5308 lines
350 KiB
Plaintext
5308 lines
350 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=CO2.inp
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Output=CO2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-190308.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 190309.
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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
|
||
|
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 19:24:52 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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O 1 R
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X 1 1. 2 90.
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O 1 R 3 90. 2 180. 0
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Variables:
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R 1.16288
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NAtoms= 3 NQM= 3 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
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IAtWgt= 12 16 16
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AtmWgt= 12.0000000 15.9949146 15.9949146
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NucSpn= 0 0 0
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000
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AtZNuc= 6.0000000 8.0000000 8.0000000
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Leave Link 101 at Tue Mar 26 19:24:52 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 8 0 0.000000 0.000000 1.162879
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3 8 0 0.000000 0.000000 -1.162879
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 O 1.162879 0.000000
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3 O 1.162879 2.325759 0.000000
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Stoichiometry CO2
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Framework group D*H[O(C),C*(O.O)]
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Deg. of freedom 1
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Full point group D*H NOp 8
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.162879
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3 8 0 0.000000 0.000000 -1.162879
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 11.6825023 11.6825023
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Leave Link 202 at Tue Mar 26 19:24:52 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: 9 primitive shells out of 78 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 2.197523704958
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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|
0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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|
0.6207000000D+01 0.3570644227D+00
|
||
|
Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 2.197523704958
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0.5224000000D+03 -0.4421150084D-04
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||
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0.1473000000D+03 -0.1225910413D-02
|
||
|
0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
|
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|
0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
|
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|
Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 2.197523704958
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0.1752000000D+01 0.1000000000D+01
|
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|
Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 2.197523704958
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0.2384000000D+00 0.1000000000D+01
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|
Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 2.197523704958
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 2.197523704958
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 2.197523704958
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 2.197523704958
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 2.197523704958
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 2.197523704958
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0.1428000000D+01 0.1000000000D+01
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Atom O3 Shell 21 S 7 bf 61 - 61 0.000000000000 0.000000000000 -2.197523704958
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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|
Atom O3 Shell 22 S 6 bf 62 - 62 0.000000000000 0.000000000000 -2.197523704958
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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|
0.1676000000D+02 -0.6744526326D-01
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|
0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O3 Shell 23 S 1 bf 63 - 63 0.000000000000 0.000000000000 -2.197523704958
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0.1752000000D+01 0.1000000000D+01
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|
Atom O3 Shell 24 S 1 bf 64 - 64 0.000000000000 0.000000000000 -2.197523704958
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0.2384000000D+00 0.1000000000D+01
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Atom O3 Shell 25 P 3 bf 65 - 67 0.000000000000 0.000000000000 -2.197523704958
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|
0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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||
|
0.2280000000D+01 0.8024192744D+00
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|
Atom O3 Shell 26 P 1 bf 68 - 70 0.000000000000 0.000000000000 -2.197523704958
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|
0.7156000000D+00 0.1000000000D+01
|
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|
Atom O3 Shell 27 P 1 bf 71 - 73 0.000000000000 0.000000000000 -2.197523704958
|
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|
0.2140000000D+00 0.1000000000D+01
|
||
|
Atom O3 Shell 28 D 1 bf 74 - 78 0.000000000000 0.000000000000 -2.197523704958
|
||
|
0.2314000000D+01 0.1000000000D+01
|
||
|
Atom O3 Shell 29 D 1 bf 79 - 83 0.000000000000 0.000000000000 -2.197523704958
|
||
|
0.6450000000D+00 0.1000000000D+01
|
||
|
Atom O3 Shell 30 F 1 bf 84 - 90 0.000000000000 0.000000000000 -2.197523704958
|
||
|
0.1428000000D+01 0.1000000000D+01
|
||
|
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 4 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 14 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 14 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 21 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 5 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 9 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 9 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 4 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 18 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B3U symmetry.
|
||
|
90 basis functions, 156 primitive gaussians, 105 cartesian basis functions
|
||
|
11 alpha electrons 11 beta electrons
|
||
|
nuclear repulsion energy 58.2473807728 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Tue Mar 26 19:24:52 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 90 RedAO= T EigKep= 3.26D-03 NBF= 21 5 9 9 4 18 12 12
|
||
|
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 9 9 4 18 12 12
|
||
|
Leave Link 302 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -187.737087540668
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
|
||
|
(PIU) (PIG) (PIG)
|
||
|
Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)
|
||
|
(PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (SGU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
|
||
|
(SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG)
|
||
|
(SGG) (SGU) (PHIU) (PHIU) (DLTG) (DLTG) (DLTU)
|
||
|
(DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (PIG) (PIG)
|
||
|
(SGG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
|
||
|
(PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
|
||
|
(PIG) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU)
|
||
|
(SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
||
|
(SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Tue Mar 26 19:24:53 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=10435518.
|
||
|
IVT= 53339 IEndB= 53339 NGot= 33554432 MDV= 31322582
|
||
|
LenX= 31322582 LenY= 31311116
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -187.612572509033
|
||
|
DIIS: error= 6.36D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -187.612572509033 IErMin= 1 ErrMin= 6.36D-02
|
||
|
ErrMax= 6.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-01 BMatP= 3.10D-01
|
||
|
IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.679 Goal= None Shift= 0.000
|
||
|
GapD= 0.679 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=2.10D-03 MaxDP=3.70D-02 OVMax= 7.60D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -187.681203017717 Delta-E= -0.068630508684 Rises=F Damp=F
|
||
|
DIIS: error= 2.23D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -187.681203017717 IErMin= 2 ErrMin= 2.23D-02
|
||
|
ErrMax= 2.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-02 BMatP= 3.10D-01
|
||
|
IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01
|
||
|
Coeff-Com: 0.190D+00 0.810D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.147D+00 0.853D+00
|
||
|
Gap= 0.740 Goal= None Shift= 0.000
|
||
|
RMSDP=1.13D-03 MaxDP=1.67D-02 DE=-6.86D-02 OVMax= 5.95D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -187.700869005513 Delta-E= -0.019665987796 Rises=F Damp=F
|
||
|
DIIS: error= 1.26D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -187.700869005513 IErMin= 3 ErrMin= 1.26D-02
|
||
|
ErrMax= 1.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.81D-03 BMatP= 4.12D-02
|
||
|
IDIUse=3 WtCom= 8.74D-01 WtEn= 1.26D-01
|
||
|
Coeff-Com: -0.311D-01 0.307D+00 0.724D+00
|
||
|
Coeff-En: 0.000D+00 0.527D-01 0.947D+00
|
||
|
Coeff: -0.271D-01 0.275D+00 0.752D+00
|
||
|
Gap= 0.716 Goal= None Shift= 0.000
|
||
|
RMSDP=3.81D-04 MaxDP=1.04D-02 DE=-1.97D-02 OVMax= 1.70D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -187.706515840380 Delta-E= -0.005646834867 Rises=F Damp=F
|
||
|
DIIS: error= 1.76D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -187.706515840380 IErMin= 4 ErrMin= 1.76D-03
|
||
|
ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-05 BMatP= 9.81D-03
|
||
|
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02
|
||
|
Coeff-Com: -0.335D-02 0.476D-03 0.699D-01 0.933D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.329D-02 0.467D-03 0.687D-01 0.934D+00
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=5.33D-05 MaxDP=9.63D-04 DE=-5.65D-03 OVMax= 3.48D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -187.706589803524 Delta-E= -0.000073963144 Rises=F Damp=F
|
||
|
DIIS: error= 5.66D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -187.706589803524 IErMin= 5 ErrMin= 5.66D-04
|
||
|
ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-06 BMatP= 6.77D-05
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03
|
||
|
Coeff-Com: 0.296D-02-0.268D-01-0.833D-01-0.378D-01 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.294D-02-0.267D-01-0.828D-01-0.376D-01 0.114D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=2.46D-05 MaxDP=7.40D-04 DE=-7.40D-05 OVMax= 9.82D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -187.706597197831 Delta-E= -0.000007394307 Rises=F Damp=F
|
||
|
DIIS: error= 7.76D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -187.706597197831 IErMin= 6 ErrMin= 7.76D-05
|
||
|
ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 6.69D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.596D-03 0.666D-02 0.193D-01-0.870D-02-0.346D+00 0.133D+01
|
||
|
Coeff: -0.596D-03 0.666D-02 0.193D-01-0.870D-02-0.346D+00 0.133D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=4.20D-06 MaxDP=1.22D-04 DE=-7.39D-06 OVMax= 2.41D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -187.706597471085 Delta-E= -0.000000273254 Rises=F Damp=F
|
||
|
DIIS: error= 9.45D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -187.706597471085 IErMin= 7 ErrMin= 9.45D-06
|
||
|
ErrMax= 9.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 1.30D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.739D-04-0.932D-03-0.311D-02 0.892D-03 0.711D-01-0.398D+00
|
||
|
Coeff-Com: 0.133D+01
|
||
|
Coeff: 0.739D-04-0.932D-03-0.311D-02 0.892D-03 0.711D-01-0.398D+00
|
||
|
Coeff: 0.133D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=7.57D-07 MaxDP=1.72D-05 DE=-2.73D-07 OVMax= 4.43D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -187.706597478361 Delta-E= -0.000000007276 Rises=F Damp=F
|
||
|
DIIS: error= 9.20D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -187.706597478361 IErMin= 8 ErrMin= 9.20D-07
|
||
|
ErrMax= 9.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 4.05D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.900D-05 0.118D-03 0.435D-03-0.302D-03-0.108D-01 0.729D-01
|
||
|
Coeff-Com: -0.311D+00 0.125D+01
|
||
|
Coeff: -0.900D-05 0.118D-03 0.435D-03-0.302D-03-0.108D-01 0.729D-01
|
||
|
Coeff: -0.311D+00 0.125D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=1.06D-07 MaxDP=1.39D-06 DE=-7.28D-09 OVMax= 2.81D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -187.706597478416 Delta-E= -0.000000000055 Rises=F Damp=F
|
||
|
DIIS: error= 7.03D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -187.706597478416 IErMin= 9 ErrMin= 7.03D-08
|
||
|
ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.35D-13 BMatP= 3.55D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.107D-05-0.130D-04-0.521D-04 0.618D-04 0.125D-02-0.898D-02
|
||
|
Coeff-Com: 0.410D-01-0.224D+00 0.119D+01
|
||
|
Coeff: 0.107D-05-0.130D-04-0.521D-04 0.618D-04 0.125D-02-0.898D-02
|
||
|
Coeff: 0.410D-01-0.224D+00 0.119D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=1.17D-08 MaxDP=1.66D-07 DE=-5.55D-11 OVMax= 2.47D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -187.706597478416 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 7.77D-09 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin= 9 EnMin= -187.706597478416 IErMin=10 ErrMin= 7.77D-09
|
||
|
ErrMax= 7.77D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-15 BMatP= 3.35D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.363D-07 0.370D-06 0.120D-05-0.380D-05-0.113D-04 0.189D-04
|
||
|
Coeff-Com: -0.513D-04 0.760D-02-0.123D+00 0.112D+01
|
||
|
Coeff: -0.363D-07 0.370D-06 0.120D-05-0.380D-05-0.113D-04 0.189D-04
|
||
|
Coeff: -0.513D-04 0.760D-02-0.123D+00 0.112D+01
|
||
|
Gap= 0.717 Goal= None Shift= 0.000
|
||
|
RMSDP=6.68D-10 MaxDP=8.85D-09 DE= 1.71D-13 OVMax= 1.56D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -187.706597478 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.67D-09 -V/T= 2.0018
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.873672083436D+02 PE=-5.596524744146D+02 EE= 1.263312878198D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Mar 26 19:24:55 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(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= 1.21D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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 1.98D-04
|
||
|
Largest core mixing into a valence orbital is 2.85D-05
|
||
|
Largest valence mixing into a core orbital is 1.98D-04
|
||
|
Largest core mixing into a valence orbital is 2.85D-05
|
||
|
Range of M.O.s used for correlation: 4 90
|
||
|
NBasis= 90 NAE= 11 NBE= 11 NFC= 3 NFV= 0
|
||
|
NROrb= 87 NOA= 8 NOB= 8 NVA= 79 NVB= 79
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11244304D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11244304D+02
|
||
|
|
||
|
Singles contribution to E2= -0.7864649546D-16
|
||
|
Leave Link 801 at Tue Mar 26 19:24:56 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 8 LenV= 33153682
|
||
|
LASXX= 314074 LTotXX= 314074 LenRXX= 644454
|
||
|
LTotAB= 330380 MaxLAS= 2342736 LenRXY= 0
|
||
|
NonZer= 958528 LenScr= 1966080 LnRSAI= 2342736
|
||
|
LnScr1= 3932160 LExtra= 0 Total= 8885430
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 8.
|
||
|
(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= 8 LenV= 33153682
|
||
|
LASXX= 314074 LTotXX= 314074 LenRXX= 585962
|
||
|
LTotAB= 271888 MaxLAS= 2342736 LenRXY= 0
|
||
|
NonZer= 900036 LenScr= 1966080 LnRSAI= 2342736
|
||
|
LnScr1= 3932160 LExtra= 0 Total= 8826938
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 8.
|
||
|
(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 = 0.2245124712D-01 E2= -0.8076557633D-01
|
||
|
alpha-beta T2 = 0.1137955670D+00 E2= -0.4400710913D+00
|
||
|
beta-beta T2 = 0.2245124712D-01 E2= -0.8076557633D-01
|
||
|
ANorm= 0.1076428382D+01
|
||
|
E2 = -0.6016022439D+00 EUMP2 = -0.18830819972234D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.18770659748D+03 E(PMP2)= -0.18830819972D+03
|
||
|
Leave Link 804 at Tue Mar 26 19:24:59 2019, MaxMem= 33554432 cpu: 2.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 3 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=10342738.
