5124 lines
337 KiB
Plaintext
5124 lines
337 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H2.inp
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Output=C2H2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187774.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187775.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 10:59:07 2019, MaxMem= 0 cpu: 0.1
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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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C
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C 1 CC
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X 2 1. 1 90.
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H 2 CH 3 90. 1 180. 0
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X 1 1. 2 90. 3 180. 0
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H 1 CH 5 90. 2 180. 0
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Variables:
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CC 1.19891
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CH 1.06217
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NAtoms= 4 NQM= 4 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 3 4
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IAtWgt= 12 12 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 10:59:07 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 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.198909
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3 1 0 0.000000 0.000000 2.261078
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4 1 0 0.000000 0.000000 -1.062169
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 C 0.000000
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2 C 1.198909 0.000000
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3 H 2.261078 1.062169 0.000000
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4 H 1.062169 2.261078 3.323247 0.000000
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Stoichiometry C2H2
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Framework group D*H[C*(HC.CH)]
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Deg. of freedom 2
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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 6 0 0.000000 0.000000 0.599454
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2 6 0 0.000000 0.000000 -0.599454
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3 1 0 0.000000 0.000000 -1.661623
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4 1 0 0.000000 0.000000 1.661623
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 35.6164441 35.6164441
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Leave Link 202 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 68 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.132804456181
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.132804456181
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.132804456181
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.132804456181
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.132804456181
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.132804456181
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.132804456181
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.132804456181
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.132804456181
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.132804456181
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.132804456181
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.132804456181
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.132804456181
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.132804456181
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.132804456181
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.132804456181
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.132804456181
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.132804456181
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.132804456181
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.132804456181
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0.7610000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 0.000000000000 -3.140013105303
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 0.000000000000 -3.140013105303
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -3.140013105303
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 0.000000000000 -3.140013105303
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 0.000000000000 -3.140013105303
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 0.000000000000 -3.140013105303
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 0.000000000000 3.140013105303
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 0.000000000000 3.140013105303
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 0.000000000000 3.140013105303
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 0.000000000000 3.140013105303
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 0.000000000000 3.140013105303
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 0.000000000000 3.140013105303
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0.1057000000D+01 0.1000000000D+01
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There are 24 symmetry adapted cartesian basis functions of AG symmetry.
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There are 4 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 4 symmetry adapted cartesian basis functions of AU symmetry.
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There are 24 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 20 symmetry adapted basis functions of AG symmetry.
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There are 4 symmetry adapted basis functions of B1G symmetry.
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There are 10 symmetry adapted basis functions of B2G symmetry.
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There are 10 symmetry adapted basis functions of B3G symmetry.
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There are 4 symmetry adapted basis functions of AU symmetry.
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There are 20 symmetry adapted basis functions of B1U symmetry.
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There are 10 symmetry adapted basis functions of B2U symmetry.
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There are 10 symmetry adapted basis functions of B3U symmetry.
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88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
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7 alpha electrons 7 beta electrons
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nuclear repulsion energy 24.8359060173 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 10:59:07 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= 88 RedAO= T EigKep= 1.76D-04 NBF= 20 4 10 10 4 20 10 10
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NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 4 20 10 10
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Leave Link 302 at Tue Mar 26 10:59:07 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -76.9868368580933
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
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Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
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(PIG) (PIG) (SGU) (SGG) (DLTG) (DLTG) (PIU) (PIU)
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(SGG) (SGU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG)
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(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU)
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(PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (SGU) (PHIU)
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(PHIU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG)
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(SGG) (SGU) (PHIG) (PHIG) (DLTU) (DLTU) (PIU)
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(PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG)
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(PIG) (PIU) (PIU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
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(PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU)
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(SGG) (SGG) (SGU)
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The electronic state of the initial guess is 1-SGG.
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Leave Link 401 at Tue Mar 26 10:59:08 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9711580.
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IVT= 50218 IEndB= 50218 NGot= 33554432 MDV= 31491771
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LenX= 31491771 LenY= 31481330
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -76.7174929220905
|
|
DIIS: error= 5.46D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -76.7174929220905 IErMin= 1 ErrMin= 5.46D-02
|
|
ErrMax= 5.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-01 BMatP= 1.97D-01
|
|
IDIUse=3 WtCom= 4.54D-01 WtEn= 5.46D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.503 Goal= None Shift= 0.000
|
|
GapD= 0.503 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.87D-03 MaxDP=4.13D-02 OVMax= 1.45D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -76.8352515540235 Delta-E= -0.117758631933 Rises=F Damp=F
|
|
DIIS: error= 2.13D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -76.8352515540235 IErMin= 2 ErrMin= 2.13D-02
|
|
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-02 BMatP= 1.97D-01
|
|
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
|
|
Coeff-Com: 0.163D+00 0.837D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.128D+00 0.872D+00
|
|
Gap= 0.584 Goal= None Shift= 0.000
|
|
RMSDP=8.21D-04 MaxDP=1.20D-02 DE=-1.18D-01 OVMax= 4.40D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -76.8491911385693 Delta-E= -0.013939584546 Rises=F Damp=F
|
|
DIIS: error= 4.48D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -76.8491911385693 IErMin= 3 ErrMin= 4.48D-03
|
|
ErrMax= 4.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-04 BMatP= 1.65D-02
|
|
IDIUse=3 WtCom= 9.55D-01 WtEn= 4.48D-02
|
|
Coeff-Com: -0.222D-01 0.115D+00 0.907D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.212D-01 0.110D+00 0.911D+00
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-04 MaxDP=2.07D-03 DE=-1.39D-02 OVMax= 7.07D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -76.8497419249429 Delta-E= -0.000550786374 Rises=F Damp=F
|
|
DIIS: error= 2.85D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -76.8497419249429 IErMin= 4 ErrMin= 2.85D-04
|
|
ErrMax= 2.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 5.86D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
|
|
Coeff-Com: 0.303D-02-0.233D-01-0.149D+00 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.302D-02-0.233D-01-0.148D+00 0.117D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-05 MaxDP=7.74D-04 DE=-5.51D-04 OVMax= 5.82D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -76.8497450610221 Delta-E= -0.000003136079 Rises=F Damp=F
|
|
DIIS: error= 4.80D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -76.8497450610221 IErMin= 5 ErrMin= 4.80D-05
|
|
ErrMax= 4.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.77D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
|
|
Coeff: -0.856D-04 0.102D-02 0.788D-02-0.206D+00 0.120D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=5.44D-06 MaxDP=1.37D-04 DE=-3.14D-06 OVMax= 1.36D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -76.8497451582150 Delta-E= -0.000000097193 Rises=F Damp=F
|
|
DIIS: error= 4.17D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -76.8497451582150 IErMin= 6 ErrMin= 4.17D-06
|
|
ErrMax= 4.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-10 BMatP= 5.02D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
|
|
Coeff: -0.363D-04 0.285D-03 0.167D-02 0.952D-02-0.171D+00 0.116D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=6.04D-07 MaxDP=1.25D-05 DE=-9.72D-08 OVMax= 1.59D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -76.8497451592563 Delta-E= -0.000000001041 Rises=F Damp=F
|
|
DIIS: error= 7.83D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -76.8497451592563 IErMin= 7 ErrMin= 7.83D-07
|
|
ErrMax= 7.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 5.49D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
|
|
Coeff-Com: 0.122D+01
|
|
Coeff: 0.451D-05-0.495D-04-0.345D-03 0.654D-03 0.167D-01-0.238D+00
|
|
Coeff: 0.122D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=8.00D-08 MaxDP=1.30D-06 DE=-1.04D-09 OVMax= 2.33D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -76.8497451592819 Delta-E= -0.000000000026 Rises=F Damp=F
|
|
DIIS: error= 1.47D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -76.8497451592819 IErMin= 8 ErrMin= 1.47D-07
|
|
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 1.16D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
|
|
Coeff-Com: -0.408D+00 0.135D+01
|
|
Coeff: -0.994D-06 0.124D-04 0.838D-04-0.245D-03-0.368D-02 0.632D-01
|
|
Coeff: -0.408D+00 0.135D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=9.56D-09 MaxDP=1.20D-07 DE=-2.57D-11 OVMax= 4.51D-07
|
|
|
|
SCF Done: E(ROHF) = -76.8497451593 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.96D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.670615181685D+01 PE=-2.285313645527D+02 EE= 5.013956155924D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 10:59:10 2019, MaxMem= 33554432 cpu: 0.8
|
|
(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= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.02D-05
|
|
Largest valence mixing into a core orbital is 2.12D-04
|
|
Largest core mixing into a valence orbital is 4.02D-05
|
|
Range of M.O.s used for correlation: 3 88
|
|
NBasis= 88 NAE= 7 NBE= 7 NFC= 2 NFV= 0
|
|
NROrb= 86 NOA= 5 NOB= 5 NVA= 81 NVB= 81
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.35551533D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.35551533D+02
|
|
|
|
Singles contribution to E2= -0.7848740604D-14
|
|
Leave Link 801 at Tue Mar 26 10:59:11 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 33158836
|
|
LASXX= 197578 LTotXX= 197578 LenRXX= 404909
|
|
LTotAB= 207331 MaxLAS= 1186800 LenRXY= 0
|
|
NonZer= 602487 LenScr= 1441792 LnRSAI= 1186800
|
|
LnScr1= 2359296 LExtra= 0 Total= 5392797
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 5 LenV= 33158836
|
|
LASXX= 197578 LTotXX= 197578 LenRXX= 380913
|
|
LTotAB= 183335 MaxLAS= 1186800 LenRXY= 0
|
|
NonZer= 578491 LenScr= 1441792 LnRSAI= 1186800
|
|
LnScr1= 2359296 LExtra= 0 Total= 5368801
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.1423934872D-01 E2= -0.3573374387D-01
|
|
alpha-beta T2 = 0.8761172427D-01 E2= -0.2376941026D+00
|
|
beta-beta T2 = 0.1423934872D-01 E2= -0.3573374387D-01
|
|
ANorm= 0.1056451808D+01
|
|
E2 = -0.3091615903D+00 EUMP2 = -0.77158906749591D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.76849745159D+02 E(PMP2)= -0.77158906750D+02
|
|
Leave Link 804 at Tue Mar 26 10:59:13 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=9623768.
|
|
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= 3916 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= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
MP4(R+Q)= 0.19078568D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.1222696D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3001508271
|
|
E3= -0.97972943D-02 EROMP3= -0.77168704044D+02
|
|
E4(SDQ)= -0.24509135D-02 ROMP4(SDQ)= -0.77171154957D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.29988032 E(Corr)= -77.149625476
|
|
NORM(A)= 0.10523377D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.2840788D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3032387454
|
|
DE(Corr)= -0.30960794 E(CORR)= -77.159353096 Delta=-9.73D-03
|
|
NORM(A)= 0.10534990D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 2.4545537D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3138099734
|
|
DE(Corr)= -0.31267348 E(CORR)= -77.162418635 Delta=-3.07D-03
|
|
NORM(A)= 0.10589056D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.2708114D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3205192358
|
|
DE(Corr)= -0.31677283 E(CORR)= -77.166517990 Delta=-4.10D-03
|
|
NORM(A)= 0.10644590D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.6459140D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3215544810
|
|
DE(Corr)= -0.32095272 E(CORR)= -77.170697879 Delta=-4.18D-03
|
|
NORM(A)= 0.10655538D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 3.6068708D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3214045553
|
|
DE(Corr)= -0.32146031 E(CORR)= -77.171205468 Delta=-5.08D-04
|
|
NORM(A)= 0.10654806D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 7.2751758D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3213982237
|
|
DE(Corr)= -0.32140071 E(CORR)= -77.171145872 Delta= 5.96D-05
|
|
NORM(A)= 0.10654795D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.9757025D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3214021525
|
|
DE(Corr)= -0.32140278 E(CORR)= -77.171147941 Delta=-2.07D-06
|
|
NORM(A)= 0.10654801D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 5.8178519D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3214016001
|
|
DE(Corr)= -0.32140124 E(CORR)= -77.171146399 Delta= 1.54D-06
|
|
NORM(A)= 0.10654801D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 1.5879856D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3214015959
|
|
DE(Corr)= -0.32140161 E(CORR)= -77.171146769 Delta=-3.70D-07
|
|
NORM(A)= 0.10654800D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10.
|
|
Norm of the A-vectors is 4.6615305D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3214016054
|
|
DE(Corr)= -0.32140158 E(CORR)= -77.171146744 Delta= 2.55D-08
|
|
NORM(A)= 0.10654801D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.55D-08 Conv= 1.00D-07 ErrA1= 4.66D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.30D-02
|
|
Time for triples= 405.48 seconds.
|
|
T4(CCSD)= -0.16877952D-01
|
|
T5(CCSD)= 0.59991849D-03
|
|
CCSD(T)= -0.77187424777D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 12:19:49 2019, MaxMem= 33554432 cpu: 416.1
|
|
(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) (SGG) (PIU) (PIU)
|
|
Virtual (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU)
|
|
(SGU) (PIG) (PIG) (SGG) (DLTG) (DLTG) (SGG) (PIU)
|
|
(PIU) (SGU) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG)
|
|
(PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGU) (PIU)
|
|
(PIU) (SGG) (SGU) (DLTG) (DLTG) (PIG) (PIG) (PHIU)
|
|
(PHIU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG)
|
|
(PHIG) (PHIG) (SGG) (SGU) (DLTU) (DLTU) (PIU)
|
|
(PIU) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIG)
|
|
(PIG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (SGU) (PIG)
|
|
(PIG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU)
|
|
(SGG) (SGG) (SGU)
|
|
The electronic state is 1-SGG.
