000 0.04271 0.00000 0.00000
|
||
|
|
25 11D-1 0.00000 0.04271 0.00000 0.00000 0.00000
|
||
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.73835
|
||
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.73835 0.00000
|
||
|
|
28 12D 0 1.28828 0.00000 0.00000 0.00000 0.00000
|
||
|
|
29 12D+1 0.00000 0.00000 0.37940 0.00000 0.00000
|
||
|
|
30 12D-1 0.00000 0.37940 0.00000 0.00000 0.00000
|
||
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.24239
|
||
|
|
32 12D-2 0.00000 0.00000 0.00000 0.24239 0.00000
|
||
|
|
33 13F 0 0.67313 0.00000 0.00000 0.00000 0.00000
|
||
|
|
34 13F+1 0.00000 0.00000 0.82045 0.00000 0.00000
|
||
|
|
35 13F-1 0.00000 0.82045 0.00000 0.00000 0.00000
|
||
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00140
|
||
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00140 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 -0.72536 0.00000 0.00000 0.00000 0.00000
|
||
|
|
41 14F+1 0.00000 0.00000 -0.68175 0.00000 0.00000
|
||
|
|
42 14F-1 0.00000 -0.68175 0.00000 0.00000 0.00000
|
||
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00875
|
||
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00875 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 0.18425 0.00000 0.00000 0.00000 0.00000
|
||
|
|
48 15G+1 0.00000 0.00000 0.28669 0.00000 0.00000
|
||
|
|
49 15G-1 0.00000 0.28669 0.00000 0.00000 0.00000
|
||
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00127
|
||
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00127 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 F 1S -0.01304 0.00000 0.00000 0.00000 0.00000
|
||
|
|
57 2S 0.05429 0.00000 0.00000 0.00000 0.00000
|
||
|
|
58 3S 0.46476 0.00000 0.00000 0.00000 0.00000
|
||
|
|
59 4S -0.23230 0.00000 0.00000 0.00000 0.00000
|
||
|
|
60 5S -2.19981 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.14674 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.14674 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ -0.38403 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 -0.29468 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 -0.29468 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.92586 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.35187 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.35187 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ -1.85396 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.06188 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.06188 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ -0.86927 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 -0.51617 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 -0.16445 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 -0.16445 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.95172
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.95172 0.00000
|
||
|
|
78 11D 0 0.44089 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.04271 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.04271 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 -0.73835
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 -0.73835 0.00000
|
||
|
|
83 12D 0 -1.28828 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.37940 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.37940 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.24239
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.24239 0.00000
|
||
|
|
88 13F 0 0.67313 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 -0.82045 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 -0.82045 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00140
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00140 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 -0.72536 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.68175 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.68175 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00875
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 -0.00875 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.18425 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.28669 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.28669 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00127
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00127 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 102 103 104 105