|
||
|
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= 4095 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= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
MP4(R+Q)= -0.42794337D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.3546598D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5884789459
|
||
|
E3= 0.17695386D-01 EROMP3= -0.18829050434D+03
|
||
|
E4(SDQ)= -0.12187350D-01 ROMP4(SDQ)= -0.18830269169D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.58818629 E(Corr)= -188.29478377
|
||
|
NORM(A)= 0.10719775D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 6.5168822D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5808809494
|
||
|
DE(Corr)= -0.57091129 E(CORR)= -188.27750876 Delta= 1.73D-02
|
||
|
NORM(A)= 0.10693690D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 3.4716222D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5894644745
|
||
|
DE(Corr)= -0.58059770 E(CORR)= -188.28719518 Delta=-9.69D-03
|
||
|
NORM(A)= 0.10723592D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 3.7466302D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5921197101
|
||
|
DE(Corr)= -0.57944634 E(CORR)= -188.28604382 Delta= 1.15D-03
|
||
|
NORM(A)= 0.10811046D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 1.6780826D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920405486
|
||
|
DE(Corr)= -0.59718991 E(CORR)= -188.30378739 Delta=-1.77D-02
|
||
|
NORM(A)= 0.10779700D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 2.8217061D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920015607
|
||
|
DE(Corr)= -0.59106899 E(CORR)= -188.29766647 Delta= 6.12D-03
|
||
|
NORM(A)= 0.10785497D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 1.5527154D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920185171
|
||
|
DE(Corr)= -0.59202624 E(CORR)= -188.29862371 Delta=-9.57D-04
|
||
|
NORM(A)= 0.10785772D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 5.7740344D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920201970
|
||
|
DE(Corr)= -0.59201934 E(CORR)= -188.29861682 Delta= 6.90D-06
|
||
|
NORM(A)= 0.10785768D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 1.3171569D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920182514
|
||
|
DE(Corr)= -0.59201713 E(CORR)= -188.29861461 Delta= 2.21D-06
|
||
|
NORM(A)= 0.10785768D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 4.8068090D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920183212
|
||
|
DE(Corr)= -0.59201831 E(CORR)= -188.29861579 Delta=-1.18D-06
|
||
|
NORM(A)= 0.10785767D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 1.3522723D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920182572
|
||
|
DE(Corr)= -0.59201815 E(CORR)= -188.29861563 Delta= 1.61D-07
|
||
|
NORM(A)= 0.10785768D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 4.8450405D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920183387
|
||
|
DE(Corr)= -0.59201833 E(CORR)= -188.29861581 Delta=-1.83D-07
|
||
|
NORM(A)= 0.10785768D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28.
|
||
|
Norm of the A-vectors is 1.6496515D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.5920183194
|
||
|
DE(Corr)= -0.59201831 E(CORR)= -188.29861579 Delta= 1.94D-08
|
||
|
NORM(A)= 0.10785769D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 1.94D-08 Conv= 1.00D-07 ErrA1= 1.65D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 6.34D-02
|
||
|
Time for triples= 506.62 seconds.
|
||
|
T4(CCSD)= -0.30839445D-01
|
||
|
T5(CCSD)= 0.22835036D-02
|
||
|
CCSD(T)= -0.18832717173D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Mar 26 21:56:34 2019, MaxMem= 33554432 cpu: 527.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)
|
||
|
(PIU) (PIG) (PIG)
|
||
|
Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU)
|
||
|
(PIG) (PIG) (SGG) (DLTG) (DLTG) (PIU) (PIU) (PIG)
|
||
|
(PIG) (SGU) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG)
|
||
|
(SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (PIG) (PIG)
|
||
|
(SGG) (PHIU) (PHIU) (SGU) (DLTG) (DLTG) (DLTU)
|
||
|
(DLTU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (PIG)
|
||
|
(PIG) (PIU) (PIU) (SGU) (SGU) (PHIG) (PHIG) (PHIU)
|
||
|
(PHIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (PIG)
|
||
|
(PIG) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU)
|
||
|
(SGG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
|
||
|
(SGG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -20.64985 -20.64980 -11.45959 -1.52785 -1.47486
|
||
|
Alpha occ. eigenvalues -- -0.79888 -0.74076 -0.71258 -0.71258 -0.54230
|
||
|
Alpha occ. eigenvalues -- -0.54230
|
||
|
Alpha virt. eigenvalues -- 0.17471 0.20515 0.20515 0.34143 0.39516
|
||
|
Alpha virt. eigenvalues -- 0.39516 0.54763 0.65889 0.71728 0.71728
|
||
|
Alpha virt. eigenvalues -- 0.72758 0.75676 0.75676 0.94948 0.94948
|
||
|
Alpha virt. eigenvalues -- 1.21951 1.21951 1.27743 1.28637 1.46310
|
||
|
Alpha virt. eigenvalues -- 1.63974 1.63974 1.92556 1.92556 1.98717
|
||
|
Alpha virt. eigenvalues -- 2.14218 2.14218 2.20723 2.27921 2.27921
|
||
|
Alpha virt. eigenvalues -- 2.40841 2.40841 2.76224 2.84031 2.84031
|
||
|
Alpha virt. eigenvalues -- 2.85486 3.13033 3.13033 3.21835 3.21835
|
||
|
Alpha virt. eigenvalues -- 3.33720 3.33720 3.85072 3.85072 3.93728
|
||
|
Alpha virt. eigenvalues -- 4.43987 4.44722 4.44722 4.62126 4.62126
|
||
|
Alpha virt. eigenvalues -- 5.02496 5.42196 5.50097 5.50097 5.56916
|
||
|
Alpha virt. eigenvalues -- 5.56916 5.62558 5.62558 6.23802 6.23802
|
||
|
Alpha virt. eigenvalues -- 6.40485 6.60610 6.60610 6.78200 6.78200
|
||
|
Alpha virt. eigenvalues -- 6.78269 6.78269 7.03313 7.03313 7.12563
|
||
|
Alpha virt. eigenvalues -- 7.33002 7.45453 7.45453 7.80965 7.87496
|
||
|
Alpha virt. eigenvalues -- 7.87496 8.10756 13.70421 15.17299
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGU)--O (SGG)--O (SGG)--O (SGG)--O (SGU)--O
|
||
|
Eigenvalues -- -20.64985 -20.64980 -11.45959 -1.52785 -1.47486
|
||
|
1 1 C 1S 0.00000 0.00029 0.97859 -0.14383 0.00000
|
||
|
2 2S 0.00000 0.00262 -0.00818 0.30865 0.00000
|
||
|
3 3S 0.00000 0.00003 0.04163 0.07621 0.00000
|
||
|
4 4S 0.00000 -0.00017 -0.00016 0.06553 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 0.00065 0.00000 0.00000 0.00000 0.18125
|
||
|
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 0.00141 0.00000 0.00000 0.00000 0.13820
|
||
|
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 -0.00131 0.00000 0.00000 0.00000 0.00357
|
||
|
14 8D 0 0.00000 0.00071 0.00178 0.03396 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 0.00149 -0.00141 0.03741 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 -0.00036 0.00000 0.00000 0.00000 0.00659
|
||
|
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 O 1S 0.69074 0.69061 -0.00043 -0.12896 -0.13953
|
||
|
32 2S -0.00593 -0.00671 0.00064 0.30356 0.33538
|
||
|
33 3S 0.03074 0.03081 0.00029 0.08325 0.08906
|
||
|
34 4S 0.00233 0.00118 0.00137 0.11277 0.18548
|
||
|
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 -0.00156 -0.00160 -0.00043 -0.06070 -0.05830
|
||
|
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 0.00101 0.00174 -0.00017 -0.06746 -0.08177
|
||
|
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 -0.00003 -0.00025 -0.00053 0.00137 -0.01843
|
||
|
44 8D 0 0.00020 0.00009 0.00006 0.00656 0.00696
|
||
|
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 -0.00039 -0.00048 -0.00043 0.00808 0.01910
|
||
|
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 0.00001 0.00014 0.00002 -0.00263 -0.00474
|
||
|
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 O 1S -0.69074 0.69061 -0.00043 -0.12896 0.13953
|
||
|
62 2S 0.00593 -0.00671 0.00064 0.30356 -0.33538
|
||
|
63 3S -0.03074 0.03081 0.00029 0.08325 -0.08906
|
||
|
64 4S -0.00233 0.00118 0.00137 0.11277 -0.18548
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ -0.00156 0.00160 0.00043 0.06070 -0.05830
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00101 -0.00174 0.00017 0.06746 -0.08177
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ -0.00003 0.00025 0.00053 -0.00137 -0.01843
|
||
|
74 8D 0 -0.00020 0.00009 0.00006 0.00656 -0.00696
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00039 -0.00048 -0.00043 0.00808 -0.01910
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00001 -0.00014 -0.00002 0.00263 -0.00474
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(SGG)--O (SGU)--O (PIU)--O (PIU)--O (PIG)--O
|
||
|
Eigenvalues -- -0.79888 -0.74076 -0.71258 -0.71258 -0.54230
|
||
|
1 1 C 1S -0.12878 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.33337 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.09089 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.02534 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.19440 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.19440 0.00000
|
||
|
7 5PZ 0.00000 -0.20504 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.25686 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.25686 0.00000
|
||
|
10 6PZ 0.00000 -0.18504 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.07423 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.07423 0.00000
|
||
|
13 7PZ 0.00000 0.03622 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.01747 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 0.04070
|
||
|
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 -0.00641 0.00000 0.00000 0.00000 0.00000
|
||
|
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25 10F+1 0.00000 0.00000 0.01939 0.00000 0.00000
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26 10F-1 0.00000 0.00000 0.00000 0.01939 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 O 1S 0.08168 -0.06003 0.00000 0.00000 0.00000
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32 2S -0.21399 0.16798 0.00000 0.00000 0.00000
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33 3S -0.06354 0.05155 0.00000 0.00000 0.00000
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34 4S -0.22863 0.17194 0.00000 0.00000 0.00000
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35 5PX 0.00000 0.00000 0.20050 0.00000 0.00000
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36 5PY 0.00000 0.00000 0.00000 0.20050 0.25318
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37 5PZ -0.18927 0.21944 0.00000 0.00000 0.00000
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38 6PX 0.00000 0.00000 0.25470 0.00000 0.00000
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39 6PY 0.00000 0.00000 0.00000 0.25470 0.32260
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40 6PZ -0.22683 0.27248 0.00000 0.00000 0.00000
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41 7PX 0.00000 0.00000 0.15419 0.00000 0.00000
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42 7PY 0.00000 0.00000 0.00000 0.15419 0.24228
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43 7PZ -0.12456 0.15144 0.00000 0.00000 0.00000
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44 8D 0 0.00828 -0.01014 0.00000 0.00000 0.00000
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45 8D+1 0.00000 0.00000 -0.00886 0.00000 0.00000
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46 8D-1 0.00000 0.00000 0.00000 -0.00886 -0.00677
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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 0.01478 -0.02693 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 -0.02042 0.00000 0.00000
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51 9D-1 0.00000 0.00000 0.00000 -0.02042 -0.02204
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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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55 10F+1 0.00000 0.00000 0.00432 0.00000 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00432 0.00461
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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 O 1S 0.08168 0.06003 0.00000 0.00000 0.00000
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62 2S -0.21399 -0.16798 0.00000 0.00000 0.00000
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63 3S -0.06354 -0.05155 0.00000 0.00000 0.00000
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64 4S -0.22863 -0.17194 0.00000 0.00000 0.00000
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65 5PX 0.00000 0.00000 0.20050 0.00000 0.00000
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66 5PY 0.00000 0.00000 0.00000 0.20050 -0.25318
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67 5PZ 0.18927 0.21944 0.00000 0.00000 0.00000
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68 6PX 0.00000 0.00000 0.25470 0.00000 0.00000
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69 6PY 0.00000 0.00000 0.00000 0.25470 -0.32260
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70 6PZ 0.22683 0.27248 0.00000 0.00000 0.00000
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71 7PX 0.00000 0.00000 0.15419 0.00000 0.00000
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72 7PY 0.00000 0.00000 0.00000 0.15419 -0.24228
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73 7PZ 0.12456 0.15144 0.00000 0.00000 0.00000
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74 8D 0 0.00828 0.01014 0.00000 0.00000 0.00000
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75 8D+1 0.00000 0.00000 0.00886 0.00000 0.00000
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76 8D-1 0.00000 0.00000 0.00000 0.00886 -0.00677
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77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 9D 0 0.01478 0.02693 0.00000 0.00000 0.00000
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80 9D+1 0.00000 0.00000 0.02042 0.00000 0.00000
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81 9D-1 0.00000 0.00000 0.00000 0.02042 -0.02204
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82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F 0 0.00291 0.00573 0.00000 0.00000 0.00000
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85 10F+1 0.00000 0.00000 0.00432 0.00000 0.00000
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86 10F-1 0.00000 0.00000 0.00000 0.00432 -0.00461
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87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
11 12 13 14 15
|
||
|
(PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V
|
||
|
Eigenvalues -- -0.54230 0.17471 0.20515 0.20515 0.34143
|
||
|
1 1 C 1S 0.00000 -0.00482 0.00000 0.00000 0.00000
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||
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2 2S 0.00000 0.13477 0.00000 0.00000 0.00000
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3 3S 0.00000 -0.03292 0.00000 0.00000 0.00000
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4 4S 0.00000 3.29903 0.00000 0.00000 0.00000
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||
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5 5PX 0.00000 0.00000 0.00000 0.25497 0.00000
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6 5PY 0.00000 0.00000 0.25497 0.00000 0.00000
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7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.03583
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||
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8 6PX 0.00000 0.00000 0.00000 0.39228 0.00000
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||
|
9 6PY 0.00000 0.00000 0.39228 0.00000 0.00000
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||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.57004
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||
|
11 7PX 0.00000 0.00000 0.00000 0.88749 0.00000
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||
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12 7PY 0.00000 0.00000 0.88749 0.00000 0.00000
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||
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13 7PZ 0.00000 0.00000 0.00000 0.00000 3.05044
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||
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14 8D 0 0.00000 -0.05631 0.00000 0.00000 0.00000
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15 8D+1 0.04070 0.00000 0.00000 0.00000 0.00000
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16 8D-1 0.00000 0.00000 0.00000 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 0.00000 0.45527 0.00000 0.00000 0.00000