|
|
Alpha occ. eigenvalues -- -11.24031 -11.23640 -1.02970 -0.76565 -0.67988
|
|
Alpha occ. eigenvalues -- -0.41055 -0.41055
|
|
Alpha virt. eigenvalues -- 0.15120 0.17122 0.17823 0.17823 0.30850
|
|
Alpha virt. eigenvalues -- 0.41172 0.43393 0.43393 0.51075 0.57485
|
|
Alpha virt. eigenvalues -- 0.57485 0.60470 0.77307 0.77307 0.78169
|
|
Alpha virt. eigenvalues -- 0.80511 0.80511 0.95010 1.07254 1.07254
|
|
Alpha virt. eigenvalues -- 1.08861 1.09720 1.09720 1.18492 1.46439
|
|
Alpha virt. eigenvalues -- 1.46439 1.60715 1.66867 1.66867 1.69666
|
|
Alpha virt. eigenvalues -- 2.03075 2.31988 2.31988 2.49987 2.65938
|
|
Alpha virt. eigenvalues -- 2.71630 2.71630 2.78855 2.78855 2.81878
|
|
Alpha virt. eigenvalues -- 2.81878 3.01987 3.01987 3.14026 3.20053
|
|
Alpha virt. eigenvalues -- 3.20053 3.22172 3.22172 3.24153 3.24153
|
|
Alpha virt. eigenvalues -- 3.27567 3.28373 3.29696 3.29696 3.47431
|
|
Alpha virt. eigenvalues -- 3.47431 3.48062 3.48062 3.89936 3.91453
|
|
Alpha virt. eigenvalues -- 3.91453 4.14874 4.14874 4.29233 4.29233
|
|
Alpha virt. eigenvalues -- 4.52555 4.52555 4.52819 4.82624 4.92234
|
|
Alpha virt. eigenvalues -- 4.92234 5.21539 5.83638 5.83638 6.16398
|
|
Alpha virt. eigenvalues -- 6.32728 6.32728 6.39818 6.88312 9.57564
|
|
Alpha virt. eigenvalues -- 16.91461
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
|
Eigenvalues -- -11.24031 -11.23640 -1.02970 -0.76565 -0.67988
|
|
1 1 C 1S 0.69143 0.69231 -0.15915 -0.09982 -0.00313
|
|
2 2S -0.00583 -0.00484 0.36351 0.25730 0.01323
|
|
3 3S 0.03038 0.02967 0.07694 0.05728 0.00234
|
|
4 4S -0.00041 0.01591 0.14373 0.20238 0.05183
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00035 0.00065 -0.09748 0.11156 0.21918
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00240 -0.00610 -0.04801 0.11302 0.22375
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00012 -0.00776 0.00066 0.00537 0.07024
|
|
14 8D 0 0.00089 0.00128 0.02301 0.01346 -0.00283
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00257 0.00047 0.03249 0.02276 0.00594
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00009 -0.00062 -0.00033 -0.00031 0.00652
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.69143 -0.69231 -0.15915 0.09982 -0.00313
|
|
32 2S -0.00583 0.00484 0.36351 -0.25730 0.01323
|
|
33 3S 0.03038 -0.02967 0.07694 -0.05728 0.00234
|
|
34 4S -0.00041 -0.01591 0.14373 -0.20238 0.05183
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00035 0.00065 0.09748 0.11156 -0.21918
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00240 -0.00610 0.04801 0.11302 -0.22375
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00012 -0.00776 -0.00066 0.00537 -0.07024
|
|
44 8D 0 0.00089 -0.00128 0.02301 -0.01346 -0.00283
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00257 -0.00047 0.03249 -0.02276 0.00594
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00009 -0.00062 0.00033 -0.00031 -0.00652
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00038 -0.00035 0.04328 -0.13001 0.12945
|
|
62 2S 0.00380 -0.00321 -0.01097 -0.17769 0.20366
|
|
63 3S -0.00021 -0.00178 -0.00543 -0.04535 0.05064
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ -0.00011 -0.00001 0.00239 -0.01382 0.01311
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00113 -0.00121 -0.02400 -0.01415 0.02132
|
|
70 6D 0 -0.00029 0.00019 -0.00362 -0.00348 0.00524
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00038 0.00035 0.04328 0.13001 0.12945
|
|
76 2S 0.00380 0.00321 -0.01097 0.17769 0.20366
|
|
77 3S -0.00021 0.00178 -0.00543 0.04535 0.05064
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00011 -0.00001 -0.00239 -0.01382 -0.01311
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ -0.00113 -0.00121 0.02400 -0.01415 -0.02132
|
|
84 6D 0 -0.00029 -0.00019 -0.00362 0.00348 0.00524
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(PIU)--O (PIU)--O (SGU)--V (SGG)--V (PIG)--V
|
|
Eigenvalues -- -0.41055 -0.41055 0.15120 0.17122 0.17823
|
|
1 1 C 1S 0.00000 0.00000 0.05199 0.02958 0.00000
|
|
2 2S 0.00000 0.00000 -0.11304 -0.09408 0.00000
|
|
3 3S 0.00000 0.00000 -0.02483 -0.01323 0.00000
|
|
4 4S 0.00000 0.00000 6.21409 -2.13543 0.00000
|
|
5 5PX 0.21762 0.00000 0.00000 0.00000 0.17529
|
|
6 5PY 0.00000 0.21762 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.03242 -0.08511 0.00000
|
|
8 6PX 0.29014 0.00000 0.00000 0.00000 0.21266
|
|
9 6PY 0.00000 0.29014 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.63809 -0.22557 0.00000
|
|
11 7PX 0.19097 0.00000 0.00000 0.00000 0.97810
|
|
12 7PY 0.00000 0.19097 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -5.43761 -1.28943 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00177 -0.00681 0.00000
|
|
15 8D+1 -0.01693 0.00000 0.00000 0.00000 0.02366
|
|
16 8D-1 0.00000 -0.01693 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.15503 -0.11052 0.00000
|
|
20 9D+1 -0.02020 0.00000 0.00000 0.00000 -0.06840
|
|
21 9D-1 0.00000 -0.02020 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.03807 -0.01063 0.00000
|
|
25 10F+1 0.00977 0.00000 0.00000 0.00000 0.00044
|
|
26 10F-1 0.00000 0.00977 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.05199 0.02958 0.00000
|
|
32 2S 0.00000 0.00000 0.11304 -0.09408 0.00000
|
|
33 3S 0.00000 0.00000 0.02483 -0.01323 0.00000
|
|
34 4S 0.00000 0.00000 -6.21409 -2.13543 0.00000
|
|
35 5PX 0.21762 0.00000 0.00000 0.00000 -0.17529
|
|
36 5PY 0.00000 0.21762 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.03242 0.08511 0.00000
|
|
38 6PX 0.29014 0.00000 0.00000 0.00000 -0.21266
|
|
39 6PY 0.00000 0.29014 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.63809 0.22557 0.00000
|
|
41 7PX 0.19097 0.00000 0.00000 0.00000 -0.97810
|
|
42 7PY 0.00000 0.19097 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -5.43761 1.28943 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00177 -0.00681 0.00000
|
|
45 8D+1 0.01693 0.00000 0.00000 0.00000 0.02366
|
|
46 8D-1 0.00000 0.01693 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.15503 -0.11052 0.00000
|
|
50 9D+1 0.02020 0.00000 0.00000 0.00000 -0.06840
|
|
51 9D-1 0.00000 0.02020 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.03807 0.01063 0.00000
|
|
55 10F+1 0.00977 0.00000 0.00000 0.00000 -0.00044
|
|
56 10F-1 0.00000 0.00977 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00020 -0.01118 0.00000
|
|
62 2S 0.00000 0.00000 -0.40558 0.27472 0.00000
|
|
63 3S 0.00000 0.00000 -3.64494 2.42338 0.00000
|
|
64 4PX 0.00392 0.00000 0.00000 0.00000 -0.00875
|
|
65 4PY 0.00000 0.00392 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00059 -0.02237 0.00000
|
|
67 5PX 0.01218 0.00000 0.00000 0.00000 -0.07451
|
|
68 5PY 0.00000 0.01218 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 -0.19754 0.22067 0.00000
|
|
70 6D 0 0.00000 0.00000 -0.02349 0.01175 0.00000
|
|
71 6D+1 0.00046 0.00000 0.00000 0.00000 -0.01029
|
|
72 6D-1 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 -0.00020 -0.01118 0.00000
|
|
76 2S 0.00000 0.00000 0.40558 0.27472 0.00000
|
|
77 3S 0.00000 0.00000 3.64494 2.42338 0.00000
|
|
78 4PX 0.00392 0.00000 0.00000 0.00000 0.00875
|
|
79 4PY 0.00000 0.00392 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00059 0.02237 0.00000
|
|
81 5PX 0.01218 0.00000 0.00000 0.00000 0.07451
|
|
82 5PY 0.00000 0.01218 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 -0.19754 -0.22067 0.00000
|
|
84 6D 0 0.00000 0.00000 0.02349 0.01175 0.00000
|
|
85 6D+1 -0.00046 0.00000 0.00000 0.00000 -0.01029
|
|
86 6D-1 0.00000 -0.00046 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 0.17823 0.30850 0.41172 0.43393 0.43393
|
|
1 1 C 1S 0.00000 0.02183 -0.06765 0.00000 0.00000
|
|
2 2S 0.00000 -0.29414 0.27930 0.00000 0.00000
|
|
3 3S 0.00000 -0.27487 0.05888 0.00000 0.00000
|
|
4 4S 0.00000 2.70544 12.29720 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.13333 0.00000
|
|
6 5PY 0.17529 0.00000 0.00000 0.00000 -0.13333
|
|
7 5PZ 0.00000 0.05633 -0.00742 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.51764 0.00000
|
|
9 6PY 0.21266 0.00000 0.00000 0.00000 -0.51764
|
|
10 6PZ 0.00000 1.24076 -0.60399 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.69948 0.00000
|
|
12 7PY 0.97810 0.00000 0.00000 0.00000 0.69948
|
|
13 7PZ 0.00000 0.36499 -6.87298 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.02776 -0.04384 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00899 0.00000
|
|
16 8D-1 0.02366 0.00000 0.00000 0.00000 0.00899
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 1.13008 0.41390 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.09193 0.00000
|
|
21 9D-1 -0.06840 0.00000 0.00000 0.00000 0.09193
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.02982 -0.01825 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00905 0.00000
|
|
26 10F-1 0.00044 0.00000 0.00000 0.00000 0.00905
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.02183 0.06765 0.00000 0.00000
|
|
32 2S 0.00000 -0.29414 -0.27930 0.00000 0.00000
|
|
33 3S 0.00000 -0.27487 -0.05888 0.00000 0.00000
|
|
34 4S 0.00000 2.70544 -12.29720 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -0.13333 0.00000
|
|
36 5PY -0.17529 0.00000 0.00000 0.00000 -0.13333
|
|
37 5PZ 0.00000 -0.05633 -0.00742 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.51764 0.00000
|
|
39 6PY -0.21266 0.00000 0.00000 0.00000 -0.51764
|
|
40 6PZ 0.00000 -1.24076 -0.60399 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.69948 0.00000
|
|
42 7PY -0.97810 0.00000 0.00000 0.00000 0.69948
|
|
43 7PZ 0.00000 -0.36499 -6.87298 0.00000 0.00000
|
|
44 8D 0 0.00000 -0.02776 0.04384 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00899 0.00000
|
|
46 8D-1 0.02366 0.00000 0.00000 0.00000 -0.00899
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 1.13008 -0.41390 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.09193 0.00000
|
|
51 9D-1 -0.06840 0.00000 0.00000 0.00000 -0.09193
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.02982 -0.01825 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00905 0.00000
|
|
56 10F-1 -0.00044 0.00000 0.00000 0.00000 0.00905
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.04245 0.12500 0.00000 0.00000
|
|
62 2S 0.00000 -2.61588 0.66148 0.00000 0.00000
|
|
63 3S 0.00000 -0.68620 -2.69109 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00190 0.00000
|
|
65 4PY -0.00875 0.00000 0.00000 0.00000 0.00190
|
|
66 4PZ 0.00000 -0.03309 -0.00032 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 -0.02530 0.00000
|
|
68 5PY -0.07451 0.00000 0.00000 0.00000 -0.02530
|
|
69 5PZ 0.00000 -0.87349 -0.09091 0.00000 0.00000
|
|
70 6D 0 0.00000 -0.05721 -0.01916 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.00389 0.00000
|
|
72 6D-1 -0.01029 0.00000 0.00000 0.00000 -0.00389
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.04245 -0.12500 0.00000 0.00000
|
|
76 2S 0.00000 -2.61588 -0.66148 0.00000 0.00000
|
|
77 3S 0.00000 -0.68620 2.69109 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00190 0.00000
|
|
79 4PY 0.00875 0.00000 0.00000 0.00000 0.00190
|
|
80 4PZ 0.00000 0.03309 -0.00032 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 -0.02530 0.00000
|
|
82 5PY 0.07451 0.00000 0.00000 0.00000 -0.02530
|
|
83 5PZ 0.00000 0.87349 -0.09091 0.00000 0.00000
|
|
84 6D 0 0.00000 -0.05721 0.01916 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00389 0.00000
|
|
86 6D-1 -0.01029 0.00000 0.00000 0.00000 0.00389
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (DLTG)--
|
|
Eigenvalues -- 0.51075 0.57485 0.57485 0.60470 0.77307
|
|
1 1 C 1S -0.06150 0.00000 0.00000 0.04692 0.00000
|
|
2 2S 0.15301 0.00000 0.00000 -0.18949 0.00000
|
|
3 3S 0.05162 0.00000 0.00000 -0.17986 0.00000
|
|
4 4S 13.14651 0.00000 0.00000 4.65282 0.00000
|
|
5 5PX 0.00000 -0.22148 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 -0.22148 0.00000 0.00000
|
|
7 5PZ 0.09233 0.00000 0.00000 -0.19510 0.00000
|
|
8 6PX 0.00000 -0.46802 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.46802 0.00000 0.00000
|
|
10 6PZ -1.32567 0.00000 0.00000 0.69663 0.00000
|
|
11 7PX 0.00000 1.60785 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 1.60785 0.00000 0.00000
|
|
13 7PZ -11.25613 0.00000 0.00000 2.99147 0.00000
|
|
14 8D 0 0.02473 0.00000 0.00000 0.03993 0.00000
|
|
15 8D+1 0.00000 0.00821 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01369
|
|
19 9D 0 -0.08561 0.00000 0.00000 1.01857 0.00000
|
|
20 9D+1 0.00000 -0.57716 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.57716 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.59755
|
|
24 10F 0 -0.13495 0.00000 0.00000 0.05179 0.00000
|
|
25 10F+1 0.00000 0.02649 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.02649 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.01016
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.06150 0.00000 0.00000 0.04692 0.00000
|
|
32 2S -0.15301 0.00000 0.00000 -0.18949 0.00000
|
|
33 3S -0.05162 0.00000 0.00000 -0.17986 0.00000
|
|
34 4S -13.14651 0.00000 0.00000 4.65282 0.00000
|
|
35 5PX 0.00000 0.22148 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.22148 0.00000 0.00000
|
|
37 5PZ 0.09233 0.00000 0.00000 0.19510 0.00000
|
|
38 6PX 0.00000 0.46802 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.46802 0.00000 0.00000
|
|
40 6PZ -1.32567 0.00000 0.00000 -0.69663 0.00000
|
|
41 7PX 0.00000 -1.60785 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -1.60785 0.00000 0.00000
|
|
43 7PZ -11.25613 0.00000 0.00000 -2.99147 0.00000
|
|
44 8D 0 -0.02473 0.00000 0.00000 0.03993 0.00000
|
|
45 8D+1 0.00000 0.00821 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01369
|
|
49 9D 0 0.08561 0.00000 0.00000 1.01857 0.00000
|
|
50 9D+1 0.00000 -0.57716 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.57716 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.59755
|
|
54 10F 0 -0.13495 0.00000 0.00000 -0.05179 0.00000
|
|
55 10F+1 0.00000 -0.02649 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.02649 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.01016
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.02639 0.00000 0.00000 0.08697 0.00000
|
|
62 2S -2.16703 0.00000 0.00000 -2.21181 0.00000
|
|
63 3S -4.92510 0.00000 0.00000 -3.08248 0.00000
|
|
64 4PX 0.00000 0.00546 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00546 0.00000 0.00000
|
|
66 4PZ -0.05932 0.00000 0.00000 -0.01141 0.00000
|
|
67 5PX 0.00000 -0.11921 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 -0.11921 0.00000 0.00000
|
|
69 5PZ -0.70396 0.00000 0.00000 -1.19758 0.00000
|
|
70 6D 0 -0.06604 0.00000 0.00000 -0.06857 0.00000
|
|