|
||
|
|
(DLTU)-- (DLTU)-- (PIU)--V (PIU)--V (PIG)--V
|
||
|
|
Eigenvalues -- 16.44398 16.44398 16.45113 16.45113 16.58058
|
||
|
|
1 1 F 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 0.00239 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00239 0.00000 -0.02091
|
||
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 7PX 0.00000 0.00000 0.00000 -0.00973 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 -0.00973 0.00000 0.05619
|
||
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 8PX 0.00000 0.00000 0.00000 0.04252 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 0.04252 0.00000 -0.08590
|
||
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 9PX 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 0.00030 0.00000 -0.15089
|
||
|
|
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 0.93845 0.00000
|
||
|
|
20 10D-1 0.00000 0.00000 0.93845 0.00000 0.95042
|
||
|
|
21 10D+2 0.00000 0.95174 0.00000 0.00000 0.00000
|
||
|
|
22 10D-2 0.95174 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 -0.76114 0.00000
|
||
|
|
25 11D-1 0.00000 0.00000 -0.76114 0.00000 -0.81152
|
||
|
|
26 11D+2 0.00000 -0.76301 0.00000 0.00000 0.00000
|
||
|
|
27 11D-2 -0.76301 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 0.25256 0.00000
|
||
|
|
30 12D-1 0.00000 0.00000 0.25256 0.00000 0.51251
|
||
|
|
31 12D+2 0.00000 0.30212 0.00000 0.00000 0.00000
|
||
|
|
32 12D-2 0.30212 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 0.17801 0.00000
|
||
|
|
35 13F-1 0.00000 0.00000 0.17801 0.00000 0.17374
|
||
|
|
36 13F+2 0.00000 0.09495 0.00000 0.00000 0.00000
|
||
|
|
37 13F-2 0.09495 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 -0.09396 0.00000
|
||
|
|
42 14F-1 0.00000 0.00000 -0.09396 0.00000 -0.17723
|
||
|
|
43 14F+2 0.00000 -0.07055 0.00000 0.00000 0.00000
|
||
|
|
44 14F-2 -0.07055 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 0.04156 0.00000
|
||
|
|
49 15G-1 0.00000 0.00000 0.04156 0.00000 0.02582
|
||
|
|
50 15G+2 0.00000 0.02057 0.00000 0.00000 0.00000
|
||
|
|
51 15G-2 0.02057 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 F 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00239 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00239 0.00000 0.02091
|
||
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 -0.00973 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 -0.00973 0.00000 -0.05619
|
||
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.04252 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.04252 0.00000 0.08590
|
||
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00030 0.00000 0.15089
|
||
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 -0.93845 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 -0.93845 0.00000 0.95042
|
||
|
|
76 10D+2 0.00000 -0.95174 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 -0.95174 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.76114 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.76114 0.00000 -0.81152
|
||
|
|
81 11D+2 0.00000 0.76301 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.76301 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 -0.25256 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 -0.25256 0.00000 0.51251
|
||
|
|
86 12D+2 0.00000 -0.30212 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 -0.30212 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.17801 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.17801 0.00000 -0.17374
|
||
|
|
91 13F+2 0.00000 0.09495 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.09495 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 -0.09396 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 -0.09396 0.00000 0.17723
|
||
|
|
98 14F+2 0.00000 -0.07055 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 -0.07055 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.04156 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 -0.04156 0.00000 0.02582
|
||
|
|
105 15G+2 0.00000 -0.02057 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 -0.02057 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 107 108 109 110
|
||
|
|
(PIG)--V (SGG)--V (SGU)--V (SGG)--V (SGU)--V
|
||
|
|
Eigenvalues -- 16.58058 17.23630 17.97792 52.39486 54.59687
|
||
|
|
1 1 F 1S 0.00000 -0.00108 -0.03282 0.86476 0.87942
|
||
|
|