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20 9D+1 0.06850 0.00000 0.00000 0.00000 0.00000
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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
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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 0.00000 0.00000 0.00000 0.17199
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25 10F+1 0.00000 0.00000 0.00000 -0.00393 0.00000
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26 10F-1 0.00000 0.00000 -0.00393 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 O 1S 0.00000 0.05608 0.00000 0.00000 0.05630
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||
|
32 2S 0.00000 -0.15101 0.00000 0.00000 -0.09785
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||
|
33 3S 0.00000 -0.04866 0.00000 0.00000 -0.01964
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||
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34 4S 0.00000 -1.59120 0.00000 0.00000 -3.00059
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||
|
35 5PX 0.25318 0.00000 0.00000 -0.18658 0.00000
|
||
|
36 5PY 0.00000 0.00000 -0.18658 0.00000 0.00000
|
||
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37 5PZ 0.00000 0.07224 0.00000 0.00000 -0.06791
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||
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38 6PX 0.32260 0.00000 0.00000 -0.22097 0.00000
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||
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39 6PY 0.00000 0.00000 -0.22097 0.00000 0.00000
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||
|
40 6PZ 0.00000 0.19212 0.00000 0.00000 0.27292
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||
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41 7PX 0.24228 0.00000 0.00000 -0.48913 0.00000
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42 7PY 0.00000 0.00000 -0.48913 0.00000 0.00000
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||
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43 7PZ 0.00000 0.62972 0.00000 0.00000 0.89226
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||
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44 8D 0 0.00000 -0.00151 0.00000 0.00000 -0.00057
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45 8D+1 -0.00677 0.00000 0.00000 -0.00807 0.00000
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46 8D-1 0.00000 0.00000 -0.00807 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 0.00000 -0.03705 0.00000 0.00000 -0.20336
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50 9D+1 -0.02204 0.00000 0.00000 -0.01101 0.00000
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51 9D-1 0.00000 0.00000 -0.01101 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 0.00000 -0.00033 0.00000 0.00000 0.02207
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55 10F+1 0.00461 0.00000 0.00000 0.00119 0.00000
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56 10F-1 0.00000 0.00000 0.00119 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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||
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61 3 O 1S 0.00000 0.05608 0.00000 0.00000 -0.05630
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||
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62 2S 0.00000 -0.15101 0.00000 0.00000 0.09785
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||
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63 3S 0.00000 -0.04866 0.00000 0.00000 0.01964
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||
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64 4S 0.00000 -1.59120 0.00000 0.00000 3.00059
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65 5PX -0.25318 0.00000 0.00000 -0.18658 0.00000
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||
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66 5PY 0.00000 0.00000 -0.18658 0.00000 0.00000
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67 5PZ 0.00000 -0.07224 0.00000 0.00000 -0.06791
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||
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68 6PX -0.32260 0.00000 0.00000 -0.22097 0.00000
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69 6PY 0.00000 0.00000 -0.22097 0.00000 0.00000
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||
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70 6PZ 0.00000 -0.19212 0.00000 0.00000 0.27292
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||
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71 7PX -0.24228 0.00000 0.00000 -0.48913 0.00000
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||
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72 7PY 0.00000 0.00000 -0.48913 0.00000 0.00000
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||
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73 7PZ 0.00000 -0.62972 0.00000 0.00000 0.89226
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74 8D 0 0.00000 -0.00151 0.00000 0.00000 0.00057
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75 8D+1 -0.00677 0.00000 0.00000 0.00807 0.00000
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76 8D-1 0.00000 0.00000 0.00807 0.00000 0.00000
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77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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79 9D 0 0.00000 -0.03705 0.00000 0.00000 0.20336
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||
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80 9D+1 -0.02204 0.00000 0.00000 0.01101 0.00000
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||
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81 9D-1 0.00000 0.00000 0.01101 0.00000 0.00000
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82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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84 10F 0 0.00000 0.00033 0.00000 0.00000 0.02207
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||
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85 10F+1 -0.00461 0.00000 0.00000 0.00119 0.00000
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||
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86 10F-1 0.00000 0.00000 0.00119 0.00000 0.00000
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||
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87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V
|
||
|
Eigenvalues -- 0.39516 0.39516 0.54763 0.65889 0.71728
|
||
|
1 1 C 1S 0.00000 0.00000 0.15069 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.41551 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.19149 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 3.14897 0.00000 0.00000
|
||
|
5 5PX -0.23444 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.23444 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.09873 0.00000
|
||
|
8 6PX -0.85062 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.85062 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 2.70216 0.00000
|
||
|
11 7PX 1.31126 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 1.31126 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.30676 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.06056 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 -0.00230
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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 0.00000 1.21879 0.00000 0.00000
|
||
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.87184
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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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||
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24 10F 0 0.00000 0.00000 0.00000 0.20522 0.00000
|
||
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25 10F+1 -0.01460 0.00000 0.00000 0.00000 0.00000
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||
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26 10F-1 0.00000 -0.01460 0.00000 0.00000 0.00000
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||
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27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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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 O 1S 0.00000 0.00000 -0.05013 -0.00486 0.00000
|
||
|
32 2S 0.00000 0.00000 0.10239 -0.10513 0.00000
|
||
|
33 3S 0.00000 0.00000 0.03710 0.01934 0.00000
|
||
|
34 4S 0.00000 0.00000 -1.94931 -1.78636 0.00000
|
||
|
35 5PX 0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00115 0.00000 0.00000 -0.13823
|
||
|
37 5PZ 0.00000 0.00000 -0.21363 -0.05828 0.00000
|
||
|
38 6PX 0.01796 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.01796 0.00000 0.00000 -0.36002
|
||
|
40 6PZ 0.00000 0.00000 -0.07965 0.29737 0.00000
|
||
|
41 7PX -0.08641 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 -0.08641 0.00000 0.00000 1.26148
|
||
|
43 7PZ 0.00000 0.00000 0.51647 1.83923 0.00000
|
||
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44 8D 0 0.00000 0.00000 -0.00139 0.02589 0.00000
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||
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45 8D+1 0.00785 0.00000 0.00000 0.00000 0.00000
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||
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46 8D-1 0.00000 0.00785 0.00000 0.00000 0.02929
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||
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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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||
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49 9D 0 0.00000 0.00000 -0.08780 -0.26872 0.00000
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||
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50 9D+1 0.01495 0.00000 0.00000 0.00000 0.00000
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||
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51 9D-1 0.00000 0.01495 0.00000 0.00000 -0.11716
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||
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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54 10F 0 0.00000 0.00000 -0.00285 0.02687 0.00000
|
||
|
55 10F+1 0.00232 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00232 0.00000 0.00000 0.00733
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||
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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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||
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 O 1S 0.00000 0.00000 -0.05013 0.00486 0.00000
|
||
|
62 2S 0.00000 0.00000 0.10239 0.10513 0.00000
|
||
|
63 3S 0.00000 0.00000 0.03710 -0.01934 0.00000
|
||
|
64 4S 0.00000 0.00000 -1.94931 1.78636 0.00000
|
||
|
65 5PX 0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00115 0.00000 0.00000 0.13823
|
||
|
67 5PZ 0.00000 0.00000 0.21363 -0.05828 0.00000
|
||
|
68 6PX 0.01796 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.01796 0.00000 0.00000 0.36002
|
||
|
70 6PZ 0.00000 0.00000 0.07965 0.29737 0.00000
|
||
|
71 7PX -0.08641 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 -0.08641 0.00000 0.00000 -1.26148
|
||
|
73 7PZ 0.00000 0.00000 -0.51647 1.83923 0.00000
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||
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74 8D 0 0.00000 0.00000 -0.00139 -0.02589 0.00000
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75 8D+1 -0.00785 0.00000 0.00000 0.00000 0.00000
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||
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76 8D-1 0.00000 -0.00785 0.00000 0.00000 0.02929
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||
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77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
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79 9D 0 0.00000 0.00000 -0.08780 0.26872 0.00000
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||
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80 9D+1 -0.01495 0.00000 0.00000 0.00000 0.00000
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||
|
81 9D-1 0.00000 -0.01495 0.00000 0.00000 -0.11716
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||
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82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
84 10F 0 0.00000 0.00000 0.00285 0.02687 0.00000
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||
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85 10F+1 0.00232 0.00000 0.00000 0.00000 0.00000
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||
|
86 10F-1 0.00000 0.00232 0.00000 0.00000 -0.00733
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||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(PIG)--V (SGG)--V (DLTG)-- (DLTG)-- (PIU)--V
|
||
|
Eigenvalues -- 0.71728 0.72758 0.75676 0.75676 0.94948
|
||
|
1 1 C 1S 0.00000 0.00930 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.91214 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.36845 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.20290 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.10540
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.11674
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -1.30823
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.02097 0.00000 0.00000 0.00000
|
||
|
15 8D+1 -0.00230 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 -0.02040 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.02040 0.00000
|
||
|
19 9D 0 0.00000 -0.23111 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.87184 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 0.96971 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.96971 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 -0.08569
|
||
|
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 O 1S 0.00000 0.04357 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 -0.10614 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.02425 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.15580 0.00000 0.00000 0.00000
|
||
|
35 5PX -0.13823 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 -0.17333
|
||
|
37 5PZ 0.00000 -0.08524 0.00000 0.00000 0.00000
|
||
|
38 6PX -0.36002 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.55195
|
||
|
40 6PZ 0.00000 -0.42396 0.00000 0.00000 0.00000
|
||
|
41 7PX 1.26148 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 1.43465
|
||
|
43 7PZ 0.00000 1.16805 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.02390 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.02929 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.01284
|
||
|
47 8D+2 0.00000 0.00000 0.00858 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00858 0.00000
|
||
|
49 9D 0 0.00000 -0.01600 0.00000 0.00000 0.00000
|
||
|
50 9D+1 -0.11716 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.04183
|
||
|
52 9D+2 0.00000 0.00000 0.06270 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.06270 0.00000
|
||
|
54 10F 0 0.00000 0.00933 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00733 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.01744
|
||
|
57 10F+2 0.00000 0.00000 0.00071 0.00000 0.00000
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.00071 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 O 1S 0.00000 0.04357 0.00000 0.00000 0.00000
|
||
|
62 2S 0.00000 -0.10614 0.00000 0.00000 0.00000
|
||
|
63 3S 0.00000 -0.02425 0.00000 0.00000 0.00000
|
||
|
64 4S 0.00000 -0.15580 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.13823 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 -0.17333
|
||
|
67 5PZ 0.00000 0.08524 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.36002 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 -0.55195
|
||
|
70 6PZ 0.00000 0.42396 0.00000 0.00000 0.00000
|
||
|
71 7PX -1.26148 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 1.43465
|
||
|
73 7PZ 0.00000 -1.16805 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.02390 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.02929 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01284
|
||
|