71 6D+1 0.00000 -0.01850 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 -0.01850 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00379
|
|
75 4 H 1S -0.02639 0.00000 0.00000 0.08697 0.00000
|
|
76 2S 2.16703 0.00000 0.00000 -2.21181 0.00000
|
|
77 3S 4.92510 0.00000 0.00000 -3.08248 0.00000
|
|
78 4PX 0.00000 -0.00546 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 -0.00546 0.00000 0.00000
|
|
80 4PZ -0.05932 0.00000 0.00000 0.01141 0.00000
|
|
81 5PX 0.00000 0.11921 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.11921 0.00000 0.00000
|
|
83 5PZ -0.70396 0.00000 0.00000 1.19758 0.00000
|
|
84 6D 0 0.06604 0.00000 0.00000 -0.06857 0.00000
|
|
85 6D+1 0.00000 -0.01850 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 -0.01850 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00379
|
|
21 22 23 24 25
|
|
(DLTG)-- (SGG)--V (PIU)--V (PIU)--V (SGU)--V
|
|
Eigenvalues -- 0.77307 0.78169 0.80511 0.80511 0.95010
|
|
1 1 C 1S 0.00000 -0.02172 0.00000 0.00000 0.11413
|
|
2 2S 0.00000 0.18249 0.00000 0.00000 -0.10687
|
|
3 3S 0.00000 0.11396 0.00000 0.00000 -0.02275
|
|
4 4S 0.00000 1.58452 0.00000 0.00000 35.55153
|
|
5 5PX 0.00000 0.00000 0.00000 0.01740 0.00000
|
|
6 5PY 0.00000 0.00000 0.01740 0.00000 0.00000
|
|
7 5PZ 0.00000 0.04822 0.00000 0.00000 0.07041
|
|
8 6PX 0.00000 0.00000 0.00000 0.06432 0.00000
|
|
9 6PY 0.00000 0.00000 0.06432 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.59272 0.00000 0.00000 -1.52813
|
|
11 7PX 0.00000 0.00000 0.00000 -0.23815 0.00000
|
|
12 7PY 0.00000 0.00000 -0.23815 0.00000 0.00000
|
|
13 7PZ 0.00000 2.89025 0.00000 0.00000 -19.18300
|
|
14 8D 0 0.00000 -0.00468 0.00000 0.00000 0.01869
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00498 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00498 0.00000 0.00000
|
|
17 8D+2 -0.01369 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.47921 0.00000 0.00000 1.73705
|
|
20 9D+1 0.00000 0.00000 0.00000 0.20358 0.00000
|
|
21 9D-1 0.00000 0.00000 0.20358 0.00000 0.00000
|
|
22 9D+2 0.59755 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.01980 0.00000 0.00000 -0.05878
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.02190 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.02190 0.00000 0.00000
|
|
27 10F+2 0.01016 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.02172 0.00000 0.00000 -0.11413
|
|
32 2S 0.00000 0.18249 0.00000 0.00000 0.10687
|
|
33 3S 0.00000 0.11396 0.00000 0.00000 0.02275
|
|
34 4S 0.00000 1.58452 0.00000 0.00000 -35.55153
|
|
35 5PX 0.00000 0.00000 0.00000 0.01740 0.00000
|
|
36 5PY 0.00000 0.00000 0.01740 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.04822 0.00000 0.00000 0.07041
|
|
38 6PX 0.00000 0.00000 0.00000 0.06432 0.00000
|
|
39 6PY 0.00000 0.00000 0.06432 0.00000 0.00000
|
|
40 6PZ 0.00000 0.59272 0.00000 0.00000 -1.52813
|
|
41 7PX 0.00000 0.00000 0.00000 -0.23815 0.00000
|
|
42 7PY 0.00000 0.00000 -0.23815 0.00000 0.00000
|
|
43 7PZ 0.00000 -2.89025 0.00000 0.00000 -19.18300
|
|
44 8D 0 0.00000 -0.00468 0.00000 0.00000 -0.01869
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
46 8D-1 0.00000 0.00000 -0.00498 0.00000 0.00000
|
|
47 8D+2 -0.01369 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.47921 0.00000 0.00000 -1.73705
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.20358 0.00000
|
|
51 9D-1 0.00000 0.00000 -0.20358 0.00000 0.00000
|
|
52 9D+2 0.59755 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.01980 0.00000 0.00000 -0.05878
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.02190 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.02190 0.00000 0.00000
|
|
57 10F+2 -0.01016 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.07505 0.00000 0.00000 -0.08372
|
|
62 2S 0.00000 -0.45369 0.00000 0.00000 0.26188
|
|
63 3S 0.00000 -1.24643 0.00000 0.00000 -5.31835
|
|
64 4PX 0.00000 0.00000 0.00000 -0.04555 0.00000
|
|
65 4PY 0.00000 0.00000 -0.04555 0.00000 0.00000
|
|
66 4PZ 0.00000 -0.01776 0.00000 0.00000 -0.04018
|
|
67 5PX 0.00000 0.00000 0.00000 0.63691 0.00000
|
|
68 5PY 0.00000 0.00000 0.63691 0.00000 0.00000
|
|
69 5PZ 0.00000 0.59585 0.00000 0.00000 0.44119
|
|
70 6D 0 0.00000 0.02459 0.00000 0.00000 -0.02547
|
|
71 6D+1 0.00000 0.00000 0.00000 0.01183 0.00000
|
|
72 6D-1 0.00000 0.00000 0.01183 0.00000 0.00000
|
|
73 6D+2 -0.00379 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.07505 0.00000 0.00000 0.08372
|
|
76 2S 0.00000 -0.45369 0.00000 0.00000 -0.26188
|
|
77 3S 0.00000 -1.24643 0.00000 0.00000 5.31835
|
|
78 4PX 0.00000 0.00000 0.00000 -0.04555 0.00000
|
|
79 4PY 0.00000 0.00000 -0.04555 0.00000 0.00000
|
|
80 4PZ 0.00000 0.01776 0.00000 0.00000 -0.04018
|
|
81 5PX 0.00000 0.00000 0.00000 0.63691 0.00000
|
|
82 5PY 0.00000 0.00000 0.63691 0.00000 0.00000
|
|
83 5PZ 0.00000 -0.59585 0.00000 0.00000 0.44119
|
|
84 6D 0 0.00000 0.02459 0.00000 0.00000 0.02547
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.01183 0.00000
|
|
86 6D-1 0.00000 0.00000 -0.01183 0.00000 0.00000
|
|
87 6D+2 -0.00379 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(PIG)--V (PIG)--V (SGU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 1.07254 1.07254 1.08861 1.09720 1.09720
|
|
1 1 C 1S 0.00000 0.00000 -0.03778 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05205 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 9.42964 0.00000 0.00000
|
|
5 5PX 0.00000 0.07199 0.00000 0.00000 0.00000
|
|
6 5PY 0.07199 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.25180 0.00000 0.00000
|
|
8 6PX 0.00000 0.43746 0.00000 0.00000 0.00000
|
|
9 6PY 0.43746 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.76742 0.00000 0.00000
|
|
11 7PX 0.00000 0.95740 0.00000 0.00000 0.00000
|
|
12 7PY 0.95740 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -5.35530 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.03368 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.02644 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.02644 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03608
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.03608 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.21908 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.03966 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.03966 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.97064
|
|
23 9D-2 0.00000 0.00000 0.00000 0.97064 0.00000
|
|
24 10F 0 0.00000 0.00000 0.04284 0.00000 0.00000
|
|
25 10F+1 0.00000 0.11989 0.00000 0.00000 0.00000
|
|
26 10F-1 0.11989 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00978
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.00978 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.03778 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 -0.05205 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 -9.42964 0.00000 0.00000
|
|
35 5PX 0.00000 -0.07199 0.00000 0.00000 0.00000
|
|
36 5PY -0.07199 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.25180 0.00000 0.00000
|
|
38 6PX 0.00000 -0.43746 0.00000 0.00000 0.00000
|
|
39 6PY -0.43746 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.76742 0.00000 0.00000
|
|
41 7PX 0.00000 -0.95740 0.00000 0.00000 0.00000
|
|
42 7PY -0.95740 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -5.35530 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.03368 0.00000 0.00000
|
|
45 8D+1 0.00000 -0.02644 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.02644 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.03608
|
|
48 8D-2 0.00000 0.00000 0.00000 0.03608 0.00000
|
|
49 9D 0 0.00000 0.00000 0.21908 0.00000 0.00000
|
|
50 9D+1 0.00000 -0.03966 0.00000 0.00000 0.00000
|
|
51 9D-1 -0.03966 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.97064
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.97064 0.00000
|
|
54 10F 0 0.00000 0.00000 0.04284 0.00000 0.00000
|
|
55 10F+1 0.00000 -0.11989 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.11989 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00978
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.00978 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.03252 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 -0.04393 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 -0.98531 0.00000 0.00000
|
|
64 4PX 0.00000 -0.05486 0.00000 0.00000 0.00000
|
|
65 4PY -0.05486 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 -0.02427 0.00000 0.00000
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67 5PX 0.00000 1.05604 0.00000 0.00000 0.00000
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68 5PY 1.05604 0.00000 0.00000 0.00000 0.00000
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69 5PZ 0.00000 0.00000 1.19072 0.00000 0.00000
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70 6D 0 0.00000 0.00000 0.05820 0.00000 0.00000
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71 6D+1 0.00000 0.05029 0.00000 0.00000 0.00000
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72 6D-1 0.05029 0.00000 0.00000 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01239
|
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74 6D-2 0.00000 0.00000 0.00000 -0.01239 0.00000
|
|
75 4 H 1S 0.00000 0.00000 -0.03252 0.00000 0.00000
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|
76 2S 0.00000 0.00000 0.04393 0.00000 0.00000
|
|
77 3S 0.00000 0.00000 0.98531 0.00000 0.00000
|
|
78 4PX 0.00000 0.05486 0.00000 0.00000 0.00000
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79 4PY 0.05486 0.00000 0.00000 0.00000 0.00000
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80 4PZ 0.00000 0.00000 -0.02427 0.00000 0.00000
|
|
81 5PX 0.00000 -1.05604 0.00000 0.00000 0.00000
|
|
82 5PY -1.05604 0.00000 0.00000 0.00000 0.00000
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83 5PZ 0.00000 0.00000 1.19072 0.00000 0.00000
|
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84 6D 0 0.00000 0.00000 -0.05820 0.00000 0.00000
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85 6D+1 0.00000 0.05029 0.00000 0.00000 0.00000
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|
86 6D-1 0.05029 0.00000 0.00000 0.00000 0.00000
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87 6D+2 0.00000 0.00000 0.00000 0.00000 0.01239
|
|
88 6D-2 0.00000 0.00000 0.00000 0.01239 0.00000
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|
31 32 33 34 35
|
|
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (PIG)--V
|
|
Eigenvalues -- 1.18492 1.46439 1.46439 1.60715 1.66867
|
|
1 1 C 1S 0.08852 0.00000 0.00000 -0.01263 0.00000
|
|
2 2S -0.09384 0.00000 0.00000 0.13603 0.00000
|
|
3 3S 0.33139 0.00000 0.00000 0.08594 0.00000
|
|
4 4S -2.30772 0.00000 0.00000 -1.99448 0.00000
|
|
5 5PX 0.00000 -0.07872 0.00000 0.00000 -0.30451
|
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6 5PY 0.00000 0.00000 -0.07872 0.00000 0.00000
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|
7 5PZ 0.09106 0.00000 0.00000 0.23065 0.00000
|
|
8 6PX 0.00000 -0.68359 0.00000 0.00000 -1.18204
|
|
9 6PY 0.00000 0.00000 -0.68359 0.00000 0.00000
|
|
10 6PZ -1.96352 0.00000 0.00000 7.55733 0.00000
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|
11 7PX 0.00000 -0.12142 0.00000 0.00000 -0.83616
|
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12 7PY 0.00000 0.00000 -0.12142 0.00000 0.00000
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|
13 7PZ 0.03473 0.00000 0.00000 3.61507 0.00000
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14 8D 0 -0.00783 0.00000 0.00000 -0.05342 0.00000
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15 8D+1 0.00000 -0.03060 0.00000 0.00000 -0.06310
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16 8D-1 0.00000 0.00000 -0.03060 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 -2.70330 0.00000 0.00000 0.43826 0.00000
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|
20 9D+1 0.00000 -1.03971 0.00000 0.00000 3.02316
|
|
21 9D-1 0.00000 0.00000 -1.03971 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 -0.02235 0.00000 0.00000 0.47523 0.00000
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|
25 10F+1 0.00000 -0.06467 0.00000 0.00000 -0.05619
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|
26 10F-1 0.00000 0.00000 -0.06467 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.08852 0.00000 0.00000 0.01263 0.00000
|
|
32 2S -0.09384 0.00000 0.00000 -0.13603 0.00000
|
|
33 3S 0.33139 0.00000 0.00000 -0.08594 0.00000
|
|
34 4S -2.30772 0.00000 0.00000 1.99448 0.00000
|
|
35 5PX 0.00000 -0.07872 0.00000 0.00000 0.30451
|
|
36 5PY 0.00000 0.00000 -0.07872 0.00000 0.00000
|
|
37 5PZ -0.09106 0.00000 0.00000 0.23065 0.00000
|
|
38 6PX 0.00000 -0.68359 0.00000 0.00000 1.18204
|
|
39 6PY 0.00000 0.00000 -0.68359 0.00000 0.00000
|
|
40 6PZ 1.96352 0.00000 0.00000 7.55733 0.00000
|
|
41 7PX 0.00000 -0.12142 0.00000 0.00000 0.83616
|
|
42 7PY 0.00000 0.00000 -0.12142 0.00000 0.00000
|
|
43 7PZ -0.03473 0.00000 0.00000 3.61507 0.00000
|
|
44 8D 0 -0.00783 0.00000 0.00000 0.05342 0.00000
|
|
45 8D+1 0.00000 0.03060 0.00000 0.00000 -0.06310
|
|
46 8D-1 0.00000 0.00000 0.03060 0.00000 0.00000
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|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 9D 0 -2.70330 0.00000 0.00000 -0.43826 0.00000
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|
50 9D+1 0.00000 1.03971 0.00000 0.00000 3.02316
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|
51 9D-1 0.00000 0.00000 1.03971 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.02235 0.00000 0.00000 0.47523 0.00000
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|
55 10F+1 0.00000 -0.06467 0.00000 0.00000 0.05619
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|
56 10F-1 0.00000 0.00000 -0.06467 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S -0.12676 0.00000 0.00000 -0.01342 0.00000
|
|
62 2S 4.25680 0.00000 0.00000 6.48346 0.00000
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|
63 3S -0.00900 0.00000 0.00000 1.97497 0.00000
|
|
64 4PX 0.00000 -0.07494 0.00000 0.00000 -0.07359
|
|
65 4PY 0.00000 0.00000 -0.07494 0.00000 0.00000
|
|
66 4PZ 0.07087 0.00000 0.00000 0.07409 0.00000
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|
67 5PX 0.00000 1.15917 0.00000 0.00000 1.28885
|
|
68 5PY 0.00000 0.00000 1.15917 0.00000 0.00000
|
|
69 5PZ 1.14338 0.00000 0.00000 3.76321 0.00000
|
|
70 6D 0 0.06670 0.00000 0.00000 0.24595 0.00000
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|
71 6D+1 0.00000 0.03623 0.00000 0.00000 0.06266
|
|
72 6D-1 0.00000 0.00000 0.03623 0.00000 0.00000
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|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.12676 0.00000 0.00000 0.01342 0.00000