2 2S 0.00000 -0.01126 0.08065 1.03847 1.11201
|
||
|
|
3 3S 0.00000 -0.18710 0.70298 1.41532 1.80688
|
||
|
|
4 4S 0.00000 0.56059 -0.68870 -1.03746 -1.47417
|
||
|
|
5 5S 0.00000 -0.21795 -1.39315 0.31884 0.02378
|
||
|
|
6 6PX -0.02091 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 6PZ 0.00000 0.20043 0.33769 0.00039 0.08291
|
||
|
|
9 7PX 0.05619 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 7PZ 0.00000 -0.32009 -0.94852 0.00332 -0.33891
|
||
|
|
12 8PX -0.08590 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 8PZ 0.00000 -0.03952 1.90366 0.01604 0.80394
|
||
|
|
15 9PX -0.15089 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
17 9PZ 0.00000 0.18779 0.43458 -0.03306 0.04110
|
||
|
|
18 10D 0 0.00000 -0.81375 0.80864 0.00493 0.04849
|
||
|
|
19 10D+1 0.95042 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 0.87237 -0.68587 -0.01882 -0.05039
|
||
|
|
24 11D+1 -0.81152 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 -0.52734 -0.82477 0.05414 -0.43440
|
||
|
|
29 12D+1 0.51251 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 -0.50721 -0.40915 0.00369 -0.07152
|
||
|
|
34 13F+1 0.17374 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 0.37091 0.74103 -0.01994 0.26287
|
||
|
|
41 14F+1 -0.17723 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 -0.11825 -0.32899 0.00280 -0.06886
|
||
|
|
48 15G+1 0.02582 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 F 1S 0.00000 -0.00108 0.03282 0.86476 -0.87942
|
||
|
|
57 2S 0.00000 -0.01126 -0.08065 1.03847 -1.11201
|
||
|
|
58 3S 0.00000 -0.18710 -0.70298 1.41532 -1.80688
|
||
|
|
59 4S 0.00000 0.56059 0.68870 -1.03746 1.47417
|
||
|
|
60 5S 0.00000 -0.21795 1.39315 0.31884 -0.02378
|
||
|
|
61 6PX 0.02091 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ 0.00000 -0.20043 0.33769 -0.00039 0.08291
|
||
|
|
64 7PX -0.05619 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ 0.00000 0.32009 -0.94852 -0.00332 -0.33891
|
||
|
|
67 8PX 0.08590 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ 0.00000 0.03952 1.90366 -0.01604 0.80394
|
||
|
|
70 9PX 0.15089 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00000 -0.18779 0.43458 0.03306 0.04110
|
||
|
|
73 10D 0 0.00000 -0.81375 -0.80864 0.00493 -0.04849
|
||
|
|
74 10D+1 0.95042 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.87237 0.68587 -0.01882 0.05039
|
||
|
|
79 11D+1 -0.81152 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 -0.52734 0.82477 0.05414 0.43440
|
||
|
|
84 12D+1 0.51251 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.50721 -0.40915 -0.00369 -0.07152
|
||
|
|
89 13F+1 -0.17374 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 -0.37091 0.74103 0.01994 0.26287
|
||
|
|
96 14F+1 0.17723 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 -0.11825 0.32899 0.00280 0.06886
|
||
|
|
103 15G+1 0.02582 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 F 1S 0.11424
|
||
|
|
2 2S -0.29978 0.80433
|
||
|
|
3 3S -0.01698 0.08371 0.08948
|
||
|
|
4 4S -0.04526 0.19459 0.17468 0.34407
|
||
|
|
5 5S -0.02031 0.08895 0.08294 0.15982 0.08113
|
||
|
|
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 -0.00210 0.00872 0.00884 0.01197 0.01612
|
||
|
|
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 -0.00272 0.01261 0.01501 0.01981 0.02798
|
||
|
|
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 -0.00332 0.01508 0.01792 0.02236 0.03532
|
||
|
|
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 -0.00197 0.00871 0.00960 0.01312 0.01702
|
||
|
|
18 10D 0 0.00011 -0.00044 -0.00038 -0.00066 -0.00048
|
||
|
|
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 -0.00020 0.00055 -0.00004 0.00048 -0.00088
|
||
|
|
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 0.00023 -0.00100 -0.00118 -0.00128 -0.00267
|
||
|
|
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 -0.00002 0.00009 0.00009 0.00012 0.00018
|
||
|
|
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 0.00008 -0.00033 -0.00020 -0.00071 0.00030
|
||
|
|
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 -0.00002 0.00010 0.00008 0.00021 -0.00002
|
||
|
|
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 F 1S -0.00027 0.00123 0.00136 0.00262 0.00239
|
||
|
|
57 2S 0.00123 -0.00559 -0.00616 -0.01174 -0.01075
|
||
|
|
58 3S 0.00136 -0.00616 -0.00653 -0.01272 -0.01011
|
||
|
|