77 8D+2 0.00000 0.00000 0.00858 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00858 0.00000
|
||
|
79 9D 0 0.00000 -0.01600 0.00000 0.00000 0.00000
|
||
|
80 9D+1 -0.11716 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.04183
|
||
|
82 9D+2 0.00000 0.00000 0.06270 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.06270 0.00000
|
||
|
84 10F 0 0.00000 -0.00933 0.00000 0.00000 0.00000
|
||
|
85 10F+1 -0.00733 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.01744
|
||
|
87 10F+2 0.00000 0.00000 -0.00071 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 -0.00071 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(PIU)--V (PIG)--V (PIG)--V (SGU)--V (SGG)--V
|
||
|
Eigenvalues -- 0.94948 1.21951 1.21951 1.27743 1.28637
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07199
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.11906
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.31339
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.02814
|
||
|
5 5PX 0.10540 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.60967 0.00000
|
||
|
8 6PX -0.11674 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -1.07008 0.00000
|
||
|
11 7PX -1.30823 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.19840 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.07097
|
||
|
15 8D+1 0.00000 0.00324 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00324 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 1.71532
|
||
|
20 9D+1 0.00000 1.39550 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 1.39550 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 -0.26382 0.00000
|
||
|
25 10F+1 -0.08569 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 O 1S 0.00000 0.00000 0.00000 0.07199 -0.01790
|
||
|
32 2S 0.00000 0.00000 0.00000 -0.23766 0.42027
|
||
|
33 3S 0.00000 0.00000 0.00000 -0.11191 0.08579
|
||
|
34 4S 0.00000 0.00000 0.00000 1.13256 -3.68292
|
||
|
35 5PX -0.17333 -0.14561 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 -0.14561 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.26051 0.09146
|
||
|
38 6PX -0.55195 -0.45598 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 -0.45598 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.04477 0.49744
|
||
|
41 7PX 1.43465 -0.30021 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 -0.30021 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 -0.73984 0.86622
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.01640 0.00733
|
||
|
45 8D+1 0.01284 -0.02281 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.02281 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.42683 0.19674
|
||
|
50 9D+1 -0.04183 -0.06065 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.06065 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 -0.03369 -0.01845
|
||
|
55 10F+1 0.01744 -0.00588 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 -0.00588 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 O 1S 0.00000 0.00000 0.00000 -0.07199 -0.01790
|
||
|
62 2S 0.00000 0.00000 0.00000 0.23766 0.42027
|
||
|
63 3S 0.00000 0.00000 0.00000 0.11191 0.08579
|
||
|
64 4S 0.00000 0.00000 0.00000 -1.13256 -3.68292
|
||
|
65 5PX -0.17333 0.14561 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.14561 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.26051 -0.09146
|
||
|
68 6PX -0.55195 0.45598 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.45598 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.04477 -0.49744
|
||
|
71 7PX 1.43465 0.30021 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.30021 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 -0.73984 -0.86622
|
||
|
74 8D 0 0.00000 0.00000 0.00000 -0.01640 0.00733
|
||
|
75 8D+1 -0.01284 -0.02281 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 -0.02281 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 -0.42683 0.19674
|
||
|
80 9D+1 0.04183 -0.06065 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 -0.06065 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 -0.03369 0.01845
|
||
|
85 10F+1 0.01744 0.00588 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(SGU)--V (DLTU)-- (DLTU)-- (DLTG)-- (DLTG)--
|
||
|
Eigenvalues -- 1.46310 1.63974 1.63974 1.92556 1.92556
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.08446 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -4.36141 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -3.29079 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 0.02030 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.02030
|
||
|
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 -0.54582 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.54582
|
||
|
24 10F 0 -0.64510 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 0.13996 0.00000 0.00000 0.00000
|
||
|
28 10F-2 0.00000 0.00000 0.13996 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 O 1S 0.05639 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S -0.61177 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S -0.23342 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 6.01766 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.04730 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -1.35360 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -1.17517 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.01369 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 -0.00818 0.00000 -0.00720 0.00000
|
||
|
48 8D-2 0.00000 0.00000 -0.00818 0.00000 -0.00720
|
||
|
49 9D 0 0.44943 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.66087 0.00000 0.77542 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.66087 0.00000 0.77542
|
||
|
54 10F 0 -0.06249 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 -0.00564 0.00000 -0.00185 0.00000
|
||
|
58 10F-2 0.00000 0.00000 -0.00564 0.00000 -0.00185
|
||
|
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 O 1S -0.05639 0.00000 0.00000 0.00000 0.00000
|
||
|
62 2S 0.61177 0.00000 0.00000 0.00000 0.00000
|
||
|
63 3S 0.23342 0.00000 0.00000 0.00000 0.00000
|
||
|
64 4S -6.01766 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ -0.04730 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ -1.35360 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ -1.17517 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 -0.01369 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00818 0.00000 -0.00720 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00818 0.00000 -0.00720
|
||
|
79 9D 0 -0.44943 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 -0.66087 0.00000 0.77542 0.00000
|
||
|
83 9D-2 0.00000 0.00000 -0.66087 0.00000 0.77542
|
||
|
84 10F 0 -0.06249 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 -0.00564 0.00000 0.00185 0.00000
|
||
|
88 10F-2 0.00000 0.00000 -0.00564 0.00000 0.00185
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(SGG)--V (PIU)--V (PIU)--V (SGU)--V (PIU)--V
|
||
|
Eigenvalues -- 1.98717 2.14218 2.14218 2.20723 2.27921
|
||
|
1 1 C 1S -0.15003 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.63549 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.35901 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 1.79325 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.90571 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.90571 0.00000 0.00000 -0.88273
|
||
|
7 5PZ 0.00000 0.00000 0.00000 -0.37937 0.00000
|
||
|
8 6PX 0.00000 0.00000 -0.30323 0.00000 0.00000
|
||
|
9 6PY 0.00000 -0.30323 0.00000 0.00000 1.92788
|
||
|
10 6PZ 0.00000 0.00000 0.00000 6.04378 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.62488 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.62488 0.00000 0.00000 -0.23406
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.40238 0.00000
|
||
|
14 8D 0 -0.24917 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 2.36151 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 0.25703 0.00000
|
||
|
25 10F+1 0.00000 0.00000 0.16639 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.16639 0.00000 0.00000 0.08703
|
||
|
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 O 1S -0.00449 0.00000 0.00000 -0.00440 0.00000
|
||
|
32 2S -0.95880 0.00000 0.00000 -0.50047 0.00000
|
||
|
33 3S -0.30610 0.00000 0.00000 -0.06758 0.00000
|
||
|
34 4S -1.06887 0.00000 0.00000 -3.65051 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.03272 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.03272 0.00000 0.00000 -0.00999
|
||
|
37 5PZ 0.13243 0.00000 0.00000 0.15612 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.03544 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.03544 0.00000 0.00000 -0.08164
|
||
|
40 6PZ 0.49693 0.00000 0.00000 1.26603 0.00000
|
||
|
41 7PX 0.00000 0.00000 -0.40476 0.00000 0.00000
|
||
|
42 7PY 0.00000 -0.40476 0.00000 0.00000 -0.41605
|
||
|
43 7PZ 0.03012 0.00000 0.00000 1.84107 0.00000
|
||
|
44 8D 0 0.00070 0.00000 0.00000 0.00308 0.00000
|
||
|
45 8D+1 0.00000 0.00000 -0.00074 0.00000 0.00000
|
||
|
46 8D-1 0.00000 -0.00074 0.00000 0.00000 -0.00407
|
||
|
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 -0.27833 0.00000 0.00000 -1.13894 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.66439 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.66439 0.00000 0.00000 0.77412
|
||
|
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 -0.04111 0.00000 0.00000 0.09132 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00644 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00644 0.00000 0.00000 -0.05210
|
||
|
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 O 1S -0.00449 0.00000 0.00000 0.00440 0.00000
|
||
|
62 2S -0.95880 0.00000 0.00000 0.50047 0.00000
|
||
|
63 3S -0.30610 0.00000 0.00000 0.06758 0.00000
|
||
|
64 4S -1.06887 0.00000 0.00000 3.65051 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.03272 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.03272 0.00000 0.00000 -0.00999
|
||
|
67 5PZ -0.13243 0.00000 0.00000 0.15612 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.03544 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.03544 0.00000 0.00000 -0.08164
|
||
|
70 6PZ -0.49693 0.00000 0.00000 1.26603 0.00000
|
||
|
71 7PX 0.00000 0.00000 -0.40476 0.00000 0.00000
|
||
|
72 7PY 0.00000 -0.40476 0.00000 0.00000 -0.41605
|
||
|
73 7PZ -0.03012 0.00000 0.00000 1.84107 0.00000
|
||
|
74 8D 0 0.00070 0.00000 0.00000 -0.00308 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00074 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00074 0.00000 0.00000 0.00407
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 -0.27833 0.00000 0.00000 1.13894 0.00000
|
||
|
80 9D+1 0.00000 0.00000 -0.66439 0.00000 0.00000
|
||
|
81 9D-1 0.00000 -0.66439 0.00000 0.00000 -0.77412
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.04111 0.00000 0.00000 0.09132 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00644 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00644 0.00000 0.00000 -0.05210
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(PIU)--V (PIG)--V (PIG)--V (SGG)--V (PHIU)--
|
||
|
Eigenvalues -- 2.27921 2.40841 2.40841 2.76224 2.84031
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.16046 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 1.79695 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.81640 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.52933 0.00000
|
||
|
5 5PX -0.88273 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 1.92788 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.23406 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.01153 0.00000
|
||
|
15 8D+1 0.00000 -0.30554 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.30554 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 -1.04657 0.00000
|
||
|
20 9D+1 0.00000 2.29667 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 2.29667 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 0.08703 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 0.99274
|
||
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 0.00000 0.00000 -0.00893 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.91977 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.38901 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 -1.64780 0.00000
|
||
|
35 5PX -0.00999 -0.11779 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 -0.11779 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.10549 0.00000
|
||
|
38 6PX -0.08164 -0.23989 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 -0.23989 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 -0.28782 0.00000
|
||
|
41 7PX -0.41605 -1.08127 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 -1.08127 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 1.30949 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 -0.00839 0.00000
|
||
|
45 8D+1 -0.00407 -0.00014 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 -0.93890 0.00000
|
||
|
50 9D+1 0.77412 1.06532 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 1.06532 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 0.02121 0.00000
|
||
|
55 10F+1 -0.05210 -0.03568 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 -0.03568 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 0.03927
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 O 1S 0.00000 0.00000 0.00000 -0.00893 0.00000
|
||
|
62 2S 0.00000 0.00000 0.00000 0.91977 0.00000
|
||
|
63 3S 0.00000 0.00000 0.00000 0.38901 0.00000
|
||
|
64 4S 0.00000 0.00000 0.00000 -1.64780 0.00000
|
||
|
65 5PX -0.00999 0.11779 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.11779 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 -0.10549 0.00000
|
||
|
68 6PX -0.08164 0.23989 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.23989 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.28782 0.00000
|
||
|
71 7PX -0.41605 1.08127 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 1.08127 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 -1.30949 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 -0.00839 0.00000
|
||
|
75 8D+1 0.00407 -0.00014 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 -0.93890 0.00000
|
||
|
80 9D+1 -0.77412 1.06532 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 1.06532 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 -0.02121 0.00000
|
||
|
85 10F+1 -0.05210 0.03568 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.03568 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.03927
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(PHIU)-- (SGU)--V (DLTG)-- (DLTG)-- (DLTU)--
|
||
|
Eigenvalues -- 2.84031 2.85486 3.13033 3.13033 3.21835
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 1.13716 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.91825 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.20087 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 1.16785 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 1.16785 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 -0.63348 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.63348 0.00000
|
||
|
24 10F 0 0.00000 0.24450 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 1.05147
|
||
|
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 0.99274 0.00000 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 0.01916 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.05001 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.01112 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.26970 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.13341 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 -0.10598 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.12322 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.01077 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00970 0.00000 0.01270
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00970 0.00000
|
||
|
49 9D 0 0.00000 -0.63737 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.02751 0.00000 -0.43699
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.02751 0.00000
|
||
|
54 10F 0 0.00000 -0.08739 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 -0.06451 0.00000 -0.08280
|
||
|
58 10F-2 0.00000 0.00000 0.00000 -0.06451 0.00000
|
||
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.03927 0.00000 0.00000 0.00000 0.00000
|
||
|
61 3 O 1S 0.00000 -0.01916 0.00000 0.00000 0.00000
|
||
|
62 2S 0.00000 -0.05001 0.00000 0.00000 0.00000
|
||
|
63 3S 0.00000 0.01112 0.00000 0.00000 0.00000