|
|
76 2S 4.25680 0.00000 0.00000 -6.48346 0.00000
|
|
77 3S -0.00900 0.00000 0.00000 -1.97497 0.00000
|
|
78 4PX 0.00000 -0.07494 0.00000 0.00000 0.07359
|
|
79 4PY 0.00000 0.00000 -0.07494 0.00000 0.00000
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|
80 4PZ -0.07087 0.00000 0.00000 0.07409 0.00000
|
|
81 5PX 0.00000 1.15917 0.00000 0.00000 -1.28885
|
|
82 5PY 0.00000 0.00000 1.15917 0.00000 0.00000
|
|
83 5PZ -1.14338 0.00000 0.00000 3.76321 0.00000
|
|
84 6D 0 0.06670 0.00000 0.00000 -0.24595 0.00000
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|
85 6D+1 0.00000 -0.03623 0.00000 0.00000 0.06266
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|
86 6D-1 0.00000 0.00000 -0.03623 0.00000 0.00000
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|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
|
Eigenvalues -- 1.66867 1.69666 2.03075 2.31988 2.31988
|
|
1 1 C 1S 0.00000 0.03227 -0.09708 0.00000 0.00000
|
|
2 2S 0.00000 -1.06040 0.97177 0.00000 0.00000
|
|
3 3S 0.00000 -0.31401 0.57034 0.00000 0.00000
|
|
4 4S 0.00000 -2.60016 4.39216 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 -0.83051 0.00000
|
|
6 5PY -0.30451 0.00000 0.00000 0.00000 -0.83051
|
|
7 5PZ 0.00000 -0.24822 -0.33742 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.96073 0.00000
|
|
9 6PY -1.18204 0.00000 0.00000 0.00000 0.96073
|
|
10 6PZ 0.00000 -1.54647 2.66506 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.33863 0.00000
|
|
12 7PY -0.83616 0.00000 0.00000 0.00000 -0.33863
|
|
13 7PZ 0.00000 -1.29624 -0.19647 0.00000 0.00000
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|
14 8D 0 0.00000 0.06682 -0.22169 0.00000 0.00000
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|
15 8D+1 0.00000 0.00000 0.00000 0.10166 0.00000
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|
16 8D-1 -0.06310 0.00000 0.00000 0.00000 0.10166
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 9D 0 0.00000 -1.11025 1.59421 0.00000 0.00000
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|
20 9D+1 0.00000 0.00000 0.00000 0.05066 0.00000
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|
21 9D-1 3.02316 0.00000 0.00000 0.00000 0.05066
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|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.00000 0.02634 0.49213 0.00000 0.00000
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|
25 10F+1 0.00000 0.00000 0.00000 -0.16903 0.00000
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|
26 10F-1 -0.05619 0.00000 0.00000 0.00000 -0.16903
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|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 2 C 1S 0.00000 0.03227 0.09708 0.00000 0.00000
|
|
32 2S 0.00000 -1.06040 -0.97177 0.00000 0.00000
|
|
33 3S 0.00000 -0.31401 -0.57034 0.00000 0.00000
|
|
34 4S 0.00000 -2.60016 -4.39216 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -0.83051 0.00000
|
|
36 5PY 0.30451 0.00000 0.00000 0.00000 -0.83051
|
|
37 5PZ 0.00000 0.24822 -0.33742 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.96073 0.00000
|
|
39 6PY 1.18204 0.00000 0.00000 0.00000 0.96073
|
|
40 6PZ 0.00000 1.54647 2.66506 0.00000 0.00000
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|
41 7PX 0.00000 0.00000 0.00000 -0.33863 0.00000
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|
42 7PY 0.83616 0.00000 0.00000 0.00000 -0.33863
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|
43 7PZ 0.00000 1.29624 -0.19647 0.00000 0.00000
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|
44 8D 0 0.00000 0.06682 0.22169 0.00000 0.00000
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45 8D+1 0.00000 0.00000 0.00000 -0.10166 0.00000
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|
46 8D-1 -0.06310 0.00000 0.00000 0.00000 -0.10166
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 0.00000 -1.11025 -1.59421 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 -0.05066 0.00000
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51 9D-1 3.02316 0.00000 0.00000 0.00000 -0.05066
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|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.00000 -0.02634 0.49213 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 -0.16903 0.00000
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56 10F-1 0.05619 0.00000 0.00000 0.00000 -0.16903
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.00000 0.19174 -0.30427 0.00000 0.00000
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62 2S 0.00000 2.95439 4.40274 0.00000 0.00000
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|
63 3S 0.00000 1.50709 0.31656 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.02709 0.00000
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|
65 4PY -0.07359 0.00000 0.00000 0.00000 0.02709
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66 4PZ 0.00000 -0.12226 0.17853 0.00000 0.00000
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67 5PX 0.00000 0.00000 0.00000 -0.09498 0.00000
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68 5PY 1.28885 0.00000 0.00000 0.00000 -0.09498
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69 5PZ 0.00000 2.07349 1.55935 0.00000 0.00000
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70 6D 0 0.00000 -0.00304 0.09359 0.00000 0.00000
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71 6D+1 0.00000 0.00000 0.00000 0.03293 0.00000
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|
72 6D-1 0.06266 0.00000 0.00000 0.00000 0.03293
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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75 4 H 1S 0.00000 0.19174 0.30427 0.00000 0.00000
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|
76 2S 0.00000 2.95439 -4.40274 0.00000 0.00000
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|
77 3S 0.00000 1.50709 -0.31656 0.00000 0.00000
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78 4PX 0.00000 0.00000 0.00000 0.02709 0.00000
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79 4PY 0.07359 0.00000 0.00000 0.00000 0.02709
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80 4PZ 0.00000 0.12226 0.17853 0.00000 0.00000
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81 5PX 0.00000 0.00000 0.00000 -0.09498 0.00000
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|
82 5PY -1.28885 0.00000 0.00000 0.00000 -0.09498
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|
83 5PZ 0.00000 -2.07349 1.55935 0.00000 0.00000
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|
84 6D 0 0.00000 -0.00304 -0.09359 0.00000 0.00000
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85 6D+1 0.00000 0.00000 0.00000 -0.03293 0.00000
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86 6D-1 0.06266 0.00000 0.00000 0.00000 -0.03293
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87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(SGG)--V (SGU)--V (DLTG)-- (DLTG)-- (PIG)--V
|
|
Eigenvalues -- 2.49987 2.65938 2.71630 2.71630 2.78855
|
|
1 1 C 1S 0.05020 -0.05733 0.00000 0.00000 0.00000
|
|
2 2S 0.23354 1.20247 0.00000 0.00000 0.00000
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|
3 3S 0.08663 0.99106 0.00000 0.00000 0.00000
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|
4 4S 1.66661 25.65396 0.00000 0.00000 0.00000
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|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.81320
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7 5PZ 0.41278 0.21858 0.00000 0.00000 0.00000
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|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.86305
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|
10 6PZ -0.31915 -7.01517 0.00000 0.00000 0.00000
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|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.29390
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|
13 7PZ 1.92523 -14.09843 0.00000 0.00000 0.00000
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|
14 8D 0 0.06473 -0.07435 0.00000 0.00000 0.00000
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15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.10476
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17 8D+2 0.00000 0.00000 0.00000 -0.17671 0.00000
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|
18 8D-2 0.00000 0.00000 -0.17671 0.00000 0.00000
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19 9D 0 0.08602 2.05435 0.00000 0.00000 0.00000
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|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -1.34561
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22 9D+2 0.00000 0.00000 0.00000 0.13889 0.00000
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23 9D-2 0.00000 0.00000 0.13889 0.00000 0.00000
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24 10F 0 0.46628 -0.63272 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.10316
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27 10F+2 0.00000 0.00000 0.00000 0.50934 0.00000
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|
28 10F-2 0.00000 0.00000 0.50934 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.05020 0.05733 0.00000 0.00000 0.00000
|
|
32 2S 0.23354 -1.20247 0.00000 0.00000 0.00000
|
|
33 3S 0.08663 -0.99106 0.00000 0.00000 0.00000
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|
34 4S 1.66661 -25.65396 0.00000 0.00000 0.00000
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|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.81320
|
|
37 5PZ -0.41278 0.21858 0.00000 0.00000 0.00000
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|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -1.86305
|
|
40 6PZ 0.31915 -7.01517 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.29390
|
|
43 7PZ -1.92523 -14.09843 0.00000 0.00000 0.00000
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|
44 8D 0 0.06473 0.07435 0.00000 0.00000 0.00000
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|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.10476
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47 8D+2 0.00000 0.00000 0.00000 -0.17671 0.00000
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|
48 8D-2 0.00000 0.00000 -0.17671 0.00000 0.00000
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49 9D 0 0.08602 -2.05435 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 -1.34561
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52 9D+2 0.00000 0.00000 0.00000 0.13889 0.00000
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|
53 9D-2 0.00000 0.00000 0.13889 0.00000 0.00000
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54 10F 0 -0.46628 -0.63272 0.00000 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.10316
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57 10F+2 0.00000 0.00000 0.00000 -0.50934 0.00000
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58 10F-2 0.00000 0.00000 -0.50934 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.42623 0.69243 0.00000 0.00000 0.00000
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62 2S -1.41747 -3.61105 0.00000 0.00000 0.00000
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|
63 3S -1.02299 -3.72030 0.00000 0.00000 0.00000
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64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.07313
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|
66 4PZ -0.08958 -0.25474 0.00000 0.00000 0.00000
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67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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68 5PY 0.00000 0.00000 0.00000 0.00000 -0.53363
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69 5PZ -0.22140 -1.36364 0.00000 0.00000 0.00000
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70 6D 0 0.00208 -0.27573 0.00000 0.00000 0.00000
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71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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72 6D-1 0.00000 0.00000 0.00000 0.00000 0.13733
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73 6D+2 0.00000 0.00000 0.00000 0.19247 0.00000
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|
74 6D-2 0.00000 0.00000 0.19247 0.00000 0.00000
|
|
75 4 H 1S 0.42623 -0.69243 0.00000 0.00000 0.00000
|
|
76 2S -1.41747 3.61105 0.00000 0.00000 0.00000
|
|
77 3S -1.02299 3.72030 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 -0.07313
|
|
80 4PZ 0.08958 -0.25474 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.53363
|
|
83 5PZ 0.22140 -1.36364 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00208 0.27573 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.13733
|
|
87 6D+2 0.00000 0.00000 0.00000 0.19247 0.00000
|
|
88 6D-2 0.00000 0.00000 0.19247 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(PIG)--V (PHIU)-- (PHIU)-- (PIU)--V (PIU)--V
|
|
Eigenvalues -- 2.78855 2.81878 2.81878 3.01987 3.01987
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX -0.81320 0.00000 0.00000 -0.26056 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.26056
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 1.86305 0.00000 0.00000 0.60231 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.60231
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX -0.29390 0.00000 0.00000 -0.03363 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.03363
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.10476 0.00000 0.00000 -0.68573 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.68573
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 -1.34561 0.00000 0.00000 0.83308 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.83308
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.10316 0.00000 0.00000 0.10866 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.10866
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.66173 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.66173 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.81320 0.00000 0.00000 -0.26056 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 -0.26056
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX -1.86305 0.00000 0.00000 0.60231 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.60231
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.29390 0.00000 0.00000 -0.03363 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.03363
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 -0.10476 0.00000 0.00000 0.68573 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.68573