59 4S 0.00262 -0.01174 -0.01272 -0.02303 -0.02234
|
||
|
|
60 5S 0.00239 -0.01075 -0.01011 -0.02234 -0.00927
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ -0.00051 0.00189 -0.00001 0.00536 -0.00753
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ -0.00093 0.00349 0.00009 0.00974 -0.01331
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ -0.00107 0.00390 -0.00057 0.01161 -0.01846
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00077 -0.00382 -0.00552 -0.00512 -0.01305
|
||
|
|
73 10D 0 -0.00005 0.00019 0.00014 0.00036 0.00003
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 -0.00034 0.00148 0.00120 0.00290 0.00032
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 -0.00048 0.00204 0.00152 0.00400 -0.00006
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 -0.00002 0.00008 0.00005 0.00016 -0.00004
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 -0.00018 0.00077 0.00064 0.00156 0.00012
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.00003 0.00013 0.00010 0.00026 0.00001
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 6PX 0.04186
|
||
|
|
7 6PY 0.00000 0.04186
|
||
|
|
8 6PZ 0.00000 0.00000 0.01718
|
||
|
|
9 7PX 0.07435 0.00000 0.00000 0.13206
|
||
|
|
10 7PY 0.00000 0.07435 0.00000 0.00000 0.13206
|
||
|
|
11 7PZ 0.00000 0.00000 0.03046 0.00000 0.00000
|
||
|
|
12 8PX 0.09164 0.00000 0.00000 0.16276 0.00000
|
||
|
|
13 8PY 0.00000 0.09164 0.00000 0.00000 0.16276
|
||
|
|
14 8PZ 0.00000 0.00000 0.04035 0.00000 0.00000
|
||
|
|
15 9PX 0.04988 0.00000 0.00000 0.08860 0.00000
|
||
|
|
16 9PY 0.00000 0.04988 0.00000 0.00000 0.08860
|
||
|
|
17 9PZ 0.00000 0.00000 0.01822 0.00000 0.00000
|
||
|
|
18 10D 0 0.00000 0.00000 -0.00029 0.00000 0.00000
|
||
|
|
19 10D+1 -0.00017 0.00000 0.00000 -0.00030 0.00000
|
||
|
|
20 10D-1 0.00000 -0.00017 0.00000 0.00000 -0.00030
|
||
|
|
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 -0.00163 0.00000 0.00000
|
||
|
|
24 11D+1 -0.00076 0.00000 0.00000 -0.00135 0.00000
|
||
|
|
25 11D-1 0.00000 -0.00076 0.00000 0.00000 -0.00135
|
||
|
|
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 -0.00322 0.00000 0.00000
|
||
|
|
29 12D+1 -0.00136 0.00000 0.00000 -0.00240 0.00000
|
||
|
|
30 12D-1 0.00000 -0.00136 0.00000 0.00000 -0.00240
|
||
|
|
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 0.00019 0.00000 0.00000
|
||
|
|
34 13F+1 0.00023 0.00000 0.00000 0.00041 0.00000
|
||
|
|
35 13F-1 0.00000 0.00023 0.00000 0.00000 0.00041
|
||
|
|
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 0.00093 0.00000 0.00000
|
||
|
|
41 14F+1 0.00092 0.00000 0.00000 0.00162 0.00000
|
||
|
|
42 14F-1 0.00000 0.00092 0.00000 0.00000 0.00162
|
||
|
|
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 -0.00016 0.00000 0.00000
|
||
|
|
48 15G+1 -0.00007 0.00000 0.00000 -0.00012 0.00000
|
||
|
|
49 15G-1 0.00000 -0.00007 0.00000 0.00000 -0.00012
|
||
|
|
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 F 1S 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
|
57 2S 0.00000 0.00000 -0.00189 0.00000 0.00000
|
||
|
|
58 3S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
|
59 4S 0.00000 0.00000 -0.00536 0.00000 0.00000
|
||
|
|
60 5S 0.00000 0.00000 0.00753 0.00000 0.00000
|
||
|
|
61 6PX -0.00374 0.00000 0.00000 -0.00681 0.00000
|
||
|
|
62 6PY 0.00000 -0.00374 0.00000 0.00000 -0.00681
|
||
|
|
63 6PZ 0.00000 0.00000 -0.01636 0.00000 0.00000
|
||
|
|
64 7PX -0.00681 0.00000 0.00000 -0.01239 0.00000
|
||
|
|
65 7PY 0.00000 -0.00681 0.00000 0.00000 -0.01239
|
||
|
|
66 7PZ 0.00000 0.00000 -0.02906 0.00000 0.00000
|
||
|
|
67 8PX -0.00807 0.00000 0.00000 -0.01469 0.00000
|
||
|
|
68 8PY 0.00000 -0.00807 0.00000 0.00000 -0.01469
|
||
|
|
69 8PZ 0.00000 0.00000 -0.03875 0.00000 0.00000
|
||
|
|
70 9PX -0.00956 0.00000 0.00000 -0.01718 0.00000
|
||
|
|
71 9PY 0.00000 -0.00956 0.00000 0.00000 -0.01718
|
||
|
|
72 9PZ 0.00000 0.00000 -0.01785 0.00000 0.00000
|
||
|
|
73 10D 0 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
|
74 10D+1 0.00013 0.00000 0.00000 0.00023 0.00000
|
||
|
|
75 10D-1 0.00000 0.00013 0.00000 0.00000 0.00023
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 -0.00151 0.00000 0.00000
|
||
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90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 82 83 84 85
|
||
|
|
81 11D+2 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00063