|
||
|
64 4S 0.00000 -0.26970 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.13341 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 -0.10598 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.12322 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 -0.01077 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00970 0.00000 -0.01270
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00970 0.00000
|
||
|
79 9D 0 0.00000 0.63737 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.02751 0.00000 0.43699
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.02751 0.00000
|
||
|
84 10F 0 0.00000 -0.08739 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.06451 0.00000 -0.08280
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.06451 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.03927 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(DLTU)-- (PIG)--V (PIG)--V (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 3.21835 3.33720 3.33720 3.85072 3.85072
|
||
|
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 0.00000 0.00000 -0.20939 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.20939
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 1.09162 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 1.09162
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.40054 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.40054
|
||
|
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 1.05932 0.00000 0.00000
|
||
|
16 8D-1 0.00000 1.05932 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 -0.30557 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.30557 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 1.27572 0.00000
|
||
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 1.27572
|
||
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 10F-2 1.05147 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 -0.27566 -0.58226 0.00000
|
||
|
36 5PY 0.00000 -0.27566 0.00000 0.00000 -0.58226
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.20840 0.12647 0.00000
|
||
|
39 6PY 0.00000 0.20840 0.00000 0.00000 0.12647
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 -0.09213 -0.66814 0.00000
|
||
|
42 7PY 0.00000 -0.09213 0.00000 0.00000 -0.66814
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 -0.04625 -0.07869 0.00000
|
||
|
46 8D-1 0.00000 -0.04625 0.00000 0.00000 -0.07869
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.01270 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.42503 0.75220 0.00000
|
||
|
51 9D-1 0.00000 0.42503 0.00000 0.00000 0.75220
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 -0.43699 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.11479 -0.07365 0.00000
|
||
|
56 10F-1 0.00000 0.11479 0.00000 0.00000 -0.07365
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F-2 -0.08280 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 O 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.27566 -0.58226 0.00000
|
||
|
66 5PY 0.00000 0.27566 0.00000 0.00000 -0.58226
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 -0.20840 0.12647 0.00000
|
||
|
69 6PY 0.00000 -0.20840 0.00000 0.00000 0.12647
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.09213 -0.66814 0.00000
|
||
|
72 7PY 0.00000 0.09213 0.00000 0.00000 -0.66814
|
||
|
73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 -0.04625 0.07869 0.00000
|
||
|
76 8D-1 0.00000 -0.04625 0.00000 0.00000 0.07869
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 -0.01270 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.42503 -0.75220 0.00000
|
||
|
81 9D-1 0.00000 0.42503 0.00000 0.00000 -0.75220
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.43699 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 -0.11479 -0.07365 0.00000
|
||
|
86 10F-1 0.00000 -0.11479 0.00000 0.00000 -0.07365
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 -0.08280 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(SGG)--V (SGG)--V (PIG)--V (PIG)--V (PIU)--V
|
||
|
Eigenvalues -- 3.93728 4.43987 4.44722 4.44722 4.62126
|
||
|
1 1 C 1S 0.16326 -0.42969 0.00000 0.00000 0.00000
|
||
|
2 2S -0.28340 -0.63653 0.00000 0.00000 0.00000
|
||
|
3 3S -0.90001 1.16425 0.00000 0.00000 0.00000
|
||
|
4 4S 1.28198 -0.21694 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.29429
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -1.22563
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.29555
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -1.38675 0.31650 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 -0.26162 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.26162 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 1.46867 -0.34291 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 -0.85294 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 -0.85294 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 -1.15811
|
||
|
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 O 1S -0.03322 0.03353 0.00000 0.00000 0.00000
|
||
|
32 2S -0.04954 0.09359 0.00000 0.00000 0.00000
|
||
|
33 3S -0.12734 0.00375 0.00000 0.00000 0.00000
|
||
|
34 4S -0.65052 0.10401 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 -0.82392 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 -0.82392 -0.62528
|
||
|
37 5PZ -0.35782 -0.69894 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 1.17146 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 1.17146 1.32873
|
||
|
40 6PZ 0.01463 0.94620 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 -0.02596 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 -0.02596 -0.26059
|
||
|
43 7PZ -0.17957 -0.33813 0.00000 0.00000 0.00000
|
||
|
44 8D 0 -0.13751 0.04820 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 -0.03368 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 -0.03368 0.14020
|
||
|
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 0.63916 -0.31579 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 -0.39657 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 -0.39657 -0.71101
|
||
|
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 -0.00278 -0.24504 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 -0.14707 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 -0.14707 -0.16479
|
||
|
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 O 1S -0.03322 0.03353 0.00000 0.00000 0.00000
|
||
|
62 2S -0.04954 0.09359 0.00000 0.00000 0.00000
|
||
|
63 3S -0.12734 0.00375 0.00000 0.00000 0.00000
|
||
|
64 4S -0.65052 0.10401 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.82392 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.82392 -0.62528
|
||
|
67 5PZ 0.35782 0.69894 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 -1.17146 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 -1.17146 1.32873
|
||
|
70 6PZ -0.01463 -0.94620 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.02596 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.02596 -0.26059
|
||
|
73 7PZ 0.17957 0.33813 0.00000 0.00000 0.00000
|
||
|
74 8D 0 -0.13751 0.04820 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 -0.03368 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 -0.03368 -0.14020
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.63916 -0.31579 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 -0.39657 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 -0.39657 0.71101
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00278 0.24504 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.14707 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.14707 -0.16479
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
(PIU)--V (SGU)--V (SGU)--V (PHIG)-- (PHIG)--
|
||
|
Eigenvalues -- 4.62126 5.02496 5.42196 5.50097 5.50097
|
||
|
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 0.29429 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 -0.33124 -0.25196 0.00000 0.00000
|
||
|
8 6PX -1.22563 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 9.35176 0.46283 0.00000 0.00000
|
||
|
11 7PX 0.29555 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 1.69760 -0.51950 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 2.08503 1.02417 0.00000 0.00000
|
||
|
25 10F+1 -1.15811 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 O 1S 0.00000 0.11148 -0.01212 0.00000 0.00000
|
||
|
32 2S 0.00000 -1.10366 -0.63369 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.80318 -0.33095 0.00000 0.00000
|
||
|
34 4S 0.00000 -5.62168 0.87083 0.00000 0.00000
|
||
|
35 5PX -0.62528 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 -0.58246 0.69746 0.00000 0.00000
|
||
|
38 6PX 1.32873 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 3.60445 -0.38749 0.00000 0.00000
|
||
|
41 7PX -0.26059 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 1.53922 -0.03735 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.06378 0.14267 0.00000 0.00000
|
||
|
45 8D+1 0.14020 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 -1.20912 0.00021 0.00000 0.00000
|
||
|
50 9D+1 -0.71101 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.15318 0.30464 0.00000 0.00000
|
||
|
55 10F+1 -0.16479 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 0.70711 0.00000
|
||
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.70711
|
||
|
61 3 O 1S 0.00000 -0.11148 0.01212 0.00000 0.00000
|
||
|
62 2S 0.00000 1.10366 0.63369 0.00000 0.00000
|
||
|
63 3S 0.00000 0.80318 0.33095 0.00000 0.00000
|
||
|
64 4S 0.00000 5.62168 -0.87083 0.00000 0.00000
|
||
|
65 5PX -0.62528 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 -0.58246 0.69746 0.00000 0.00000
|
||
|
68 6PX 1.32873 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 3.60445 -0.38749 0.00000 0.00000
|
||
|
71 7PX -0.26059 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 1.53922 -0.03735 0.00000 0.00000
|
||
|
74 8D 0 0.00000 -0.06378 -0.14267 0.00000 0.00000
|
||
|
75 8D+1 -0.14020 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 1.20912 -0.00021 0.00000 0.00000
|
||
|
80 9D+1 0.71101 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.15318 0.30464 0.00000 0.00000
|
||
|
85 10F+1 -0.16479 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 -0.70711 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 -0.70711
|
||
|
66 67 68 69 70
|
||
|
(PHIU)-- (PHIU)-- (DLTG)-- (DLTG)-- (DLTU)--
|
||
|
Eigenvalues -- 5.56916 5.56916 5.62558 5.62558 6.23802
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.20825 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.20825 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 0.05538 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.05538 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 0.56098
|
||
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 10F+3 -0.15894 0.00000 0.00000 0.00000 0.00000
|
||
|
30 10F-3 0.00000 -0.15894 0.00000 0.00000 0.00000
|
||
|
31 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 -0.08967 0.00000 -0.32710
|
||
|
48 8D-2 0.00000 0.00000 0.00000 -0.08967 0.00000
|
||
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00486 0.00000 -0.02157
|
||
|
53 9D-2 0.00000 0.00000 0.00000 0.00486 0.00000
|
||
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.71094 0.00000 0.70303
|
||
|
58 10F-2 0.00000 0.00000 0.00000 0.71094 0.00000
|
||
|
59 10F+3 0.70982 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-3 0.00000 0.70982 0.00000 0.00000 0.00000
|
||
|
61 3 O 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 -0.08967 0.00000 0.32710
|
||
|
78 8D-2 0.00000 0.00000 0.00000 -0.08967 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00486 0.00000 0.02157
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00486 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 -0.71094 0.00000 0.70303
|
||
|
88 10F-2 0.00000 0.00000 0.00000 -0.71094 0.00000
|
||
|
89 10F+3 0.70982 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.70982 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (DLTU)--
|
||
|
Eigenvalues -- 6.23802 6.40485 6.60610 6.60610 6.78200
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.78794 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 -0.18606 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.38440 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 0.78320 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.78320 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 -0.29600 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -0.29600 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 0.12108 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 0.38510
|
||
|
28 10F-2 0.56098 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 O 1S 0.00000 0.07563 0.00000 0.00000 0.00000
|
||
|
32 2S 0.00000 0.20078 0.00000 0.00000 0.00000
|
||
|
33 3S 0.00000 -0.11341 0.00000 0.00000 0.00000
|
||
|
34 4S 0.00000 -0.47588 0.00000 0.00000 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.10931 0.00000
|
||
|
36 5PY 0.00000 0.00000 0.10931 0.00000 0.00000
|
||
|
37 5PZ 0.00000 -0.19798 0.00000 0.00000 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 -0.18018 0.00000
|
||
|
39 6PY 0.00000 0.00000 -0.18018 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.38828 0.00000 0.00000 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.12798 0.00000
|
||
|
42 7PY 0.00000 0.00000 0.12798 0.00000 0.00000
|
||
|
43 7PZ 0.00000 -0.04555 0.00000 0.00000 0.00000
|
||
|
44 8D 0 0.00000 -0.40631 0.00000 0.00000 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.43633 0.00000
|
||
|
46 8D-1 0.00000 0.00000 0.43633 0.00000 0.00000
|
||
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.76150
|
||
|
48 8D-2 -0.32710 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D 0 0.00000 -0.03997 0.00000 0.00000 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 -0.03391 0.00000
|
||
|
51 9D-1 0.00000 0.00000 -0.03391 0.00000 0.00000
|
||
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.50912
|
||
|
53 9D-2 -0.02157 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10F 0 0.00000 0.65352 0.00000 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 -0.65102 0.00000
|
||
|
56 10F-1 0.00000 0.00000 -0.65102 0.00000 0.00000
|
||
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.34795
|
||
|
58 10F-2 0.70303 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 O 1S 0.00000 -0.07563 0.00000 0.00000 0.00000
|
||
|
62 2S 0.00000 -0.20078 0.00000 0.00000 0.00000
|
||
|
63 3S 0.00000 0.11341 0.00000 0.00000 0.00000
|
||
|
64 4S 0.00000 0.47588 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 -0.10931 0.00000
|
||
|
66 5PY 0.00000 0.00000 -0.10931 0.00000 0.00000
|
||
|
67 5PZ 0.00000 -0.19798 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.18018 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.18018 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.38828 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 -0.12798 0.00000
|
||
|
72 7PY 0.00000 0.00000 -0.12798 0.00000 0.00000
|
||
|
73 7PZ 0.00000 -0.04555 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.40631 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.43633 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.43633 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 -0.76150
|
||
|
78 8D-2 0.32710 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.03997 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 -0.03391 0.00000
|
||
|
81 9D-1 0.00000 0.00000 -0.03391 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.50912
|
||
|
83 9D-2 0.02157 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.65352 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.65102 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.65102 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.34795
|
||
|
88 10F-2 0.70303 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
(DLTU)-- (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 6.78200 6.78269 6.78269 7.03313 7.03313
|
||
|
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 0.00000 0.00000 0.00000 -0.03150
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.03150 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.77618
|
||
|
9 6PY 0.00000 0.00000 0.00000 -0.77618 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.10677
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.10677 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
|
||
|