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 -1.34561 0.00000 0.00000 -0.83308 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.83308
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.10316 0.00000 0.00000 0.10866 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.10866
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.66173 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.66173 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.07313 0.00000 0.00000 -0.19305 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 -0.19305
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX -0.53363 0.00000 0.00000 -0.38972 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 -0.38972
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.13733 0.00000 0.00000 -0.15825 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 -0.15825
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX -0.07313 0.00000 0.00000 -0.19305 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 -0.19305
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.53363 0.00000 0.00000 -0.38972 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 -0.38972
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.13733 0.00000 0.00000 0.15825 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.15825
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(SGG)--V (PIG)--V (PIG)--V (DLTG)-- (DLTG)--
|
|
Eigenvalues -- 3.14026 3.20053 3.20053 3.22172 3.22172
|
|
1 1 C 1S -0.02911 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.96694 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.06877 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.16698 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.41755 0.00000 0.00000
|
|
6 5PY 0.00000 0.41755 0.00000 0.00000 0.00000
|
|
7 5PZ 0.35887 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -2.48999 0.00000 0.00000
|
|
9 6PY 0.00000 -2.48999 0.00000 0.00000 0.00000
|
|
10 6PZ -0.38370 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.78948 0.00000 0.00000
|
|
12 7PY 0.00000 -0.78948 0.00000 0.00000 0.00000
|
|
13 7PZ -1.27089 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.58610 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.27553 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.27553 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.75532
|
|
18 8D-2 0.00000 0.00000 0.00000 0.75532 0.00000
|
|
19 9D 0 1.96513 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 2.52230 0.00000 0.00000
|
|
21 9D-1 0.00000 2.52230 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.37869
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.37869 0.00000
|
|
24 10F 0 -0.07897 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.88493 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.88493 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.04386
|
|
28 10F-2 0.00000 0.00000 0.00000 0.04386 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S -0.02911 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.96694 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -1.06877 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.16698 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.41755 0.00000 0.00000
|
|
36 5PY 0.00000 -0.41755 0.00000 0.00000 0.00000
|
|
37 5PZ -0.35887 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 2.48999 0.00000 0.00000
|
|
39 6PY 0.00000 2.48999 0.00000 0.00000 0.00000
|
|
40 6PZ 0.38370 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.78948 0.00000 0.00000
|
|
42 7PY 0.00000 0.78948 0.00000 0.00000 0.00000
|
|
43 7PZ 1.27089 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.58610 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.27553 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.27553 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.75532
|
|
48 8D-2 0.00000 0.00000 0.00000 0.75532 0.00000
|
|
49 9D 0 1.96513 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 2.52230 0.00000 0.00000
|
|
51 9D-1 0.00000 2.52230 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.37869
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.37869 0.00000
|
|
54 10F 0 0.07897 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.88493 0.00000 0.00000
|
|
56 10F-1 0.00000 0.88493 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.04386
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.04386 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.71160 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.24743 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.53111 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.30190 0.00000 0.00000
|
|
65 4PY 0.00000 0.30190 0.00000 0.00000 0.00000
|
|
66 4PZ -0.09034 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.10866 0.00000 0.00000
|
|
68 5PY 0.00000 0.10866 0.00000 0.00000 0.00000
|
|
69 5PZ 0.46334 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 -0.01120 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 -0.10611 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.10611 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.26566
|
|
74 6D-2 0.00000 0.00000 0.00000 0.26566 0.00000
|
|
75 4 H 1S -0.71160 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.24743 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.53111 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 -0.30190 0.00000 0.00000
|
|
79 4PY 0.00000 -0.30190 0.00000 0.00000 0.00000
|
|
80 4PZ 0.09034 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 -0.10866 0.00000 0.00000
|
|
82 5PY 0.00000 -0.10866 0.00000 0.00000 0.00000
|
|
83 5PZ -0.46334 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 -0.01120 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 -0.10611 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.10611 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.26566
|
|
88 6D-2 0.00000 0.00000 0.00000 0.26566 0.00000
|
|
56 57 58 59 60
|
|
(PHIG)-- (PHIG)-- (SGG)--V (SGU)--V (DLTU)--
|
|
Eigenvalues -- 3.24153 3.24153 3.27567 3.28373 3.29696
|
|
1 1 C 1S 0.00000 0.00000 -0.02912 0.02021 0.00000
|
|
2 2S 0.00000 0.00000 -0.39817 -0.32019 0.00000
|
|
3 3S 0.00000 0.00000 0.06381 -0.28326 0.00000
|
|
4 4S 0.00000 0.00000 -0.40053 -1.95107 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.28410 -0.92138 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.62299 8.65763 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.29372 1.97772 0.00000
|
|
14 8D 0 0.00000 0.00000 0.46597 -0.07634 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.41386
|
|
19 9D 0 0.00000 0.00000 -0.45093 0.37271 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.65931
|
|
24 10F 0 0.00000 0.00000 0.09428 0.30379 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.50888
|
|
29 10F+3 0.76331 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.76331 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.02912 -0.02021 0.00000
|
|
32 2S 0.00000 0.00000 -0.39817 0.32019 0.00000
|
|
33 3S 0.00000 0.00000 0.06381 0.28326 0.00000
|
|
34 4S 0.00000 0.00000 -0.40053 1.95107 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.28410 -0.92138 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.62299 8.65763 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.29372 1.97772 0.00000
|
|
44 8D 0 0.00000 0.00000 0.46597 0.07634 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.41386
|
|
49 9D 0 0.00000 0.00000 -0.45093 -0.37271 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.65931
|
|
54 10F 0 0.00000 0.00000 -0.09428 0.30379 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.50888
|
|
59 10F+3 -0.76331 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.76331 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 -0.62152 0.40138 0.00000
|
|
62 2S 0.00000 0.00000 1.53893 5.45282 0.00000
|
|
63 3S 0.00000 0.00000 -0.12783 0.86075 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.36531 0.02292 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.09219 3.03782 0.00000
|
|
70 6D 0 0.00000 0.00000 -0.12591 0.39846 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.41315
|
|
75 4 H 1S 0.00000 0.00000 -0.62152 -0.40138 0.00000
|
|
76 2S 0.00000 0.00000 1.53893 -5.45282 0.00000
|
|
77 3S 0.00000 0.00000 -0.12783 -0.86075 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 -0.36531 0.02292 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 -0.09219 3.03782 0.00000
|
|
84 6D 0 0.00000 0.00000 -0.12591 -0.39846 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.41315
|
|
61 62 63 64 65
|
|
(DLTU)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
|
|
Eigenvalues -- 3.29696 3.47431 3.47431 3.48062 3.48062
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.27363 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.27363 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 -0.15162 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.15162 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 -0.10049 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 -0.10049 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.03517 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.03517 0.00000 0.00000
|
|
17 8D+2 -0.41386 0.00000 0.00000 0.00000 0.72352
|
|
18 8D-2 0.00000 0.00000 0.00000 0.72352 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -0.10275 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.10275 0.00000 0.00000
|
|
22 9D+2 0.65931 0.00000 0.00000 0.00000 -0.27731
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.27731 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 -0.50915 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 -0.50915 0.00000 0.00000
|
|
27 10F+2 -0.50888 0.00000 0.00000 0.00000 -0.10716
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.10716 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.27363 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.27363 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 -0.15162 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 -0.15162 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 -0.10049 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 -0.10049 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.03517 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.03517 0.00000 0.00000
|
|
47 8D+2 0.41386 0.00000 0.00000 0.00000 -0.72352
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.72352 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.10275 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.10275 0.00000 0.00000
|
|
52 9D+2 -0.65931 0.00000 0.00000 0.00000 0.27731
|
|
53 9D-2 0.00000 0.00000 0.00000 0.27731 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 -0.50915 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 -0.50915 0.00000 0.00000
|
|
57 10F+2 -0.50888 0.00000 0.00000 0.00000 -0.10716
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.10716 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 -0.47015 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 -0.47015 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.53802 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.53802 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 -0.08030 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 -0.08030 0.00000 0.00000
|
|
73 6D+2 0.41315 0.00000 0.00000 0.00000 0.35215
|
|
74 6D-2 0.00000 0.00000 0.00000 0.35215 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 -0.47015 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 -0.47015 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.53802 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.53802 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.08030 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.08030 0.00000 0.00000
|
|
87 6D+2 -0.41315 0.00000 0.00000 0.00000 -0.35215
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.35215 0.00000
|
|
66 67 68 69 70
|
|
(SGU)--V (DLTG)-- (DLTG)-- (PIG)--V (PIG)--V
|
|
Eigenvalues -- 3.89936 3.91453 3.91453 4.14874 4.14874
|
|
1 1 C 1S -0.05320 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.17210 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.22412 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 4.17645 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.22042
|
|
6 5PY 0.00000 0.00000 0.00000 0.22042 0.00000
|
|
7 5PZ 0.24385 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.22740
|
|
9 6PY 0.00000 0.00000 0.00000 -0.22740 0.00000
|
|
10 6PZ -2.82325 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02296
|
|
12 7PY 0.00000 0.00000 0.00000 -0.02296 0.00000
|
|
13 7PZ -2.60952 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.55755 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.53536
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.53536 0.00000
|
|
17 8D+2 0.00000 -0.28870 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.28870 0.00000 0.00000
|
|
19 9D 0 -0.38669 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 1.32446
|
|
21 9D-1 0.00000 0.00000 0.00000 1.32446 0.00000
|
|
22 9D+2 0.00000 -0.03331 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.03331 0.00000 0.00000
|
|
24 10F 0 0.12558 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.34910
|
|
26 10F-1 0.00000 0.00000 0.00000 0.34910 0.00000
|
|
27 10F+2 0.00000 -0.38851 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 -0.38851 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.05320 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.17210 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.22412 0.00000 0.00000 0.00000 0.00000
|
|
34 4S -4.17645 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.22042
|
|
36 5PY 0.00000 0.00000 0.00000 -0.22042 0.00000
|
|
37 5PZ 0.24385 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.22740
|
|
39 6PY 0.00000 0.00000 0.00000 0.22740 0.00000
|
|
40 6PZ -2.82325 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02296
|
|
42 7PY 0.00000 0.00000 0.00000 0.02296 0.00000
|
|
43 7PZ -2.60952 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 -0.55755 0.00000 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.53536
|
|
46 8D-1 0.00000 0.00000 0.00000 -0.53536 0.00000
|
|
47 8D+2 0.00000 -0.28870 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 -0.28870 0.00000 0.00000
|
|
49 9D 0 0.38669 0.00000 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 1.32446
|
|
51 9D-1 0.00000 0.00000 0.00000 1.32446 0.00000
|
|
52 9D+2 0.00000 -0.03331 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 -0.03331 0.00000 0.00000
|
|
54 10F 0 0.12558 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.34910