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00014
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 87 88 89 90
|
||
|
|
86 12D+2 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 92 93 94 95
|
||
|
|
91 13F+2 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 97 98 99 100
|
||
|
|
96 14F+1 0.00003
|
||
|
|
97 14F-1 0.00000 0.00003
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 102 103 104 105
|
||
|
|
101 14F-3 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 107 108 109 110
|
||
|
|
106 15G-2 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 F 1S 0.11424
|
||
|
|
2 2S -0.29978 0.80433
|
||
|
|
3 3S -0.01698 0.08371 0.08948
|
||
|
|
4 4S -0.04526 0.19459 0.17468 0.34407
|
||
|
|
5 5S -0.02031 0.08895 0.08294 0.15982 0.08113
|
||
|
|
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 -0.00210 0.00872 0.00884 0.01197 0.01612
|
||
|
|
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 -0.00272 0.01261 0.01501 0.01981 0.02798
|
||
|
|
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 -0.00332 0.01508 0.01792 0.02236 0.03532
|
||
|
|
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 -0.00197 0.00871 0.00960 0.01312 0.01702
|
||
|
|
18 10D 0 0.00011 -0.00044 -0.00038 -0.00066 -0.00048
|
||
|
|
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 -0.00020 0.00055 -0.00004 0.00048 -0.00088
|
||
|
|
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 0.00023 -0.00100 -0.00118 -0.00128 -0.00267
|
||
|
|
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 -0.00002 0.00009 0.00009 0.00012 0.00018
|
||
|
|
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 0.00008 -0.00033 -0.00020 -0.00071 0.00030
|
||
|
|
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 -0.00002 0.00010 0.00008 0.00021 -0.00002
|
||
|
|
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 F 1S -0.00027 0.00123 0.00136 0.00262 0.00239
|
||
|
|
57 2S 0.00123 -0.00559 -0.00616 -0.01174 -0.01075
|
||
|
|
58 3S 0.00136 -0.00616 -0.00653 -0.01272 -0.01011
|
||
|
|
59 4S 0.00262 -0.01174 -0.01272 -0.02303 -0.02234
|
||
|
|
60 5S 0.00239 -0.01075 -0.01011 -0.02234 -0.00927
|
||
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
63 6PZ -0.00051 0.00189 -0.00001 0.00536 -0.00753
|
||
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
65 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
66 7PZ -0.00093 0.00349 0.00009 0.00974 -0.01331
|
||
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
68 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
69 8PZ -0.00107 0.00390 -0.00057 0.01161 -0.01846
|
||
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
72 9PZ 0.00077 -0.00382 -0.00552 -0.00512 -0.01305
|
||
|
|
73 10D 0 -0.00005 0.00019 0.00014 0.00036 0.00003
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 -0.00034 0.00148 0.00120 0.00290 0.00032
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 -0.00048 0.00204 0.00152 0.00400 -0.00006
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 -0.00002 0.00008 0.00005 0.00016 -0.00004
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 -0.00018 0.00077 0.00064 0.00156 0.00012
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 -0.00003 0.00013 0.00010 0.00026 0.00001
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 6PX 0.04186
|
||
|
|
7 6PY 0.00000 0.04186
|
||
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93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00165 0.00000 0.00000 0.00220 0.00000
|
||
|
|
96 14F+1 0.00000 0.00201 0.00000 0.00000 0.00101
|
||
|
|
97 14F-1 0.00000 0.00000 0.00201 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00029 0.00000 0.00000 0.00039 0.00000
|
||
|
|
103 15G+1 0.00000 0.00015 0.00000 0.00000 0.00007
|
||
|
|
104 15G-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
71 72 73 74 75
|
||
|
|
71 9PY 0.06005
|
||
|
|
72 9PZ 0.00000 0.01968
|
||
|
|
73 10D 0 0.00000 0.00030 0.00001
|
||
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
75 10D-1 0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00165 0.00003 0.00000 0.00000
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
80 11D-1 0.00079 0.00000 0.00000 0.00000 0.00001
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00332 0.00005 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
85 12D-1 0.00137 0.00000 0.00000 0.00000 0.00001