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26 10F-1 0.00000 0.00000 0.00000 -0.26845 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 0.38510 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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36 5PY 0.00000 0.00000 0.00000 -0.04797 0.00000
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37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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38 6PX 0.00000 0.00000 0.00000 0.00000 0.17700
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39 6PY 0.00000 0.00000 0.00000 0.17700 0.00000
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40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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41 7PX 0.00000 0.00000 0.00000 0.00000 0.27745
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42 7PY 0.00000 0.00000 0.00000 0.27745 0.00000
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43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.81185
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46 8D-1 0.00000 0.00000 0.00000 0.81185 0.00000
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48 8D-2 0.76150 0.00000 0.82902 0.00000 0.00000
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49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.78223
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51 9D-1 0.00000 0.00000 0.00000 -0.78223 0.00000
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57 10F+2 0.00000 0.09704 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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64 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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66 5PY 0.00000 0.00000 0.00000 -0.04797 0.00000
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67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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68 6PX 0.00000 0.00000 0.00000 0.00000 0.17700
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69 6PY 0.00000 0.00000 0.00000 0.17700 0.00000
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70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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71 7PX 0.00000 0.00000 0.00000 0.00000 0.27745
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72 7PY 0.00000 0.00000 0.00000 0.27745 0.00000
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73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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75 8D+1 0.00000 0.00000 0.00000 0.00000 -0.81185
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76 8D-1 0.00000 0.00000 0.00000 -0.81185 0.00000
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77 8D+2 0.00000 0.82902 0.00000 0.00000 0.00000
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78 8D-2 -0.76150 0.00000 0.82902 0.00000 0.00000
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79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 9D+1 0.00000 0.00000 0.00000 0.00000 0.78223
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81 9D-1 0.00000 0.00000 0.00000 0.78223 0.00000
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83 9D-2 0.50912 0.00000 -0.47591 0.00000 0.00000
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84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F+1 0.00000 0.00000 0.00000 0.00000 0.34222
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86 10F-1 0.00000 0.00000 0.00000 0.34222 0.00000
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90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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81 82 83 84 85
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||
|
(SGG)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 7.12563 7.33002 7.45453 7.45453 7.80965
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||
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1 1 C 1S -0.28860 -0.61254 0.00000 0.00000 0.00000
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||
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2 2S -0.23532 -0.70756 0.00000 0.00000 0.00000
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3 3S 0.78304 2.26378 0.00000 0.00000 0.00000
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4 4S -0.25250 -0.94848 0.00000 0.00000 0.00000
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7 5PZ 0.00000 0.00000 0.00000 0.00000 0.86642
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9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.85086
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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19 9D 0 -0.67559 -1.28109 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 O 1S 0.23550 -0.06180 0.00000 0.00000 -0.19685
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32 2S 0.53879 0.07621 0.00000 0.00000 -0.03765
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33 3S -0.37437 0.36233 0.00000 0.00000 0.69259
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34 4S -0.07007 0.47270 0.00000 0.00000 0.12700
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35 5PX 0.00000 0.00000 0.00000 0.19953 0.00000
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36 5PY 0.00000 0.00000 0.19953 0.00000 0.00000
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37 5PZ -0.10208 -0.22916 0.00000 0.00000 -0.32344
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38 6PX 0.00000 0.00000 0.00000 -0.48438 0.00000
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39 6PY 0.00000 0.00000 -0.48438 0.00000 0.00000
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40 6PZ 0.36641 0.40177 0.00000 0.00000 -0.00931
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41 7PX 0.00000 0.00000 0.00000 -0.46908 0.00000
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42 7PY 0.00000 0.00000 -0.46908 0.00000 0.00000
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43 7PZ -0.03549 0.09589 0.00000 0.00000 0.29818
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44 8D 0 -0.71076 0.39764 0.00000 0.00000 0.76167
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.98950 0.00000
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51 9D-1 0.00000 0.00000 0.98950 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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55 10F+1 0.00000 0.00000 0.00000 -0.47431 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 O 1S 0.23550 -0.06180 0.00000 0.00000 0.19685
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62 2S 0.53879 0.07621 0.00000 0.00000 0.03765
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63 3S -0.37437 0.36233 0.00000 0.00000 -0.69259
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64 4S -0.07007 0.47270 0.00000 0.00000 -0.12700
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65 5PX 0.00000 0.00000 0.00000 -0.19953 0.00000
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66 5PY 0.00000 0.00000 -0.19953 0.00000 0.00000
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67 5PZ 0.10208 0.22916 0.00000 0.00000 -0.32344
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68 6PX 0.00000 0.00000 0.00000 0.48438 0.00000
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69 6PY 0.00000 0.00000 0.48438 0.00000 0.00000
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70 6PZ -0.36641 -0.40177 0.00000 0.00000 -0.00931
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71 7PX 0.00000 0.00000 0.00000 0.46908 0.00000
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72 7PY 0.00000 0.00000 0.46908 0.00000 0.00000
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73 7PZ 0.03549 -0.09589 0.00000 0.00000 0.29818
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74 8D 0 -0.71076 0.39764 0.00000 0.00000 -0.76167
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75 8D+1 0.00000 0.00000 0.00000 -0.76927 0.00000
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76 8D-1 0.00000 0.00000 -0.76927 0.00000 0.00000
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77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 9D 0 0.04171 -0.86990 0.00000 0.00000 0.72207
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80 9D+1 0.00000 0.00000 0.00000 0.98950 0.00000
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81 9D-1 0.00000 0.00000 0.98950 0.00000 0.00000
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82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F 0 -0.36517 -0.76307 0.00000 0.00000 0.33806
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85 10F+1 0.00000 0.00000 0.00000 0.47431 0.00000
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86 10F-1 0.00000 0.00000 0.47431 0.00000 0.00000
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87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
86 87 88 89 90
|
||
|
(PIU)--V (PIU)--V (SGG)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- 7.87496 7.87496 8.10756 13.70421 15.17299
|
||
|
1 1 C 1S 0.00000 0.00000 1.26804 1.17415 0.00000
|
||
|
2 2S 0.00000 0.00000 6.40141 6.63488 0.00000
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||
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3 3S 0.00000 0.00000 -0.92477 -1.28063 0.00000
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||
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4 4S 0.00000 0.00000 2.91730 2.02508 0.00000
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5 5PX 0.00000 -0.15693 0.00000 0.00000 0.00000
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6 5PY -0.15693 0.00000 0.00000 0.00000 0.00000
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7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.54460
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8 6PX 0.00000 2.34812 0.00000 0.00000 0.00000
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9 6PY 2.34812 0.00000 0.00000 0.00000 0.00000
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10 6PZ 0.00000 0.00000 0.00000 0.00000 11.24430
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||
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11 7PX 0.00000 -0.16439 0.00000 0.00000 0.00000
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||
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12 7PY -0.16439 0.00000 0.00000 0.00000 0.00000
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13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.32458
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14 8D 0 0.00000 0.00000 1.06056 1.71157 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 0.00000
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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 0.00000 0.00000 0.81376 2.57382 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 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 0.00000 0.00000 0.00000 0.00000 2.87724
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25 10F+1 0.00000 2.24294 0.00000 0.00000 0.00000
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26 10F-1 2.24294 0.00000 0.00000 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 O 1S 0.00000 0.00000 0.51848 -0.94195 -1.30155
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32 2S 0.00000 0.00000 1.31481 -3.34778 -5.46142
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33 3S 0.00000 0.00000 -0.85011 1.69857 1.61483
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34 4S 0.00000 0.00000 -4.83022 -2.52615 -2.51012
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35 5PX 0.00000 0.37849 0.00000 0.00000 0.00000
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36 5PY 0.37849 0.00000 0.00000 0.00000 0.00000
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37 5PZ 0.00000 0.00000 -0.39179 -0.52228 -0.22330
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38 6PX 0.00000 -1.51289 0.00000 0.00000 0.00000
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39 6PY -1.51289 0.00000 0.00000 0.00000 0.00000
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40 6PZ 0.00000 0.00000 1.49087 2.52878 3.97911
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41 7PX 0.00000 -0.19197 0.00000 0.00000 0.00000
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42 7PY -0.19197 0.00000 0.00000 0.00000 0.00000
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43 7PZ 0.00000 0.00000 1.92752 0.84456 1.33100
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51 9D-1 1.26950 0.00000 0.00000 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 0.00000 0.00000 0.33082 0.37889 0.17546
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55 10F+1 0.00000 -1.00594 0.00000 0.00000 0.00000
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56 10F-1 -1.00594 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 O 1S 0.00000 0.00000 0.51848 -0.94195 1.30155
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62 2S 0.00000 0.00000 1.31481 -3.34778 5.46142
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||
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63 3S 0.00000 0.00000 -0.85011 1.69857 -1.61483
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64 4S 0.00000 0.00000 -4.83022 -2.52615 2.51012
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65 5PX 0.00000 0.37849 0.00000 0.00000 0.00000
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66 5PY 0.37849 0.00000 0.00000 0.00000 0.00000
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69 6PY -1.51289 0.00000 0.00000 0.00000 0.00000
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70 6PZ 0.00000 0.00000 -1.49087 -2.52878 3.97911
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72 7PY -0.19197 0.00000 0.00000 0.00000 0.00000
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85 10F+1 0.00000 -1.00594 0.00000 0.00000 0.00000
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||
|
86 10F-1 -1.00594 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99491
|
||
|
2 2S -0.09532 0.20648
|
||
|
3 3S 0.01807 0.05348 0.01580
|
||
|
4 4S -0.01284 0.02868 0.00729 0.00494
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03779
|
||
|
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 0.04993
|
||
|
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 0.01443
|
||
|
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 -0.00539 0.01630 0.00425 0.00267 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 -0.00594 0.00943 0.00221 0.00229 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 0.00377
|
||
|
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 O 1S 0.00781 -0.01076 -0.00240 -0.00650 0.00000
|
||
|
32 2S -0.01548 0.02233 0.00371 0.01447 0.00000
|
||
|
33 3S -0.00350 0.00459 0.00058 0.00384 0.00000
|
||
|
34 4S 0.01457 -0.04142 -0.01213 0.00160 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.03898
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.03269 -0.08183 -0.02185 -0.00877 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.04951
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.03875 -0.09644 -0.02576 -0.01017 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02998
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.01533 -0.04110 -0.01124 -0.00307 0.00000
|
||
|
44 8D 0 -0.00196 0.00479 0.00126 0.00064 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00172
|
||
|
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 -0.00349 0.00742 0.00194 0.00090 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00397
|
||
|
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 0.00077 -0.00178 -0.00046 -0.00025 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
||
|
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 O 1S 0.00781 -0.01076 -0.00240 -0.00650 0.00000
|
||
|
62 2S -0.01548 0.02233 0.00371 0.01447 0.00000
|
||
|
63 3S -0.00350 0.00459 0.00058 0.00384 0.00000
|
||
|
64 4S 0.01457 -0.04142 -0.01213 0.00160 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.03898
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ -0.03269 0.08183 0.02185 0.00877 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.04951
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ -0.03875 0.09644 0.02576 0.01017 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.02998
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ -0.01533 0.04110 0.01124 0.00307 0.00000
|
||
|