|
|
56 10F-1 0.00000 0.00000 0.00000 -0.34910 0.00000
|
|
57 10F+2 0.00000 0.38851 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.38851 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.26196 0.00000 0.00000 0.00000 0.00000
|
|
62 2S -2.17799 0.00000 0.00000 0.00000 0.00000
|
|
63 3S -0.48789 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.61189
|
|
65 4PY 0.00000 0.00000 0.00000 -0.61189 0.00000
|
|
66 4PZ -0.61497 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 1.17239
|
|
68 5PY 0.00000 0.00000 0.00000 1.17239 0.00000
|
|
69 5PZ -0.26150 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.20814 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.53981
|
|
72 6D-1 0.00000 0.00000 0.00000 0.53981 0.00000
|
|
73 6D+2 0.00000 0.68384 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.68384 0.00000 0.00000
|
|
75 4 H 1S -0.26196 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 2.17799 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.48789 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.61189
|
|
79 4PY 0.00000 0.00000 0.00000 0.61189 0.00000
|
|
80 4PZ -0.61497 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 -1.17239
|
|
82 5PY 0.00000 0.00000 0.00000 -1.17239 0.00000
|
|
83 5PZ -0.26150 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 -0.20814 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.53981
|
|
86 6D-1 0.00000 0.00000 0.00000 0.53981 0.00000
|
|
87 6D+2 0.00000 0.68384 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.68384 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
|
|
Eigenvalues -- 4.29233 4.29233 4.52555 4.52555 4.52819
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04721
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -1.22494
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.00332
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.05742
|
|
5 5PX -0.04457 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.04457 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.42187
|
|
8 6PX -0.52758 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.52758 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -1.63683
|
|
11 7PX -0.04904 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.04904 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.86990
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.09220
|
|
15 8D+1 0.00753 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00753 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.21379 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.21379 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.17726
|
|
20 9D+1 -0.53051 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.53051 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.11804 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.11804 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.35765
|
|
25 10F+1 0.07317 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.07317 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.99076 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.99076 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04721
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 -1.22494
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 -1.00332
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 -1.05742
|
|
35 5PX -0.04457 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.04457 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.42187
|
|
38 6PX -0.52758 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.52758 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.63683
|
|
41 7PX -0.04904 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -0.04904 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.86990
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.09220
|
|
45 8D+1 -0.00753 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00753 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.21379 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.21379 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.17726
|
|
50 9D+1 0.53051 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.53051 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.11804 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.11804 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.35765
|
|
55 10F+1 0.07317 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.07317 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.99076 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.99076 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.24248
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 2.07823
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.81043
|
|
64 4PX -0.63891 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 -0.63891 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.54298
|
|
67 5PX 0.90610 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.90610 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 1.71133
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.63109
|
|
71 6D+1 0.65833 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.65833 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.56874 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.56874 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.24248
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 2.07823
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.81043
|
|
78 4PX -0.63891 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 -0.63891 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.54298
|
|
81 5PX 0.90610 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.90610 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 -1.71133
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.63109
|
|
85 6D+1 -0.65833 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.65833 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 -0.56874 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.56874 0.00000
|
|
76 77 78 79 80
|
|
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (PIU)--V
|
|
Eigenvalues -- 4.82624 4.92234 4.92234 5.21539 5.83638
|
|
1 1 C 1S 0.08677 0.00000 0.00000 -0.34485 0.00000
|
|
2 2S 0.09251 0.00000 0.00000 -0.03189 0.00000
|
|
3 3S -0.21502 0.00000 0.00000 1.52926 0.00000
|
|
4 4S -0.29953 0.00000 0.00000 -0.40397 0.00000
|
|
5 5PX 0.00000 0.13669 0.00000 0.00000 -0.27607
|
|
6 5PY 0.00000 0.00000 0.13669 0.00000 0.00000
|
|
7 5PZ 0.39793 0.00000 0.00000 0.45247 0.00000
|
|
8 6PX 0.00000 -0.11934 0.00000 0.00000 0.62865
|
|
9 6PY 0.00000 0.00000 -0.11934 0.00000 0.00000
|
|
10 6PZ 6.78907 0.00000 0.00000 0.04492 0.00000
|
|
11 7PX 0.00000 -0.11077 0.00000 0.00000 -0.00173
|
|
12 7PY 0.00000 0.00000 -0.11077 0.00000 0.00000
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13 7PZ 1.53957 0.00000 0.00000 0.21348 0.00000
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14 8D 0 -0.66715 0.00000 0.00000 0.56864 0.00000
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15 8D+1 0.00000 0.66790 0.00000 0.00000 0.73383
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16 8D-1 0.00000 0.00000 0.66790 0.00000 0.00000
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17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 0.54301 0.00000 0.00000 -1.05753 0.00000
|
|
20 9D+1 0.00000 0.78948 0.00000 0.00000 0.24425
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21 9D-1 0.00000 0.00000 0.78948 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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24 10F 0 0.77558 0.00000 0.00000 0.14869 0.00000
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25 10F+1 0.00000 0.18526 0.00000 0.00000 0.92384
|
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26 10F-1 0.00000 0.00000 0.18526 0.00000 0.00000
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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31 2 C 1S -0.08677 0.00000 0.00000 -0.34485 0.00000
|
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32 2S -0.09251 0.00000 0.00000 -0.03189 0.00000
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33 3S 0.21502 0.00000 0.00000 1.52926 0.00000
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34 4S 0.29953 0.00000 0.00000 -0.40397 0.00000
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35 5PX 0.00000 -0.13669 0.00000 0.00000 -0.27607
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36 5PY 0.00000 0.00000 -0.13669 0.00000 0.00000
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37 5PZ 0.39793 0.00000 0.00000 -0.45247 0.00000
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38 6PX 0.00000 0.11934 0.00000 0.00000 0.62865
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39 6PY 0.00000 0.00000 0.11934 0.00000 0.00000
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40 6PZ 6.78907 0.00000 0.00000 -0.04492 0.00000
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41 7PX 0.00000 0.11077 0.00000 0.00000 -0.00173
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42 7PY 0.00000 0.00000 0.11077 0.00000 0.00000
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43 7PZ 1.53957 0.00000 0.00000 -0.21348 0.00000
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44 8D 0 0.66715 0.00000 0.00000 0.56864 0.00000
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45 8D+1 0.00000 0.66790 0.00000 0.00000 -0.73383
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46 8D-1 0.00000 0.00000 0.66790 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 9D 0 -0.54301 0.00000 0.00000 -1.05753 0.00000
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50 9D+1 0.00000 0.78948 0.00000 0.00000 -0.24425
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51 9D-1 0.00000 0.00000 0.78948 0.00000 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 10F 0 0.77558 0.00000 0.00000 -0.14869 0.00000
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55 10F+1 0.00000 -0.18526 0.00000 0.00000 0.92384
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56 10F-1 0.00000 0.00000 -0.18526 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.09596 0.00000 0.00000 0.13027 0.00000
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|
62 2S 5.34864 0.00000 0.00000 0.09429 0.00000
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63 3S 0.82762 0.00000 0.00000 0.00308 0.00000
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64 4PX 0.00000 0.18326 0.00000 0.00000 -0.54537
|
|
65 4PY 0.00000 0.00000 0.18326 0.00000 0.00000
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66 4PZ 0.19152 0.00000 0.00000 -0.55380 0.00000
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67 5PX 0.00000 0.61221 0.00000 0.00000 -0.49904
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68 5PY 0.00000 0.00000 0.61221 0.00000 0.00000
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69 5PZ 2.91518 0.00000 0.00000 -0.17671 0.00000
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70 6D 0 0.95304 0.00000 0.00000 -0.82712 0.00000
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71 6D+1 0.00000 0.87889 0.00000 0.00000 -0.92077
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72 6D-1 0.00000 0.00000 0.87889 0.00000 0.00000
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 4 H 1S -0.09596 0.00000 0.00000 0.13027 0.00000
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76 2S -5.34864 0.00000 0.00000 0.09429 0.00000
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|
77 3S -0.82762 0.00000 0.00000 0.00308 0.00000
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78 4PX 0.00000 -0.18326 0.00000 0.00000 -0.54537
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79 4PY 0.00000 0.00000 -0.18326 0.00000 0.00000
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80 4PZ 0.19152 0.00000 0.00000 0.55380 0.00000
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|
81 5PX 0.00000 -0.61221 0.00000 0.00000 -0.49904
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|
82 5PY 0.00000 0.00000 -0.61221 0.00000 0.00000
|
|
83 5PZ 2.91518 0.00000 0.00000 0.17671 0.00000
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|
84 6D 0 -0.95304 0.00000 0.00000 -0.82712 0.00000
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85 6D+1 0.00000 0.87889 0.00000 0.00000 0.92077
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86 6D-1 0.00000 0.00000 0.87889 0.00000 0.00000
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87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 82 83 84 85
|
|
(PIU)--V (SGU)--V (PIG)--V (PIG)--V (SGU)--V
|
|
Eigenvalues -- 5.83638 6.16398 6.32728 6.32728 6.39818
|
|
1 1 C 1S 0.00000 0.22547 0.00000 0.00000 0.11354
|
|
2 2S 0.00000 -0.81001 0.00000 0.00000 0.38093
|
|
3 3S 0.00000 -1.58590 0.00000 0.00000 0.50418
|
|
4 4S 0.00000 2.37035 0.00000 0.00000 11.92015
|
|
5 5PX 0.00000 0.00000 -0.20131 0.00000 0.00000
|
|
6 5PY -0.27607 0.00000 0.00000 -0.20131 0.00000
|
|
7 5PZ 0.00000 -0.06058 0.00000 0.00000 -0.00607
|
|
8 6PX 0.00000 0.00000 3.49708 0.00000 0.00000
|
|
9 6PY 0.62865 0.00000 0.00000 3.49708 0.00000
|
|
10 6PZ 0.00000 4.28250 0.00000 0.00000 -8.25176
|
|
11 7PX 0.00000 0.00000 0.12997 0.00000 0.00000
|
|
12 7PY -0.00173 0.00000 0.00000 0.12997 0.00000
|
|
13 7PZ 0.00000 -1.11036 0.00000 0.00000 -6.89783
|
|
14 8D 0 0.00000 -1.16898 0.00000 0.00000 -0.71882
|
|
15 8D+1 0.00000 0.00000 -0.82731 0.00000 0.00000
|
|
16 8D-1 0.73383 0.00000 0.00000 -0.82731 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 9D 0 0.00000 0.67455 0.00000 0.00000 0.64115
|
|
20 9D+1 0.00000 0.00000 -1.91692 0.00000 0.00000
|
|
21 9D-1 0.24425 0.00000 0.00000 -1.91692 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 10F 0 0.00000 1.38123 0.00000 0.00000 -1.25469
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|
25 10F+1 0.00000 0.00000 2.19111 0.00000 0.00000
|
|
26 10F-1 0.92384 0.00000 0.00000 2.19111 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.22547 0.00000 0.00000 -0.11354
|
|
32 2S 0.00000 0.81001 0.00000 0.00000 -0.38093
|
|
33 3S 0.00000 1.58590 0.00000 0.00000 -0.50418
|
|
34 4S 0.00000 -2.37035 0.00000 0.00000 -11.92015
|
|
35 5PX 0.00000 0.00000 0.20131 0.00000 0.00000
|
|
36 5PY -0.27607 0.00000 0.00000 0.20131 0.00000
|
|
37 5PZ 0.00000 -0.06058 0.00000 0.00000 -0.00607
|
|
38 6PX 0.00000 0.00000 -3.49708 0.00000 0.00000
|
|
39 6PY 0.62865 0.00000 0.00000 -3.49708 0.00000
|
|
40 6PZ 0.00000 4.28250 0.00000 0.00000 -8.25176
|
|
41 7PX 0.00000 0.00000 -0.12997 0.00000 0.00000
|
|
42 7PY -0.00173 0.00000 0.00000 -0.12997 0.00000
|
|
43 7PZ 0.00000 -1.11036 0.00000 0.00000 -6.89783
|
|