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00020 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00027 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00094 0.00001 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
97 14F-1 0.00101 0.00000 0.00000 0.00000 0.00001
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
76 77 78 79 80
|
||
|
|
76 10D+2 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000
|
||
|
|
78 11D 0 0.00000 0.00000 0.00018
|
||
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00004
|
||
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00033 0.00000 0.00000
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
81 82 83 84 85
|
||
|
|
81 11D+2 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000
|
||
|
|
83 12D 0 0.00000 0.00000 0.00063
|
||
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00014
|
||
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00014
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
86 87 88 89 90
|
||
|
|
86 12D+2 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000
|
||
|
|
88 13F 0 0.00000 0.00000 0.00000
|
||
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
91 92 93 94 95
|
||
|
|
91 13F+2 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
97 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
96 97 98 99 100
|
||
|
|
96 14F+1 0.00003
|
||
|
|
97 14F-1 0.00000 0.00003
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 102 103 104 105
|
||
|
|
101 14F-3 0.00000
|
||
|
|
102 15G 0 0.00000 0.00000
|
||
|
|
103 15G+1 0.00000 0.00000 0.00000
|
||
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 107 108 109 110
|
||
|
|
106 15G-2 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 F 1S 0.22848
|
||
|
|
2 2S 0.19538 1.60866
|
||
|
|
3 3S 0.00456 -0.10677 0.17896
|
||
|
|
4 4S 0.01022 -0.14564 0.29670 0.68815
|
||
|
|
5 5S 0.00267 -0.03424 0.08932 0.26751 0.16225
|
||
|
|
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
|
||
|
|
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 107 108 109 110
|
||
|
|
106 15G-2 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 F 1S 0.44123 0.22061 0.22061 0.00000
|
||
|
|
2 2S 1.51847 0.75924 0.75924 0.00000
|
||
|
|
3 3S 0.45747 0.22874 0.22874 0.00000
|
||
|
|
4 4S 1.10665 0.55332 0.55332 0.00000
|
||
|
|
5 5S 0.44001 0.22001 0.22001 0.00000
|
||
|
|
6 6PX 0.23631 0.11815 0.11815 0.00000
|
||
|
|
7 6PY 0.23631 0.11815 0.11815 0.00000
|
||
|
|
8 6PZ 0.10195 0.05097 0.05097 0.00000
|
||
|
|
9 7PX 0.63911 0.31955 0.31955 0.00000
|
||
|
|
10 7PY 0.63911 0.31955 0.31955 0.00000
|
||
|
|
11 7PZ 0.29671 0.14835 0.14835 0.00000
|
||
|
|
12 8PX 0.81961 0.40980 0.40980 0.00000
|
||
|
|
13 8PY 0.81961 0.40980 0.40980 0.00000
|
||
|
|
14 8PZ 0.48241 0.24120 0.24120 0.00000
|
||
|
|
15 9PX 0.29924 0.14962 0.14962 0.00000
|
||
|
|
16 9PY 0.29924 0.14962 0.14962 0.00000
|
||
|
|
17 9PZ 0.13797 0.06899 0.06899 0.00000
|
||
|
|
18 10D 0 0.00011 0.00006 0.00006 0.00000
|
||
|
|
19 10D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
20 10D-1 0.00002 0.00001 0.00001 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 0.00274 0.00137 0.00137 0.00000
|
||
|
|
24 11D+1 0.00055 0.00028 0.00028 0.00000
|
||
|
|
25 11D-1 0.00055 0.00028 0.00028 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 0.01233 0.00617 0.00617 0.00000
|
||
|
|
29 12D+1 0.00446 0.00223 0.00223 0.00000
|
||
|
|
30 12D-1 0.00446 0.00223 0.00223 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 0.00005 0.00003 0.00003 0.00000
|
||
|
|
34 13F+1 0.00001 0.00001 0.00001 0.00000
|
||
|
|
35 13F-1 0.00001 0.00001 0.00001 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 0.00183 0.00092 0.00092 0.00000
|
||
|
|
41 14F+1 0.00067 0.00034 0.00034 0.00000
|
||
|
|
42 14F-1 0.00067 0.00034 0.00034 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 0.00006 0.00003 0.00003 0.00000
|
||
|
|
48 15G+1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
49 15G-1 0.00002 0.00001 0.00001 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 F 1S 0.44123 0.22061 0.22061 0.00000
|
||
|
|
57 2S 1.51847 0.75924 0.75924 0.00000
|
||
|
|
58 3S 0.45747 0.22874 0.22874 0.00000
|
||
|
|
59 4S 1.10665 0.55332 0.55332 0.00000
|
||
|
|
60 5S 0.44001 0.22001 0.22001 0.00000
|
||
|
|
61 6PX 0.23631 0.11815 0.11815 0.00000
|
||