74 8D 0 -0.00196 0.00479 0.00126 0.00064 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00172
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 -0.00349 0.00742 0.00194 0.00090 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00397
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 -0.00077 0.00178 0.00046 0.00025 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.03779
|
||
|
7 5PZ 0.00000 0.07490
|
||
|
8 6PX 0.00000 0.00000 0.06598
|
||
|
9 6PY 0.04993 0.00000 0.00000 0.06598
|
||
|
10 6PZ 0.00000 0.06299 0.00000 0.00000 0.05334
|
||
|
11 7PX 0.00000 0.00000 0.01907 0.00000 0.00000
|
||
|
12 7PY 0.01443 0.00000 0.00000 0.01907 0.00000
|
||
|
13 7PZ 0.00000 -0.00678 0.00000 0.00000 -0.00621
|
||
|
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 0.00252 0.00000 0.00000 0.00211
|
||
|
25 10F+1 0.00000 0.00000 0.00498 0.00000 0.00000
|
||
|
26 10F-1 0.00377 0.00000 0.00000 0.00498 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 O 1S 0.00000 -0.01253 0.00000 0.00000 -0.00720
|
||
|
32 2S 0.00000 0.02634 0.00000 0.00000 0.01526
|
||
|
33 3S 0.00000 0.00559 0.00000 0.00000 0.00281
|
||
|
34 4S 0.00000 -0.00164 0.00000 0.00000 -0.00618
|
||
|
35 5PX 0.00000 0.00000 0.05150 0.00000 0.00000
|
||
|
36 5PY 0.03898 0.00000 0.00000 0.05150 0.00000
|
||
|
37 5PZ 0.00000 -0.05556 0.00000 0.00000 -0.04866
|
||
|
38 6PX 0.00000 0.00000 0.06542 0.00000 0.00000
|
||
|
39 6PY 0.04951 0.00000 0.00000 0.06542 0.00000
|
||
|
40 6PZ 0.00000 -0.07069 0.00000 0.00000 -0.06172
|
||
|
41 7PX 0.00000 0.00000 0.03961 0.00000 0.00000
|
||
|
42 7PY 0.02998 0.00000 0.00000 0.03961 0.00000
|
||
|
43 7PZ 0.00000 -0.03439 0.00000 0.00000 -0.03057
|
||
|
44 8D 0 0.00000 0.00334 0.00000 0.00000 0.00284
|
||
|
45 8D+1 0.00000 0.00000 -0.00228 0.00000 0.00000
|
||
|
46 8D-1 -0.00172 0.00000 0.00000 -0.00228 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 0.00899 0.00000 0.00000 0.00762
|
||
|
50 9D+1 0.00000 0.00000 -0.00525 0.00000 0.00000
|
||
|
51 9D-1 -0.00397 0.00000 0.00000 -0.00525 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 -0.00203 0.00000 0.00000 -0.00172
|
||
|
55 10F+1 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
56 10F-1 0.00084 0.00000 0.00000 0.00111 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 O 1S 0.00000 0.01253 0.00000 0.00000 0.00720
|
||
|
62 2S 0.00000 -0.02634 0.00000 0.00000 -0.01526
|
||
|
63 3S 0.00000 -0.00559 0.00000 0.00000 -0.00281
|
||
|
64 4S 0.00000 0.00164 0.00000 0.00000 0.00618
|
||
|
65 5PX 0.00000 0.00000 0.05150 0.00000 0.00000
|
||
|
66 5PY 0.03898 0.00000 0.00000 0.05150 0.00000
|
||
|
67 5PZ 0.00000 -0.05556 0.00000 0.00000 -0.04866
|
||
|
68 6PX 0.00000 0.00000 0.06542 0.00000 0.00000
|
||
|
69 6PY 0.04951 0.00000 0.00000 0.06542 0.00000
|
||
|
70 6PZ 0.00000 -0.07069 0.00000 0.00000 -0.06172
|
||
|
71 7PX 0.00000 0.00000 0.03961 0.00000 0.00000
|
||
|
72 7PY 0.02998 0.00000 0.00000 0.03961 0.00000
|
||
|
73 7PZ 0.00000 -0.03439 0.00000 0.00000 -0.03057
|
||
|
74 8D 0 0.00000 -0.00334 0.00000 0.00000 -0.00284
|
||
|
75 8D+1 0.00000 0.00000 0.00228 0.00000 0.00000
|
||
|
76 8D-1 0.00172 0.00000 0.00000 0.00228 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 -0.00899 0.00000 0.00000 -0.00762
|
||
|
80 9D+1 0.00000 0.00000 0.00525 0.00000 0.00000
|
||
|
81 9D-1 0.00397 0.00000 0.00000 0.00525 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 -0.00203 0.00000 0.00000 -0.00172
|
||
|
85 10F+1 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
86 10F-1 0.00084 0.00000 0.00000 0.00111 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00551
|
||
|
12 7PY 0.00000 0.00551
|
||
|
13 7PZ 0.00000 0.00000 0.00133
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00146
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00166
|
||
|
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 0.00116 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00279
|
||
|
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 -0.00021 0.00000 0.00000
|
||
|
25 10F+1 0.00144 0.00000 0.00000 0.00000 0.00000
|
||
|
26 10F-1 0.00000 0.00144 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 O 1S 0.00000 0.00000 -0.00358 -0.00246 0.00000
|
||
|
32 2S 0.00000 0.00000 0.00729 0.00657 0.00000
|
||
|
33 3S 0.00000 0.00000 0.00214 0.00174 0.00000
|
||
|
34 4S 0.00000 0.00000 0.00689 -0.00016 0.00000
|
||
|
35 5PX 0.01488 0.00000 0.00000 0.00000 0.01031
|
||
|
36 5PY 0.00000 0.01488 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.00000 0.00000 0.00774 -0.00537 0.00000
|
||
|
38 6PX 0.01891 0.00000 0.00000 0.00000 0.01313
|
||
|
39 6PY 0.00000 0.01891 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.00000 0.00000 0.00958 -0.00625 0.00000
|
||
|
41 7PX 0.01145 0.00000 0.00000 0.00000 0.00986
|
||
|
42 7PY 0.00000 0.01145 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.00000 0.00000 0.00542 -0.00213 0.00000
|
||
|
44 8D 0 0.00000 0.00000 -0.00034 0.00037 0.00000
|
||
|
45 8D+1 -0.00066 0.00000 0.00000 0.00000 -0.00028
|
||
|
46 8D-1 0.00000 -0.00066 0.00000 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
|
||
|
49 9D 0 0.00000 0.00000 -0.00091 0.00053 0.00000
|
||
|
50 9D+1 -0.00152 0.00000 0.00000 0.00000 -0.00090
|
||
|
51 9D-1 0.00000 -0.00152 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 0.00019 -0.00014 0.00000
|
||
|
55 10F+1 0.00032 0.00000 0.00000 0.00000 0.00019
|
||
|
56 10F-1 0.00000 0.00032 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 O 1S 0.00000 0.00000 0.00358 -0.00246 0.00000
|
||
|
62 2S 0.00000 0.00000 -0.00729 0.00657 0.00000
|
||
|
63 3S 0.00000 0.00000 -0.00214 0.00174 0.00000
|
||
|
64 4S 0.00000 0.00000 -0.00689 -0.00016 0.00000
|
||
|
65 5PX 0.01488 0.00000 0.00000 0.00000 -0.01031
|
||
|
66 5PY 0.00000 0.01488 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00774 0.00537 0.00000
|
||
|
68 6PX 0.01891 0.00000 0.00000 0.00000 -0.01313
|
||
|
69 6PY 0.00000 0.01891 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00958 0.00625 0.00000
|
||
|
71 7PX 0.01145 0.00000 0.00000 0.00000 -0.00986
|
||
|
72 7PY 0.00000 0.01145 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00542 0.00213 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00034 0.00037 0.00000
|
||
|
75 8D+1 0.00066 0.00000 0.00000 0.00000 -0.00028
|
||
|
76 8D-1 0.00000 0.00066 0.00000 0.00000 0.00000
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||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00091 0.00053 0.00000
|
||
|
80 9D+1 0.00152 0.00000 0.00000 0.00000 -0.00090
|
||
|
81 9D-1 0.00000 0.00152 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00019 0.00014 0.00000
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||
|
85 10F+1 0.00032 0.00000 0.00000 0.00000 -0.00019
|
||
|
86 10F-1 0.00000 0.00032 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 5PY 0.10430
|
||
|
67 5PZ 0.00000 0.09107
|
||
|
68 6PX 0.00000 0.00000 0.16894
|
||
|
69 6PY 0.13274 0.00000 0.00000 0.16894
|
||
|
70 6PZ 0.00000 0.11158 0.00000 0.00000 0.13694
|
||
|
71 7PX 0.00000 0.00000 0.11743 0.00000 0.00000
|
||
|
72 7PY 0.09226 0.00000 0.00000 0.11743 0.00000
|
||
|
73 7PZ 0.00000 0.05780 0.00000 0.00000 0.07093
|
||
|
74 8D 0 0.00000 0.00460 0.00000 0.00000 0.00565
|
||
|
75 8D+1 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
76 8D-1 0.00349 0.00000 0.00000 0.00444 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.01031 0.00000 0.00000 0.01280
|
||
|
80 9D+1 0.00000 0.00000 0.01231 0.00000 0.00000
|
||
|
81 9D-1 0.00967 0.00000 0.00000 0.01231 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00224 0.00000 0.00000 0.00279
|
||
|
85 10F+1 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
86 10F-1 0.00203 0.00000 0.00000 0.00259 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 7PX 0.08248
|
||
|
72 7PY 0.00000 0.08248
|
||
|
73 7PZ 0.00000 0.00000 0.03879
|
||
|
74 8D 0 0.00000 0.00000 0.00269 0.00026
|
||
|
75 8D+1 0.00301 0.00000 0.00000 0.00000 0.00012
|
||
|
76 8D-1 0.00000 0.00301 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00626 0.00058 0.00000
|
||
|
80 9D+1 0.00849 0.00000 0.00000 0.00000 0.00033
|
||
|
81 9D-1 0.00000 0.00849 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00131 0.00013 0.00000
|
||
|
85 10F+1 0.00178 0.00000 0.00000 0.00000 0.00007
|
||
|
86 10F-1 0.00000 0.00178 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 8D-1 0.00012
|
||
|
77 8D+2 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00137
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00090
|
||
|
81 9D-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
86 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 9D-1 0.00090
|
||
|
82 9D+2 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00007
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
86 10F-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 10F-1 0.00004
|
||
|
87 10F+2 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99491
|
||
|
2 2S -0.09532 0.20648
|
||
|
3 3S 0.01807 0.05348 0.01580
|
||
|
4 4S -0.01284 0.02868 0.00729 0.00494
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03779
|
||
|
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 0.04993
|
||
|
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 0.01443
|
||
|
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 -0.00539 0.01630 0.00425 0.00267 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 -0.00594 0.00943 0.00221 0.00229 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 0.00377
|
||
|
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 O 1S 0.00781 -0.01076 -0.00240 -0.00650 0.00000
|
||
|
32 2S -0.01548 0.02233 0.00371 0.01447 0.00000
|
||
|
33 3S -0.00350 0.00459 0.00058 0.00384 0.00000
|
||
|
34 4S 0.01457 -0.04142 -0.01213 0.00160 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.03898
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ 0.03269 -0.08183 -0.02185 -0.00877 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.04951
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ 0.03875 -0.09644 -0.02576 -0.01017 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02998
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ 0.01533 -0.04110 -0.01124 -0.00307 0.00000
|
||
|
44 8D 0 -0.00196 0.00479 0.00126 0.00064 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00172
|
||
|
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 -0.00349 0.00742 0.00194 0.00090 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00397
|
||
|
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 0.00077 -0.00178 -0.00046 -0.00025 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
||
|
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 O 1S 0.00781 -0.01076 -0.00240 -0.00650 0.00000
|
||
|
62 2S -0.01548 0.02233 0.00371 0.01447 0.00000
|
||
|
63 3S -0.00350 0.00459 0.00058 0.00384 0.00000
|
||
|
64 4S 0.01457 -0.04142 -0.01213 0.00160 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.03898
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ -0.03269 0.08183 0.02185 0.00877 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.04951
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ -0.03875 0.09644 0.02576 0.01017 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.02998
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ -0.01533 0.04110 0.01124 0.00307 0.00000
|
||
|
74 8D 0 -0.00196 0.00479 0.00126 0.00064 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00172
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 -0.00349 0.00742 0.00194 0.00090 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00397
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 -0.00077 0.00178 0.00046 0.00025 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00084
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.03779
|
||
|
7 5PZ 0.00000 0.07490
|
||
|
8 6PX 0.00000 0.00000 0.06598
|
||
|
9 6PY 0.04993 0.00000 0.00000 0.06598
|
||
|
10 6PZ 0.00000 0.06299 0.00000 0.00000 0.05334
|
||
|
11 7PX 0.00000 0.00000 0.01907 0.00000 0.00000
|
||
|
12 7PY 0.01443 0.00000 0.00000 0.01907 0.00000
|
||
|
13 7PZ 0.00000 -0.00678 0.00000 0.00000 -0.00621
|
||
|
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 0.00252 0.00000 0.00000 0.00211
|
||
|
25 10F+1 0.00000 0.00000 0.00498 0.00000 0.00000
|
||
|
26 10F-1 0.00377 0.00000 0.00000 0.00498 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 O 1S 0.00000 -0.01253 0.00000 0.00000 -0.00720
|
||
|
32 2S 0.00000 0.02634 0.00000 0.00000 0.01526
|
||
|
33 3S 0.00000 0.00559 0.00000 0.00000 0.00281
|
||
|
34 4S 0.00000 -0.00164 0.00000 0.00000 -0.00618
|
||
|
35 5PX 0.00000 0.00000 0.05150 0.00000 0.00000
|
||
|
36 5PY 0.03898 0.00000 0.00000 0.05150 0.00000
|
||
|
37 5PZ 0.00000 -0.05556 0.00000 0.00000 -0.04866
|
||
|
38 6PX 0.00000 0.00000 0.06542 0.00000 0.00000
|
||
|
39 6PY 0.04951 0.00000 0.00000 0.06542 0.00000
|
||
|
40 6PZ 0.00000 -0.07069 0.00000 0.00000 -0.06172
|
||
|
41 7PX 0.00000 0.00000 0.03961 0.00000 0.00000
|
||
|
42 7PY 0.02998 0.00000 0.00000 0.03961 0.00000
|
||
|
43 7PZ 0.00000 -0.03439 0.00000 0.00000 -0.03057
|
||
|
44 8D 0 0.00000 0.00334 0.00000 0.00000 0.00284
|
||
|
45 8D+1 0.00000 0.00000 -0.00228 0.00000 0.00000
|
||
|
46 8D-1 -0.00172 0.00000 0.00000 -0.00228 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 0.00899 0.00000 0.00000 0.00762
|
||
|
50 9D+1 0.00000 0.00000 -0.00525 0.00000 0.00000
|
||
|
51 9D-1 -0.00397 0.00000 0.00000 -0.00525 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 -0.00203 0.00000 0.00000 -0.00172
|
||
|
55 10F+1 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
56 10F-1 0.00084 0.00000 0.00000 0.00111 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 O 1S 0.00000 0.01253 0.00000 0.00000 0.00720
|
||
|
62 2S 0.00000 -0.02634 0.00000 0.00000 -0.01526
|
||
|
63 3S 0.00000 -0.00559 0.00000 0.00000 -0.00281
|
||
|
64 4S 0.00000 0.00164 0.00000 0.00000 0.00618
|
||
|
65 5PX 0.00000 0.00000 0.05150 0.00000 0.00000
|
||
|
66 5PY 0.03898 0.00000 0.00000 0.05150 0.00000
|
||
|
67 5PZ 0.00000 -0.05556 0.00000 0.00000 -0.04866
|
||
|
68 6PX 0.00000 0.00000 0.06542 0.00000 0.00000
|
||
|
69 6PY 0.04951 0.00000 0.00000 0.06542 0.00000
|
||
|
70 6PZ 0.00000 -0.07069 0.00000 0.00000 -0.06172
|
||
|
71 7PX 0.00000 0.00000 0.03961 0.00000 0.00000
|
||
|
72 7PY 0.02998 0.00000 0.00000 0.03961 0.00000
|
||
|
73 7PZ 0.00000 -0.03439 0.00000 0.00000 -0.03057
|
||
|
74 8D 0 0.00000 -0.00334 0.00000 0.00000 -0.00284
|
||
|
75 8D+1 0.00000 0.00000 0.00228 0.00000 0.00000
|
||
|
76 8D-1 0.00172 0.00000 0.00000 0.00228 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 -0.00899 0.00000 0.00000 -0.00762
|
||
|
80 9D+1 0.00000 0.00000 0.00525 0.00000 0.00000
|
||
|
81 9D-1 0.00397 0.00000 0.00000 0.00525 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 -0.00203 0.00000 0.00000 -0.00172
|
||
|
85 10F+1 0.00000 0.00000 0.00111 0.00000 0.00000
|
||
|
86 10F-1 0.00084 0.00000 0.00000 0.00111 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00551
|
||
|
12 7PY 0.00000 0.00551
|
||
|
13 7PZ 0.00000 0.00000 0.00133
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00146
|
||
|
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|
76 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00018 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
81 9D-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00004
|
||
|
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 O 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY -0.00030 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY -0.00039 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY -0.00045 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 3 O 1S 1.00045
|
||
|
62 2S -0.12224 0.27871
|
||
|
63 3S 0.01106 0.07701 0.02345
|
||
|
64 4S -0.06700 0.17422 0.04941 0.12896
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.10430
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.01485 -0.03941 -0.01300 -0.06334 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.13274
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.01288 -0.04639 -0.01565 -0.07594 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.09226
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.01706 -0.04633 -0.01419 -0.05125 0.00000
|
||
|
74 8D 0 -0.00033 0.00085 0.00013 -0.00161 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00349
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 -0.00148 0.00118 0.00002 -0.00356 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00967