44 8D 0 0.00000 1.16898 0.00000 0.00000 0.71882
|
|
45 8D+1 0.00000 0.00000 -0.82731 0.00000 0.00000
|
|
46 8D-1 -0.73383 0.00000 0.00000 -0.82731 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.67455 0.00000 0.00000 -0.64115
|
|
50 9D+1 0.00000 0.00000 -1.91692 0.00000 0.00000
|
|
51 9D-1 -0.24425 0.00000 0.00000 -1.91692 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 1.38123 0.00000 0.00000 -1.25469
|
|
55 10F+1 0.00000 0.00000 -2.19111 0.00000 0.00000
|
|
56 10F-1 0.92384 0.00000 0.00000 -2.19111 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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61 3 H 1S 0.00000 1.08664 0.00000 0.00000 -0.79345
|
|
62 2S 0.00000 1.62657 0.00000 0.00000 -4.77328
|
|
63 3S 0.00000 -0.40668 0.00000 0.00000 -1.82282
|
|
64 4PX 0.00000 0.00000 0.87696 0.00000 0.00000
|
|
65 4PY -0.54537 0.00000 0.00000 0.87696 0.00000
|
|
66 4PZ 0.00000 0.32092 0.00000 0.00000 -1.39125
|
|
67 5PX 0.00000 0.00000 -0.09484 0.00000 0.00000
|
|
68 5PY -0.49904 0.00000 0.00000 -0.09484 0.00000
|
|
69 5PZ 0.00000 0.33854 0.00000 0.00000 -2.02436
|
|
70 6D 0 0.00000 -0.56001 0.00000 0.00000 -0.73899
|
|
71 6D+1 0.00000 0.00000 0.74070 0.00000 0.00000
|
|
72 6D-1 -0.92077 0.00000 0.00000 0.74070 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -1.08664 0.00000 0.00000 0.79345
|
|
76 2S 0.00000 -1.62657 0.00000 0.00000 4.77328
|
|
77 3S 0.00000 0.40668 0.00000 0.00000 1.82282
|
|
78 4PX 0.00000 0.00000 -0.87696 0.00000 0.00000
|
|
79 4PY -0.54537 0.00000 0.00000 -0.87696 0.00000
|
|
80 4PZ 0.00000 0.32092 0.00000 0.00000 -1.39125
|
|
81 5PX 0.00000 0.00000 0.09484 0.00000 0.00000
|
|
82 5PY -0.49904 0.00000 0.00000 0.09484 0.00000
|
|
83 5PZ 0.00000 0.33854 0.00000 0.00000 -2.02436
|
|
84 6D 0 0.00000 0.56001 0.00000 0.00000 0.73899
|
|
85 6D+1 0.00000 0.00000 0.74070 0.00000 0.00000
|
|
86 6D-1 0.92077 0.00000 0.00000 0.74070 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
(SGG)--V (SGG)--V (SGU)--V
|
|
Eigenvalues -- 6.88312 9.57564 16.91461
|
|
1 1 C 1S -0.44671 -1.19802 1.94948
|
|
2 2S -0.73317 -6.29968 10.54774
|
|
3 3S 1.83047 0.46422 -0.98545
|
|
4 4S -1.31770 -2.58838 17.11098
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000
|
|
7 5PZ -1.11295 0.73425 0.16394
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000
|
|
10 6PZ 0.90395 -6.04867 -9.81568
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000
|
|
13 7PZ -0.60747 -1.92494 -7.54422
|
|
14 8D 0 0.28735 -1.01064 1.17532
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 -1.10850 -1.36013 3.66872
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000
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|
22 9D+2 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 1.19213 -1.24763 -1.06182
|
|
25 10F+1 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000
|
|
31 2 C 1S -0.44671 -1.19802 -1.94948
|
|
32 2S -0.73317 -6.29968 -10.54774
|
|
33 3S 1.83047 0.46422 0.98545
|
|
34 4S -1.31770 -2.58838 -17.11098
|
|
35 5PX 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000
|
|
37 5PZ 1.11295 -0.73425 0.16394
|
|
38 6PX 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000
|
|
40 6PZ -0.90395 6.04867 -9.81568
|
|
41 7PX 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000
|
|
43 7PZ 0.60747 1.92494 -7.54422
|
|
44 8D 0 0.28735 -1.01064 -1.17532
|
|
45 8D+1 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 -1.10850 -1.36013 -3.66872
|
|
50 9D+1 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 -1.19213 1.24763 -1.06182
|
|
55 10F+1 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.95943 0.44857 -0.40940
|
|
62 2S 1.49606 8.19422 0.74258
|
|
63 3S 0.60909 1.17558 -1.60146
|
|
64 4PX 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000
|
|
66 4PZ -0.70755 1.02878 -0.21668
|
|
67 5PX 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000
|
|
69 5PZ 0.87026 4.05215 0.23289
|
|
70 6D 0 0.15166 1.02938 0.21373
|
|
71 6D+1 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.95943 0.44857 0.40940
|
|
76 2S 1.49606 8.19422 -0.74258
|
|
77 3S 0.60909 1.17558 1.60146
|
|
78 4PX 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000
|
|
80 4PZ 0.70755 -1.02878 -0.21668
|
|
81 5PX 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000
|
|
83 5PZ -0.87026 -4.05215 0.23289
|
|
84 6D 0 0.15166 1.02938 -0.21373
|
|
85 6D+1 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99268
|
|
2 2S -0.09095 0.19858
|
|
3 3S 0.02358 0.04242 0.01101
|
|
4 4S -0.03251 0.10493 0.02323 0.06456
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04736
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00438 -0.00383 -0.00057 0.01994 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06314
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01022 0.01463 0.00305 0.02747 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04156
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00615 0.00259 0.00030 0.00470 0.00000
|
|
14 8D 0 -0.00350 0.01178 0.00260 0.00590 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00369
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 9D 0 -0.00892 0.01776 0.00375 0.00959 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00440
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00043 -0.00011 -0.00005 0.00022 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.01416 -0.03289 -0.00607 -0.01413 0.00000
|
|
32 2S -0.03289 0.06612 0.01323 0.00094 0.00000
|
|
33 3S -0.00607 0.01323 0.00269 -0.00090 0.00000
|
|
34 4S -0.01413 0.00094 -0.00090 -0.01787 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04736
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02575 0.06124 0.01339 0.02524 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06314
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02079 0.04359 0.00954 0.01808 0.00000
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47 8D+2 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00162
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
51 9D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
56 10F-1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00513 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00489 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00116 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
65 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00047 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
68 5PY 0.00021 0.00000 0.00000 0.00000 0.00000
|
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69 5PZ 0.00000 0.00000 0.00000 -0.00033 0.00000
|
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70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
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73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00078 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 -0.00320 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 -0.00091 0.00000
|
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78 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
79 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
82 5PY 0.00021 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00098 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 9D-1 0.00041
|
|
52 9D+2 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00004
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
56 10F-1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
65 4PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
68 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
79 4PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
82 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00010
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03553
|
|
62 2S 0.04899 0.07320
|
|
63 3S 0.01222 0.01844 0.00465
|
|
64 4PX 0.00000 0.00000 0.00000 0.00002
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
66 4PZ 0.00360 0.00510 0.00128 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
69 5PZ 0.00356 0.00713 0.00185 0.00000 0.00000
|
|
70 6D 0 0.00097 0.00172 0.00044 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00173 0.00279 0.00042 0.00000 0.00000
|
|
76 2S 0.00279 0.01003 0.00231 0.00000 0.00000
|
|
77 3S 0.00042 0.00231 0.00053 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
80 4PZ 0.00000 -0.00019 -0.00002 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
83 5PZ 0.00012 -0.00209 -0.00057 0.00000 0.00000
|
|
84 6D 0 0.00007 0.00049 0.00013 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00037
|
|
67 5PX 0.00000 0.00015
|
|
68 5PY 0.00000 0.00000 0.00015
|
|
69 5PZ 0.00042 0.00000 0.00000 0.00123
|
|
70 6D 0 0.00011 0.00000 0.00000 0.00025 0.00005
|
|
71 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00007
|
|
76 2S 0.00019 0.00000 0.00000 0.00209 0.00049
|
|
77 3S 0.00002 0.00000 0.00000 0.00057 0.00013
|
|
78 4PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
80 4PZ 0.00001 0.00000 0.00000 -0.00003 -0.00001
|
|
81 5PX 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
83 5PZ -0.00003 0.00000 0.00000 -0.00083 -0.00015
|
|
84 6D 0 0.00001 0.00000 0.00000 0.00015 0.00003
|
|
85 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.03553
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.04899
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.01222
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00360
|
|
81 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00356
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00097
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.07320
|
|
77 3S 0.01844 0.00465
|
|
78 4PX 0.00000 0.00000 0.00002
|
|
79 4PY 0.00000 0.00000 0.00000 0.00002
|
|
80 4PZ -0.00510 -0.00128 0.00000 0.00000 0.00037
|
|
81 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
83 5PZ -0.00713 -0.00185 0.00000 0.00000 0.00042
|
|
84 6D 0 0.00172 0.00044 0.00000 0.00000 -0.00011
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00015
|
|
82 5PY 0.00000 0.00015
|
|
83 5PZ 0.00000 0.00000 0.00123
|
|
84 6D 0 0.00000 0.00000 -0.00025 0.00005
|
|
85 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.99268
|
|
2 2S -0.09095 0.19858
|
|
3 3S 0.02358 0.04242 0.01101
|
|
4 4S -0.03251 0.10493 0.02323 0.06456
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04736
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00438 -0.00383 -0.00057 0.01994 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06314
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01022 0.01463 0.00305 0.02747 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04156
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.00615 0.00259 0.00030 0.00470 0.00000
|
|
14 8D 0 -0.00350 0.01178 0.00260 0.00590 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00369
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00892 0.01776 0.00375 0.00959 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00440
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00043 -0.00011 -0.00005 0.00022 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.01416 -0.03289 -0.00607 -0.01413 0.00000
|
|
32 2S -0.03289 0.06612 0.01323 0.00094 0.00000
|
|
33 3S -0.00607 0.01323 0.00269 -0.00090 0.00000
|
|
34 4S -0.01413 0.00094 -0.00090 -0.01787 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04736
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.02575 0.06124 0.01339 0.02524 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06314
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.02079 0.04359 0.00954 0.01808 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04156
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00567 0.00025 -0.00014 -0.00277 0.00000
|
|
44 8D 0 -0.00259 0.00487 0.00098 0.00042 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00369
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00502 0.00605 0.00112 0.00037 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00440
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00037 -0.00004 -0.00002 -0.00036 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00213
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00570 -0.01601 -0.00381 -0.01339 0.00000
|
|
62 2S 0.01924 -0.04702 -0.01052 -0.02703 0.00000
|
|
63 3S 0.00385 -0.01296 -0.00296 -0.00736 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00087 -0.00251 -0.00058 -0.00177 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00265
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00511 -0.01209 -0.00261 -0.00523 0.00000
|
|
70 6D 0 0.00083 -0.00214 -0.00047 -0.00095 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.01977 0.05089 0.01110 0.03925 0.00000
|
|
76 2S -0.01178 0.04439 0.01002 0.04499 0.00000
|
|
77 3S -0.00273 0.01036 0.00234 0.01105 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00085
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00187 -0.00460 -0.00100 -0.00382 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00265
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ -0.00396 0.00481 0.00092 -0.00054 0.00000
|
|
84 6D 0 -0.00012 -0.00035 -0.00008 0.00045 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 -0.00079 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 -0.00032 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
65 4PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
68 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00087 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
79 4PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
82 5PY 0.00025 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00010
|
|
57 10F+2 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03553
|
|
62 2S 0.04899 0.07320
|
|
63 3S 0.01222 0.01844 0.00465
|
|
64 4PX 0.00000 0.00000 0.00000 0.00002
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
66 4PZ 0.00360 0.00510 0.00128 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
69 5PZ 0.00356 0.00713 0.00185 0.00000 0.00000
|
|
70 6D 0 0.00097 0.00172 0.00044 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00173 0.00279 0.00042 0.00000 0.00000
|
|
76 2S 0.00279 0.01003 0.00231 0.00000 0.00000
|
|
77 3S 0.00042 0.00231 0.00053 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
80 4PZ 0.00000 -0.00019 -0.00002 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
83 5PZ 0.00012 -0.00209 -0.00057 0.00000 0.00000
|
|
84 6D 0 0.00007 0.00049 0.00013 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00037
|
|
67 5PX 0.00000 0.00015
|
|
68 5PY 0.00000 0.00000 0.00015
|
|
69 5PZ 0.00042 0.00000 0.00000 0.00123
|
|
70 6D 0 0.00011 0.00000 0.00000 0.00025 0.00005
|
|
71 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00012 0.00007