|
|
62 6PY 0.23631 0.11815 0.11815 0.00000
|
||
|
|
63 6PZ 0.10195 0.05097 0.05097 0.00000
|
||
|
|
64 7PX 0.63911 0.31955 0.31955 0.00000
|
||
|
|
65 7PY 0.63911 0.31955 0.31955 0.00000
|
||
|
|
66 7PZ 0.29671 0.14835 0.14835 0.00000
|
||
|
|
67 8PX 0.81961 0.40980 0.40980 0.00000
|
||
|
|
68 8PY 0.81961 0.40980 0.40980 0.00000
|
||
|
|
69 8PZ 0.48241 0.24120 0.24120 0.00000
|
||
|
|
70 9PX 0.29924 0.14962 0.14962 0.00000
|
||
|
|
71 9PY 0.29924 0.14962 0.14962 0.00000
|
||
|
|
72 9PZ 0.13797 0.06899 0.06899 0.00000
|
||
|
|
73 10D 0 0.00011 0.00006 0.00006 0.00000
|
||
|
|
74 10D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
75 10D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
78 11D 0 0.00274 0.00137 0.00137 0.00000
|
||
|
|
79 11D+1 0.00055 0.00028 0.00028 0.00000
|
||
|
|
80 11D-1 0.00055 0.00028 0.00028 0.00000
|
||
|
|
81 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
83 12D 0 0.01233 0.00617 0.00617 0.00000
|
||
|
|
84 12D+1 0.00446 0.00223 0.00223 0.00000
|
||
|
|
85 12D-1 0.00446 0.00223 0.00223 0.00000
|
||
|
|
86 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
88 13F 0 0.00005 0.00003 0.00003 0.00000
|
||
|
|
89 13F+1 0.00001 0.00001 0.00001 0.00000
|
||
|
|
90 13F-1 0.00001 0.00001 0.00001 0.00000
|
||
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
95 14F 0 0.00183 0.00092 0.00092 0.00000
|
||
|
|
96 14F+1 0.00067 0.00034 0.00034 0.00000
|
||
|
|
97 14F-1 0.00067 0.00034 0.00034 0.00000
|
||
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
101 14F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
102 15G 0 0.00006 0.00003 0.00003 0.00000
|
||
|
|
103 15G+1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
104 15G-1 0.00002 0.00001 0.00001 0.00000
|
||
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000
|
||
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000
|
||
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 F 8.955839 0.044161
|
||
|
|
2 F 0.044161 8.955839
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 F 0.000000 0.000000
|
||
|
|
2 F 0.000000 0.000000
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 F 0.000000 0.000000
|
||
|
|
2 F 0.000000 0.000000
|
||
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 F 0.000000 0.000000
|
||
|
|
2 F 0.000000 0.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 51.4952
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -9.4187 YY= -9.4187 ZZ= -8.7888
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -0.2100 YY= -0.2100 ZZ= 0.4199
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -5.3909 YYYY= -5.3909 ZZZZ= -28.5722 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -1.7970 XXZZ= -6.3632 YYZZ= -6.3632
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 3.088304452486D+01 E-N=-5.382712428333D+02 KE= 1.986246850745D+02
|
||
|
|
Symmetry AG KE= 8.808469397925D+01
|
||
|
|
Symmetry B1G KE= 4.875579457227D-34
|
||
|
|
Symmetry B2G KE= 7.388506986716D+00
|
||
|
|
Symmetry B3G KE= 7.388506986716D+00
|
||
|
|
Symmetry AU KE= 1.506992059705D-33
|
||
|
|
Symmetry B1U KE= 8.335763963849D+01
|
||
|
|
Symmetry B2U KE= 6.202668741648D+00
|
||
|
|
Symmetry B3U KE= 6.202668741648D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (SGG)--O -26.425453 37.257858
|
||
|
|
2 (SGU)--O -26.425193 37.259780
|
||
|
|
3 (SGG)--O -1.776404 3.671882
|
||
|
|
4 (SGU)--O -1.490459 4.419040
|
||
|
|
5 (PIU)--O -0.815586 3.101334
|
||
|
|
6 (PIU)--O -0.815586 3.101334
|
||
|
|
7 (SGG)--O -0.760087 3.112607
|
||
|
|
8 (PIG)--O -0.661069 3.694253
|
||
|
|
9 (PIG)--O -0.661069 3.694253
|
||
|
|
10 (SGU)--V 0.106361 3.822047
|
||
|
|
11 (SGU)--V 0.577199 1.912095
|
||
|
|
12 (PIU)--V 0.643832 1.665543
|
||
|
|
13 (PIU)--V 0.643832 1.665543
|
||
|
|
14 (SGG)--V 0.691479 1.813348
|
||
|
|
15 (PIG)--V 0.755838 1.539991
|
||
|
|
16 (PIG)--V 0.755838 1.539991
|
||
|
|
17 (SGG)--V 0.786209 1.617886
|
||
|
|
18 (SGU)--V 1.221854 2.260999
|
||
|
|
19 (PIU)--V 1.426644 2.039450
|
||
|
|
20 (PIU)--V 1.426644 2.039450
|
||
|
|
21 (DLTG)--V 1.429607 1.842777
|
||
|
|
22 (DLTG)--V 1.429607 1.842777
|
||
|
|
23 (DLTU)--V 1.738484 2.169850
|
||
|
|
24 (DLTU)--V 1.738484 2.169850
|
||
|
|
25 (SGG)--V 2.053125 3.054981
|
||
|
|
26 (SGU)--V 2.191089 3.533959
|
||
|
|
27 (PIG)--V 2.216021 2.723877
|
||
|
|
28 (PIG)--V 2.216021 2.723877
|
||
|
|