|
|
76 2S 0.00019 0.00000 0.00000 0.00209 0.00049
|
|
77 3S 0.00002 0.00000 0.00000 0.00057 0.00013
|
|
78 4PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
80 4PZ 0.00001 0.00000 0.00000 -0.00003 -0.00001
|
|
81 5PX 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
83 5PZ -0.00003 0.00000 0.00000 -0.00083 -0.00015
|
|
84 6D 0 0.00001 0.00000 0.00000 0.00015 0.00003
|
|
85 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.03553
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.04899
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.01222
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00360
|
|
81 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00356
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00097
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.07320
|
|
77 3S 0.01844 0.00465
|
|
78 4PX 0.00000 0.00000 0.00002
|
|
79 4PY 0.00000 0.00000 0.00000 0.00002
|
|
80 4PZ -0.00510 -0.00128 0.00000 0.00000 0.00037
|
|
81 5PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
83 5PZ -0.00713 -0.00185 0.00000 0.00000 0.00042
|
|
84 6D 0 0.00172 0.00044 0.00000 0.00000 -0.00011
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00015
|
|
82 5PY 0.00000 0.00015
|
|
83 5PZ 0.00000 0.00000 0.00123
|
|
84 6D 0 0.00000 0.00000 -0.00025 0.00005
|
|
85 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.98535
|
|
2 2S -0.01880 0.39715
|
|
3 3S 0.02438 0.06490 0.02202
|
|
4 4S -0.00959 0.17521 0.02489 0.12911
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.09472
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07723
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01845
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00373 -0.00012 -0.00219 0.00000
|
|
32 2S -0.00373 0.05481 0.00634 0.00097 0.00000
|
|
33 3S -0.00012 0.00634 0.00053 -0.00054 0.00000
|
|
34 4S -0.00219 0.00097 -0.00054 -0.02570 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00310
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00071 0.02408 0.00341 0.00532 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01697
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00542 0.04535 0.00825 0.01257 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01047
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00134 0.00030 -0.00012 -0.00327 0.00000
|
|
44 8D 0 -0.00025 0.00150 0.00041 0.00003 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00198 0.00506 0.00113 0.00012 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00260
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00012 -0.00001 -0.00001 -0.00001 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00123
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.00015 0.00000 -0.00137 0.00000
|
|
62 2S 0.00004 -0.00432 -0.00022 -0.00859 0.00000
|
|
63 3S 0.00015 -0.00469 -0.00052 -0.00515 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 -0.00004 0.00000 -0.00014 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00002 -0.00214 -0.00012 -0.00191 0.00000
|
|
70 6D 0 0.00000 -0.00008 0.00000 -0.00006 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.00045 0.02550 0.00253 0.02109 0.00000
|
|
76 2S -0.00192 0.04515 0.00632 0.05307 0.00000
|
|
77 3S -0.00046 0.01157 0.00152 0.01740 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ -0.00011 0.00209 0.00039 0.00078 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00135 -0.00534 -0.00094 0.00036 0.00000
|
|
84 6D 0 -0.00003 -0.00011 -0.00005 0.00003 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.09472
|
|
7 5PZ 0.00000 0.13998
|
|
8 6PX 0.00000 0.00000 0.16836
|
|
9 6PY 0.07723 0.00000 0.00000 0.16836
|
|
10 6PZ 0.00000 0.08113 0.00000 0.00000 0.13037
|
|
11 7PX 0.00000 0.00000 0.07474 0.00000 0.00000
|
|
12 7PY 0.01845 0.00000 0.00000 0.07474 0.00000
|
|
13 7PZ 0.00000 0.00707 0.00000 0.00000 0.02204
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00071 0.00000 0.00000 -0.00542
|
|
32 2S 0.00000 0.02408 0.00000 0.00000 0.04535
|
|
33 3S 0.00000 0.00341 0.00000 0.00000 0.00825
|
|
34 4S 0.00000 0.00532 0.00000 0.00000 0.01257
|
|
35 5PX 0.00000 0.00000 0.01697 0.00000 0.00000
|
|
36 5PY 0.00310 0.00000 0.00000 0.01697 0.00000
|
|
37 5PZ 0.00000 0.01591 0.00000 0.00000 0.02236
|
|
38 6PX 0.00000 0.00000 0.06305 0.00000 0.00000
|
|
39 6PY 0.01697 0.00000 0.00000 0.06305 0.00000
|
|
40 6PZ 0.00000 0.02236 0.00000 0.00000 0.02858
|
|
41 7PX 0.00000 0.00000 0.04664 0.00000 0.00000
|
|
42 7PY 0.01047 0.00000 0.00000 0.04664 0.00000
|
|
43 7PZ 0.00000 0.00049 0.00000 0.00000 -0.00072
|
|
44 8D 0 0.00000 0.00231 0.00000 0.00000 0.00070
|
|
45 8D+1 0.00000 0.00000 0.00202 0.00000 0.00000
|
|
46 8D-1 0.00083 0.00000 0.00000 0.00202 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00093 0.00000 0.00000 -0.00040
|
|
50 9D+1 0.00000 0.00000 0.00664 0.00000 0.00000
|
|
51 9D-1 0.00260 0.00000 0.00000 0.00664 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.07107
|
|
62 2S 0.06921 0.14639
|
|
63 3S 0.00913 0.02909 0.00931
|
|
64 4PX 0.00000 0.00000 0.00000 0.00003
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 2S 0.00000 0.00003 0.00017 0.00000 0.00000
|
|
77 3S 0.00001 0.00017 0.00014 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00001 0.00006 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00074
|
|
67 5PX 0.00000 0.00030
|
|
68 5PY 0.00000 0.00000 0.00030
|
|
69 5PZ 0.00051 0.00000 0.00000 0.00247
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07107
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.06921
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00913
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.14639
|
|
77 3S 0.02909 0.00931
|
|
78 4PX 0.00000 0.00000 0.00003
|
|
79 4PY 0.00000 0.00000 0.00000 0.00003
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
81 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00030
|
|
82 5PY 0.00000 0.00030
|
|
83 5PZ 0.00000 0.00000 0.00247
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00011
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96407 0.98203 0.98203 0.00000
|
|
2 2S 0.82057 0.41029 0.41029 0.00000
|
|
3 3S 0.16437 0.08219 0.08219 0.00000
|
|
4 4S 0.38243 0.19121 0.19121 0.00000
|
|
5 5PX 0.22674 0.11337 0.11337 0.00000
|
|
6 5PY 0.22674 0.11337 0.11337 0.00000
|
|
7 5PZ 0.35281 0.17640 0.17640 0.00000
|
|
8 6PX 0.46107 0.23054 0.23054 0.00000
|
|
9 6PY 0.46107 0.23054 0.23054 0.00000
|
|
10 6PZ 0.46130 0.23065 0.23065 0.00000
|
|
11 7PX 0.28296 0.14148 0.14148 0.00000
|
|
12 7PY 0.28296 0.14148 0.14148 0.00000
|
|
13 7PZ 0.04365 0.02182 0.02182 0.00000
|
|
14 8D 0 0.00894 0.00447 0.00447 0.00000
|
|
15 8D+1 0.00457 0.00229 0.00229 0.00000
|
|
16 8D-1 0.00457 0.00229 0.00229 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01616 0.00808 0.00808 0.00000
|
|
20 9D+1 0.01314 0.00657 0.00657 0.00000
|
|
21 9D-1 0.01314 0.00657 0.00657 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00118 0.00059 0.00059 0.00000
|
|
25 10F+1 0.00331 0.00166 0.00166 0.00000
|
|
26 10F-1 0.00331 0.00166 0.00166 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 1.96407 0.98203 0.98203 0.00000
|
|
32 2S 0.82057 0.41029 0.41029 0.00000
|
|
33 3S 0.16437 0.08219 0.08219 0.00000
|
|
34 4S 0.38243 0.19121 0.19121 0.00000
|
|
35 5PX 0.22674 0.11337 0.11337 0.00000
|
|
36 5PY 0.22674 0.11337 0.11337 0.00000
|
|
37 5PZ 0.35281 0.17640 0.17640 0.00000
|
|
38 6PX 0.46107 0.23054 0.23054 0.00000
|
|
39 6PY 0.46107 0.23054 0.23054 0.00000
|
|
40 6PZ 0.46130 0.23065 0.23065 0.00000
|
|
41 7PX 0.28296 0.14148 0.14148 0.00000
|
|
42 7PY 0.28296 0.14148 0.14148 0.00000
|
|
43 7PZ 0.04365 0.02182 0.02182 0.00000
|
|
44 8D 0 0.00894 0.00447 0.00447 0.00000
|
|
45 8D+1 0.00457 0.00229 0.00229 0.00000
|
|
46 8D-1 0.00457 0.00229 0.00229 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01616 0.00808 0.00808 0.00000
|
|
50 9D+1 0.01314 0.00657 0.00657 0.00000
|
|
51 9D-1 0.01314 0.00657 0.00657 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00118 0.00059 0.00059 0.00000
|
|
55 10F+1 0.00331 0.00166 0.00166 0.00000
|
|
56 10F-1 0.00331 0.00166 0.00166 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.25546 0.12773 0.12773 0.00000
|
|
62 2S 0.44316 0.22158 0.22158 0.00000
|
|
63 3S 0.07729 0.03864 0.03864 0.00000
|
|
64 4PX 0.00081 0.00041 0.00041 0.00000
|
|
65 4PY 0.00081 0.00041 0.00041 0.00000
|
|
66 4PZ 0.00866 0.00433 0.00433 0.00000
|
|
67 5PX 0.00726 0.00363 0.00363 0.00000
|
|
68 5PY 0.00726 0.00363 0.00363 0.00000
|
|
69 5PZ -0.00097 -0.00049 -0.00049 0.00000
|
|
70 6D 0 0.00093 0.00047 0.00047 0.00000
|
|
71 6D+1 0.00013 0.00006 0.00006 0.00000
|
|
72 6D-1 0.00013 0.00006 0.00006 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.25546 0.12773 0.12773 0.00000
|
|
76 2S 0.44316 0.22158 0.22158 0.00000
|
|
77 3S 0.07729 0.03864 0.03864 0.00000
|
|
78 4PX 0.00081 0.00041 0.00041 0.00000
|
|
79 4PY 0.00081 0.00041 0.00041 0.00000
|
|
80 4PZ 0.00866 0.00433 0.00433 0.00000
|
|
81 5PX 0.00726 0.00363 0.00363 0.00000
|
|
82 5PY 0.00726 0.00363 0.00363 0.00000
|
|
83 5PZ -0.00097 -0.00049 -0.00049 0.00000
|
|
84 6D 0 0.00093 0.00047 0.00047 0.00000
|
|
85 6D+1 0.00013 0.00006 0.00006 0.00000
|
|
86 6D-1 0.00013 0.00006 0.00006 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.921771 0.923877 -0.057540 0.410960
|
|
2 C 0.923877 4.921771 0.410960 -0.057540
|
|
3 H -0.057540 0.410960 0.446833 0.000679
|
|
4 H 0.410960 -0.057540 0.000679 0.446833
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.199068 0.000000
|
|
2 C -0.199068 0.000000
|
|
3 H 0.199068 0.000000
|
|
4 H 0.199068 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 60.6670
|
|
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= -13.8754 YY= -13.8754 ZZ= -6.6131
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.4208 YY= -2.4208 ZZ= 4.8416
|
|
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= -16.6343 YYYY= -16.6343 ZZZZ= -35.4584 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.5448 XXZZ= -12.2800 YYZZ= -12.2800
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.483590601728D+01 E-N=-2.285313644301D+02 KE= 7.670615181685D+01
|
|
Symmetry AG KE= 3.801884981662D+01
|
|
Symmetry B1G KE= 4.161414549880D-34
|
|
Symmetry B2G KE=-4.511547317132D-24
|
|
Symmetry B3G KE=-2.431760788707D-20
|
|
Symmetry AU KE= 4.405654852739D-33
|
|
Symmetry B1U KE= 3.448010033797D+01
|
|
Symmetry B2U KE= 2.103600831134D+00
|
|
Symmetry B3U KE= 2.103600831134D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (SGG)--O -11.240313 15.991852
|
|
2 (SGU)--O -11.236405 16.033124
|
|
3 (SGG)--O -1.029700 1.787338
|
|
4 (SGU)--O -0.765650 1.206926
|
|
5 (SGG)--O -0.679883 1.230234
|
|
6 (PIU)--O -0.410547 1.051800
|
|
7 (PIU)--O -0.410547 1.051800
|
|
8 (SGU)--V 0.151198 0.404103
|
|
9 (SGG)--V 0.171222 0.393336
|
|
10 (PIG)--V 0.178233 0.835293
|
|
11 (PIG)--V 0.178233 0.835293
|
|
12 (SGG)--V 0.308501 0.648000
|
|
13 (SGU)--V 0.411718 1.164581
|
|
14 (PIU)--V 0.433926 0.881395
|
|
15 (PIU)--V 0.433926 0.881395
|
|
16 (SGU)--V 0.510751 0.863779
|
|
17 (PIG)--V 0.574855 1.442838
|
|
18 (PIG)--V 0.574855 1.442838
|
|
19 (SGG)--V 0.604699 1.368411
|
|
20 (DLTG)--V 0.773074 1.019575
|
|
21 (DLTG)--V 0.773074 1.019575
|
|
22 (SGG)--V 0.781693 1.066585
|
|
23 (PIU)--V 0.805109 1.086048
|
|
24 (PIU)--V 0.805109 1.086048
|
|
25 (SGU)--V 0.950104 1.732009
|
|
26 (PIG)--V 1.072541 1.327283
|
|
27 (PIG)--V 1.072541 1.327283
|
|
28 (SGU)--V 1.088609 1.948969
|
|
29 (DLTU)--V 1.097201 1.289299
|
|
30 (DLTU)--V 1.097201 1.289299
|
|
31 (SGG)--V 1.184918 1.852059
|
|
32 (PIU)--V 1.464388 1.803439
|
|
33 (PIU)--V 1.464388 1.803439
|
|
34 (SGU)--V 1.607152 2.607985
|
|
35 (PIG)--V 1.668670 2.451472
|
|
36 (PIG)--V 1.668670 2.451472
|
|
37 (SGG)--V 1.696663 3.077436
|
|
38 (SGU)--V 2.030751 4.106682
|
|
39 (PIU)--V 2.319880 4.739553
|
|
40 (PIU)--V 2.319880 4.739553
|
|
41 (SGG)--V 2.499867 3.741875
|
|
42 (SGU)--V 2.659383 4.214777
|
|
43 (DLTG)--V 2.716295 3.234553
|
|
44 (DLTG)--V 2.716295 3.234553
|
|
45 (PIG)--V 2.788552 4.732751
|
|
46 (PIG)--V 2.788552 4.732751
|
|
47 (PHIU)--V 2.818777 3.239877
|
|
48 (PHIU)--V 2.818777 3.239877
|
|
49 (PIU)--V 3.019865 4.167019
|
|
50 (PIU)--V 3.019865 4.167019
|
|
51 (SGG)--V 3.140265 4.256864
|
|
52 (PIG)--V 3.200531 4.145073
|
|
53 (PIG)--V 3.200531 4.145073
|
|
54 (DLTG)--V 3.221723 4.197755
|
|
55 (DLTG)--V 3.221723 4.197755
|
|
56 (PHIG)--V 3.241532 3.670150
|
|
57 (PHIG)--V 3.241532 3.670150
|
|
58 (SGG)--V 3.275671 4.599339
|
|
59 (SGU)--V 3.283731 5.402678
|
|
60 (DLTU)--V 3.296957 3.840328
|
|
61 (DLTU)--V 3.296957 3.840328
|
|
62 (PIU)--V 3.474305 4.318268
|
|
63 (PIU)--V 3.474305 4.318268
|
|
64 (DLTU)--V 3.480625 4.414653
|
|
65 (DLTU)--V 3.480625 4.414653
|
|
66 (SGU)--V 3.899356 4.789571
|
|
67 (DLTG)--V 3.914529 4.348924
|
|
68 (DLTG)--V 3.914529 4.348924
|
|
69 (PIG)--V 4.148736 4.990956
|
|
70 (PIG)--V 4.148736 4.990956
|
|
71 (PIU)--V 4.292331 4.758738
|
|
72 (PIU)--V 4.292331 4.758738
|
|
73 (DLTU)--V 4.525552 4.996433
|
|
74 (DLTU)--V 4.525552 4.996433
|
|
75 (SGG)--V 4.528193 5.671061
|
|
76 (SGU)--V 4.826243 6.169679
|
|
77 (PIG)--V 4.922341 5.713295
|
|
78 (PIG)--V 4.922341 5.713295
|
|
79 (SGG)--V 5.215393 8.687442
|
|
80 (PIU)--V 5.836378 6.665486
|
|
81 (PIU)--V 5.836378 6.665486
|
|
82 (SGU)--V 6.163976 8.823127
|
|
83 (PIG)--V 6.327285 7.115789
|
|
84 (PIG)--V 6.327285 7.115789
|
|
85 (SGU)--V 6.398183 7.793275
|
|
86 (SGG)--V 6.883121 11.898420
|
|
87 (SGG)--V 9.575638 19.095938
|
|
88 (SGU)--V 16.914613 38.839413
|
|
Total kinetic energy from orbitals= 7.670615181685D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 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
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 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 C(13) 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 C(13) 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
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 12:19:50 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H2\LOOS\26-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.1989086\X,2,1.,
|
|
1,90.\H,2,1.06216907,3,90.,1,180.,0\X,1,1.,2,90.,3,180.,0\H,1,1.062169
|
|
07,5,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-76.8497452
|
|
\MP2=-77.1589067\MP3=-77.168704\PUHF=-76.8497452\PMP2-0=-77.1589067\MP
|
|
4SDQ=-77.171155\CCSD=-77.1711467\CCSD(T)=-77.1874248\RMSD=9.557e-09\PG
|
|
=D*H [C*(H1C1.C1H1)]\\@
|
|
|
|
|
|
IF YOU GIVE EVERYONE A PIECE OF YOUR MIND,
|
|
PRETTY SOON IT WILL BE ALL GONE.
|
|
Job cpu time: 0 days 0 hours 6 minutes 59.9 seconds.
|
|
File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 12:19:50 2019.
|