29 (PIU)--V 3.109282 6.479929
|
||
|
|
30 (PIU)--V 3.109282 6.479929
|
||
|
|
31 (SGG)--V 3.190541 7.125043
|
||
|
|
32 (PIG)--V 3.339540 6.566868
|
||
|
|
33 (PIG)--V 3.339540 6.566868
|
||
|
|
34 (DLTG)--V 4.112133 4.656908
|
||
|
|
35 (DLTG)--V 4.112133 4.656908
|
||
|
|
36 (SGU)--V 4.171639 6.667469
|
||
|
|
37 (PIU)--V 4.189252 4.923605
|
||
|
|
38 (PIU)--V 4.189252 4.923605
|
||
|
|
39 (SGG)--V 4.262516 6.345470
|
||
|
|
40 (PHIU)--V 4.401479 4.908460
|
||
|
|
41 (PHIU)--V 4.401479 4.908460
|
||
|
|
42 (PHIG)--V 4.578190 5.093546
|
||
|
|
43 (PHIG)--V 4.578190 5.093546
|
||
|
|
44 (SGG)--V 4.600781 10.663118
|
||
|
|
45 (SGU)--V 4.808753 9.843358
|
||
|
|
46 (DLTU)--V 4.950609 5.714022
|
||
|
|
47 (DLTU)--V 4.950609 5.714022
|
||
|
|
48 (DLTG)--V 5.274414 7.107887
|
||
|
|
49 (DLTG)--V 5.274414 7.107887
|
||
|
|
50 (PIG)--V 5.420244 7.192336
|
||
|
|
51 (PIG)--V 5.420244 7.192336
|
||
|
|
52 (DLTU)--V 5.466847 7.108917
|
||
|
|
53 (DLTU)--V 5.466847 7.108917
|
||
|
|
54 (PIU)--V 5.497440 7.267712
|
||
|
|
55 (PIU)--V 5.497440 7.267712
|
||
|
|
56 (SGU)--V 5.514430 7.409654
|
||
|
|
57 (PIG)--V 6.203948 7.127938
|
||
|
|
58 (PIG)--V 6.203948 7.127938
|
||
|
|
59 (SGG)--V 6.418474 8.143488
|
||
|
|
60 (SGU)--V 7.424767 11.511398
|
||
|
|
61 (PIU)--V 11.310035 12.558139
|
||
|
|
62 (PIU)--V 11.310035 12.558139
|
||
|
|
63 (SGG)--V 11.314325 13.249547
|
||
|
|
64 (DLTG)--V 11.557437 12.769938
|
||
|
|
65 (DLTG)--V 11.557437 12.769938
|
||
|
|
66 (PHIU)--V 11.808109 12.996602
|
||
|
|
67 (PHIU)--V 11.808109 12.996602
|
||
|
|
68 V 11.911732 13.062519
|
||
|
|
69 V 11.911732 13.062519
|
||
|
|
70 V 11.922438 13.073484
|
||
|
|
71 V 11.922438 13.073484
|
||
|
|
72 (PHIG)--V 11.947695 13.143755
|
||
|
|
73 (PHIG)--V 11.947695 13.143755
|
||
|
|
74 (DLTU)--V 12.230443 13.504780
|
||
|
|
75 (DLTU)--V 12.230443 13.504780
|
||
|
|
76 (PIG)--V 12.672587 18.945099
|
||
|
|
77 (PIG)--V 12.672587 18.945099
|
||
|
|
78 (PIU)--V 12.769707 25.193498
|
||
|
|
79 (PIU)--V 12.769707 25.193498
|
||
|
|
80 (SGU)--V 12.895705 16.286404
|
||
|
|
81 (PIG)--V 13.151293 20.601049
|
||
|
|
82 (PIG)--V 13.151293 20.601049
|
||
|
|
83 (SGG)--V 13.209841 24.456958
|
||
|
|
84 (SGU)--V 14.139453 23.010116
|
||
|
|
85 (DLTG)--V 14.993276 17.969069
|
||
|
|
86 (DLTG)--V 14.993276 17.969069
|
||
|
|
87 (PHIU)--V 15.118683 18.048474
|
||
|
|
88 (PHIU)--V 15.118683 18.048474
|
||
|
|
89 (PIU)--V 15.180876 18.328783
|
||
|
|
90 (PIU)--V 15.180876 18.328783
|
||
|
|
91 (PHIG)--V 15.207939 18.133785
|
||
|
|
92 (PHIG)--V 15.207939 18.133785
|
||
|
|
93 (DLTU)--V 15.435151 18.421478
|
||
|
|
94 (DLTU)--V 15.435151 18.421478
|
||
|
|
95 (SGG)--V 15.603254 19.949132
|
||
|
|
96 (SGU)--V 15.920450 20.933046
|
||
|
|
97 (PIG)--V 16.302547 19.394214
|
||
|
|
98 (PIG)--V 16.302547 19.394214
|
||
|
|
99 (DLTG)--V 16.338058 22.184096
|
||
|
|
100 (DLTG)--V 16.338058 22.184096
|
||
|
|
101 (DLTU)--V 16.443978 22.240861
|
||
|
|
102 (DLTU)--V 16.443978 22.240861
|
||
|
|
103 (PIU)--V 16.451129 22.180261
|
||
|
|
104 (PIU)--V 16.451129 22.180261
|
||
|
|
105 (PIG)--V 16.580582 22.350058
|
||
|
|
106 (PIG)--V 16.580582 22.350058
|
||
|
|
107 (SGG)--V 17.236298 22.295471
|
||
|
|
108 (SGU)--V 17.977920 23.815630
|
||
|
|
109 (SGG)--V 52.394855 129.725957
|
||
|
|
110 (SGU)--V 54.596872 132.323881
|
||
|
|
Total kinetic energy from orbitals= 1.986246850745D+02
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 F(19) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
|
2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Sat Mar 30 06:03:30 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\F2\LOOS\30-Mar-2019\0\\#p
|
||
|
|
ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Version
|
||
|
|
=ES64L-G09RevD.01\State=1-SGG\HF=-198.7711408\MP2=-199.3379095\MP3=-19
|
||
|
|
9.3343118\PUHF=-198.7711408\PMP2-0=-199.3379095\MP4SDQ=-199.3401821\CC
|
||
|
|
SD=-199.3383085\CCSD(T)=-199.358544\RMSD=2.224e-09\PG=D*H [C*(F1.F1)]\
|
||
|
|
\@
|
||
|
|
|
||
|
|
|
||
|
|
THERE IS NO SUBJECT, HOWEVER COMPLEX,
|
||
|
|
WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE
|
||
|
|
WILL NOT BECOME
|
||
|
|
MORE COMPLEX
|
||
|
|
QUOTED BY D. GORDON ROHMAN
|
||
|
|
Job cpu time: 0 days 0 hours 9 minutes 14.8 seconds.
|
||
|
|
File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Sat Mar 30 06:03:30 2019.
|