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 -0.00053 0.00080 0.00016 -0.00048 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00203
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 5PY 0.10430
|
||
|
67 5PZ 0.00000 0.09107
|
||
|
68 6PX 0.00000 0.00000 0.16894
|
||
|
69 6PY 0.13274 0.00000 0.00000 0.16894
|
||
|
70 6PZ 0.00000 0.11158 0.00000 0.00000 0.13694
|
||
|
71 7PX 0.00000 0.00000 0.11743 0.00000 0.00000
|
||
|
72 7PY 0.09226 0.00000 0.00000 0.11743 0.00000
|
||
|
73 7PZ 0.00000 0.05780 0.00000 0.00000 0.07093
|
||
|
74 8D 0 0.00000 0.00460 0.00000 0.00000 0.00565
|
||
|
75 8D+1 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
76 8D-1 0.00349 0.00000 0.00000 0.00444 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.01031 0.00000 0.00000 0.01280
|
||
|
80 9D+1 0.00000 0.00000 0.01231 0.00000 0.00000
|
||
|
81 9D-1 0.00967 0.00000 0.00000 0.01231 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00224 0.00000 0.00000 0.00279
|
||
|
85 10F+1 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
86 10F-1 0.00203 0.00000 0.00000 0.00259 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 7PX 0.08248
|
||
|
72 7PY 0.00000 0.08248
|
||
|
73 7PZ 0.00000 0.00000 0.03879
|
||
|
74 8D 0 0.00000 0.00000 0.00269 0.00026
|
||
|
75 8D+1 0.00301 0.00000 0.00000 0.00000 0.00012
|
||
|
76 8D-1 0.00000 0.00301 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00626 0.00058 0.00000
|
||
|
80 9D+1 0.00849 0.00000 0.00000 0.00000 0.00033
|
||
|
81 9D-1 0.00000 0.00849 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00131 0.00013 0.00000
|
||
|
85 10F+1 0.00178 0.00000 0.00000 0.00000 0.00007
|
||
|
86 10F-1 0.00000 0.00178 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 8D-1 0.00012
|
||
|
77 8D+2 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00137
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00090
|
||
|
81 9D-1 0.00033 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00031 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
86 10F-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 9D-1 0.00090
|
||
|
82 9D+2 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00007
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
86 10F-1 0.00019 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 10F-1 0.00004
|
||
|
87 10F+2 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.98983
|
||
|
2 2S -0.01970 0.41296
|
||
|
3 3S 0.01868 0.08183 0.03160
|
||
|
4 4S -0.00379 0.04788 0.00781 0.00987
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07559
|
||
|
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 0.06108
|
||
|
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 0.00640
|
||
|
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 O 1S 0.00000 -0.00085 -0.00003 -0.00067 0.00000
|
||
|
32 2S -0.00080 0.01413 0.00117 0.01096 0.00000
|
||
|
33 3S -0.00001 0.00150 0.00006 0.00154 0.00000
|
||
|
34 4S 0.00221 -0.04081 -0.00714 0.00199 0.00000
|
||
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 5PZ -0.00012 0.01731 0.00262 0.00090 0.00000
|
||
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
||
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PZ -0.00556 0.06974 0.01536 0.00414 0.00000
|
||
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00954
|
||
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PZ -0.00468 0.05185 0.01117 0.00303 0.00000
|
||
|
44 8D 0 -0.00002 0.00059 0.00019 0.00002 0.00000
|
||
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
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 -0.00106 0.00384 0.00151 0.00014 0.00000
|
||
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00190
|
||
|
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 -0.00008 0.00015 0.00013 0.00000 0.00000
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
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 O 1S 0.00000 -0.00085 -0.00003 -0.00067 0.00000
|
||
|
62 2S -0.00080 0.01413 0.00117 0.01096 0.00000
|
||
|
63 3S -0.00001 0.00150 0.00006 0.00154 0.00000
|
||
|
64 4S 0.00221 -0.04081 -0.00714 0.00199 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ -0.00012 0.01731 0.00262 0.00090 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00908
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ -0.00556 0.06974 0.01536 0.00414 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00954
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ -0.00468 0.05185 0.01117 0.00303 0.00000
|
||
|
74 8D 0 -0.00002 0.00059 0.00019 0.00002 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 -0.00106 0.00384 0.00151 0.00014 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00190
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 -0.00008 0.00015 0.00013 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.07559
|
||
|
7 5PZ 0.00000 0.14979
|
||
|
8 6PX 0.00000 0.00000 0.13196
|
||
|
9 6PY 0.06108 0.00000 0.00000 0.13196
|
||
|
10 6PZ 0.00000 0.07705 0.00000 0.00000 0.10668
|
||
|
11 7PX 0.00000 0.00000 0.02572 0.00000 0.00000
|
||
|
12 7PY 0.00640 0.00000 0.00000 0.02572 0.00000
|
||
|
13 7PZ 0.00000 -0.00301 0.00000 0.00000 -0.00838
|
||
|
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
|
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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 0.00000 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 0.00000
|
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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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
62 2S 0.00000 0.00000 0.00000 -0.00007 0.00000
|
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|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
64 4S 0.00000 0.00000 0.00000 -0.00017 0.00000
|
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|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
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|
68 6PX 0.00000 0.00000 0.00000 0.00000 -0.00002
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|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
70 6PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
|
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|
71 7PX 0.00000 0.00000 0.00000 0.00000 -0.00024
|
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|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
73 7PZ 0.00000 0.00000 0.00000 -0.00069 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
|
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|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9D-1 0.00181
|
||
|
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 0.00014
|
||
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
56 10F-1 0.00000 0.00000 0.00000 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
|
||
|
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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
64 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
69 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
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|
70 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
72 7PY -0.00024 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10F-1 0.00008
|
||
|
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 O 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 7PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 3 O 1S 2.00090
|
||
|
62 2S -0.02508 0.55743
|
||
|
63 3S 0.01172 0.11621 0.04690
|
||
|
64 4S -0.01981 0.28900 0.05171 0.25792
|
||
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.20860
|
||
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PX 0.00000 0.00000 0.00000 0.00000 0.15934
|
||
|
69 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PX 0.00000 0.00000 0.00000 0.00000 0.03767
|
||
|
72 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 5PY 0.20860
|
||
|
67 5PZ 0.00000 0.18213
|
||
|
68 6PX 0.00000 0.00000 0.33789
|
||
|
69 6PY 0.15934 0.00000 0.00000 0.33789
|
||
|
70 6PZ 0.00000 0.13394 0.00000 0.00000 0.27388
|
||
|
71 7PX 0.00000 0.00000 0.15276 0.00000 0.00000
|
||
|
72 7PY 0.03767 0.00000 0.00000 0.15276 0.00000
|
||
|
73 7PZ 0.00000 0.02360 0.00000 0.00000 0.09227
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 7PX 0.16495
|
||
|
72 7PY 0.00000 0.16495
|
||
|
73 7PZ 0.00000 0.00000 0.07758
|
||
|
74 8D 0 0.00000 0.00000 0.00000 0.00053
|
||
|
75 8D+1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
76 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00059 0.00000
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
|
||
|
81 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 8D-1 0.00025
|
||
|
77 8D+2 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.00000 0.00000 0.00000 0.00275
|
||
|
80 9D+1 0.00000 0.00000 0.00000 0.00000 0.00181
|
||
|
81 9D-1 0.00034 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 9D-1 0.00181
|
||
|
82 9D+2 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00000 0.00000 0.00000 0.00014
|
||
|
85 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
86 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 10F-1 0.00008
|
||
|
87 10F+2 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96477 0.98239 0.98239 0.00000
|
||
|
2 2S 0.75788 0.37894 0.37894 0.00000
|
||
|
3 3S 0.19003 0.09502 0.09502 0.00000
|
||
|
4 4S 0.10587 0.05294 0.05294 0.00000
|
||
|
5 5PX 0.18695 0.09347 0.09347 0.00000
|
||
|
6 5PY 0.18695 0.09347 0.09347 0.00000
|
||
|
7 5PZ 0.38347 0.19174 0.19174 0.00000
|
||
|
8 6PX 0.38617 0.19308 0.19308 0.00000
|
||
|
9 6PY 0.38617 0.19308 0.19308 0.00000
|
||
|
10 6PZ 0.34009 0.17005 0.17005 0.00000
|
||
|
11 7PX 0.09544 0.04772 0.04772 0.00000
|
||
|
12 7PY 0.09544 0.04772 0.04772 0.00000
|
||
|
13 7PZ 0.02778 0.01389 0.01389 0.00000
|
||
|
14 8D 0 0.02221 0.01110 0.01110 0.00000
|
||
|
15 8D+1 0.02754 0.01377 0.01377 0.00000
|
||
|
16 8D-1 0.02754 0.01377 0.01377 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 0.04269 0.02134 0.02134 0.00000
|
||
|
20 9D+1 0.10317 0.05159 0.05159 0.00000
|
||
|
21 9D-1 0.10317 0.05159 0.05159 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 0.00338 0.00169 0.00169 0.00000
|
||
|
25 10F+1 0.01334 0.00667 0.00667 0.00000
|
||
|
26 10F-1 0.01334 0.00667 0.00667 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 O 1S 1.96264 0.98132 0.98132 0.00000
|
||
|
32 2S 1.00965 0.50482 0.50482 0.00000
|
||
|
33 3S 0.23713 0.11856 0.11856 0.00000
|
||
|
34 4S 0.53621 0.26811 0.26811 0.00000
|
||
|
35 5PX 0.42463 0.21232 0.21232 0.00000
|
||
|
36 5PY 0.42463 0.21232 0.21232 0.00000
|
||
|
37 5PZ 0.38832 0.19416 0.19416 0.00000
|
||
|
38 6PX 0.73182 0.36591 0.36591 0.00000
|
||
|
39 6PY 0.73182 0.36591 0.36591 0.00000
|
||
|
40 6PZ 0.67174 0.33587 0.33587 0.00000
|
||
|
41 7PX 0.42516 0.21258 0.21258 0.00000
|
||
|
42 7PY 0.42516 0.21258 0.21258 0.00000
|
||
|
43 7PZ 0.25787 0.12893 0.12893 0.00000
|
||
|
44 8D 0 0.00314 0.00157 0.00157 0.00000
|
||
|
45 8D+1 0.00135 0.00067 0.00067 0.00000
|
||
|
46 8D-1 0.00135 0.00067 0.00067 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 0.01305 0.00653 0.00653 0.00000
|
||
|
50 9D+1 0.01002 0.00501 0.00501 0.00000
|
||
|
51 9D-1 0.01002 0.00501 0.00501 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 0.00116 0.00058 0.00058 0.00000
|
||
|
55 10F+1 0.00071 0.00035 0.00035 0.00000
|
||
|
56 10F-1 0.00071 0.00035 0.00035 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 O 1S 1.96264 0.98132 0.98132 0.00000
|
||
|
62 2S 1.00965 0.50482 0.50482 0.00000
|
||
|
63 3S 0.23713 0.11856 0.11856 0.00000
|
||
|
64 4S 0.53621 0.26811 0.26811 0.00000
|
||
|
65 5PX 0.42463 0.21232 0.21232 0.00000
|
||
|
66 5PY 0.42463 0.21232 0.21232 0.00000
|
||
|
67 5PZ 0.38832 0.19416 0.19416 0.00000
|
||
|
68 6PX 0.73182 0.36591 0.36591 0.00000
|
||
|
69 6PY 0.73182 0.36591 0.36591 0.00000
|
||
|
70 6PZ 0.67174 0.33587 0.33587 0.00000
|
||
|
71 7PX 0.42516 0.21258 0.21258 0.00000
|
||
|
72 7PY 0.42516 0.21258 0.21258 0.00000
|
||
|
73 7PZ 0.25787 0.12893 0.12893 0.00000
|
||
|
74 8D 0 0.00314 0.00157 0.00157 0.00000
|
||
|
75 8D+1 0.00135 0.00067 0.00067 0.00000
|
||
|
76 8D-1 0.00135 0.00067 0.00067 0.00000
|
||
|
77 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
79 9D 0 0.01305 0.00653 0.00653 0.00000
|
||
|
80 9D+1 0.01002 0.00501 0.00501 0.00000
|
||
|
81 9D-1 0.01002 0.00501 0.00501 0.00000
|
||
|
82 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F 0 0.00116 0.00058 0.00058 0.00000
|
||
|
85 10F+1 0.00071 0.00035 0.00035 0.00000
|
||
|
86 10F-1 0.00071 0.00035 0.00035 0.00000
|
||
|
87 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 3.957280 0.753057 0.753057
|
||
|
2 O 0.753057 7.576101 -0.060856
|
||
|
3 O 0.753057 -0.060856 7.576101
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 0.000000 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000 0.000000
|
||
|
3 O 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.536605 0.000000
|
||
|
2 O -0.268302 0.000000
|
||
|
3 O -0.268302 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 0.536605 0.000000
|
||
|
2 O -0.268302 0.000000
|
||
|
3 O -0.268302 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 113.8664
|
||
|
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= -14.6936 YY= -14.6936 ZZ= -19.8419
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.7161 YY= 1.7161 ZZ= -3.4322
|
||
|
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= -11.0630 YYYY= -11.0630 ZZZZ= -102.4234 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -3.6877 XXZZ= -18.6816 YYZZ= -18.6816
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 5.824738077283D+01 E-N=-5.596524744284D+02 KE= 1.873672083436D+02
|
||
|
Symmetry AG KE= 1.013562013509D+02
|
||
|
Symmetry B1G KE= 2.884765033397D-33
|
||
|
Symmetry B2G KE= 4.693760165602D+00
|
||
|
Symmetry B3G KE= 4.693760165602D+00
|
||
|
Symmetry AU KE= 8.626948206892D-33
|
||
|
Symmetry B1U KE= 6.927871162397D+01
|
||
|
Symmetry B2U KE= 3.672387518781D+00
|
||
|
Symmetry B3U KE= 3.672387518781D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGU)--O -20.649851 29.194806
|
||
|
2 (SGG)--O -20.649805 29.191986
|
||
|
3 (SGG)--O -11.459586 16.017679
|
||
|
4 (SGG)--O -1.527851 2.747673
|
||
|
5 (SGU)--O -1.474857 2.847315
|
||
|
6 (SGG)--O -0.798877 2.720764
|
||
|
7 (SGU)--O -0.740765 2.597235
|
||
|
8 (PIU)--O -0.712579 1.836194
|
||
|
9 (PIU)--O -0.712579 1.836194
|
||
|
10 (PIG)--O -0.542297 2.346880
|
||
|
11 (PIG)--O -0.542297 2.346880
|
||
|
12 (SGG)--V 0.174713 0.930763
|
||
|
13 (PIU)--V 0.205146 1.936441
|
||
|
14 (PIU)--V 0.205146 1.936441
|
||
|
15 (SGU)--V 0.341429 0.771557
|
||
|
16 (PIU)--V 0.395164 1.042984
|
||
|
17 (PIU)--V 0.395164 1.042984
|
||
|
18 (SGG)--V 0.547627 2.902897
|
||
|
19 (SGU)--V 0.658894 0.993243
|
||
|
20 (PIG)--V 0.717280 1.407680
|
||
|
21 (PIG)--V 0.717280 1.407680
|
||
|
22 (SGG)--V 0.727585 1.509336
|
||
|
23 (DLTG)--V 0.756764 1.109610
|
||
|
24 (DLTG)--V 0.756764 1.109610
|
||
|
25 (PIU)--V 0.949478 2.012364
|
||
|
26 (PIU)--V 0.949478 2.012364
|
||
|
27 (PIG)--V 1.219508 2.250262
|
||
|
28 (PIG)--V 1.219508 2.250262
|
||
|
29 (SGU)--V 1.277429 4.872269
|
||
|
30 (SGG)--V 1.286370 2.779573
|
||
|
31 (SGU)--V 1.463102 2.950710
|
||
|
32 (DLTU)--V 1.639743 2.240487
|
||
|
33 (DLTU)--V 1.639743 2.240487
|
||
|
34 (DLTG)--V 1.925564 2.479889
|
||
|
35 (DLTG)--V 1.925564 2.479889
|
||
|
36 (SGG)--V 1.987169 4.027408
|
||
|
37 (PIU)--V 2.142176 4.124993
|
||
|
38 (PIU)--V 2.142176 4.124993
|
||
|
39 (SGU)--V 2.207231 3.568473
|
||
|
40 (PIU)--V 2.279215 3.770673
|
||
|
41 (PIU)--V 2.279215 3.770673
|
||
|
42 (PIG)--V 2.408410 3.246293
|
||
|
43 (PIG)--V 2.408410 3.246293
|
||
|
44 (SGG)--V 2.762243 4.304402
|
||
|
45 (PHIU)--V 2.840310 3.418529
|
||
|
46 (PHIU)--V 2.840310 3.418529
|
||
|
47 (SGU)--V 2.854865 5.106927
|
||
|
48 (DLTG)--V 3.130327 4.415010
|
||
|
49 (DLTG)--V 3.130327 4.415010
|
||
|
50 (DLTU)--V 3.218354 3.871265
|
||
|
51 (DLTU)--V 3.218354 3.871265
|
||
|
52 (PIG)--V 3.337198 5.111899
|
||
|
53 (PIG)--V 3.337198 5.111899
|
||
|
54 (PIU)--V 3.850718 7.128174
|
||
|
55 (PIU)--V 3.850718 7.128174
|
||
|
56 (SGG)--V 3.937281 6.903499
|
||
|
57 (SGG)--V 4.439868 9.367817
|
||
|
58 (PIG)--V 4.447220 9.064023
|
||
|
59 (PIG)--V 4.447220 9.064023
|
||
|
60 (PIU)--V 4.621261 7.496892
|
||
|
61 (PIU)--V 4.621261 7.496892
|
||
|
62 (SGU)--V 5.024956 9.500642
|
||
|
63 (SGU)--V 5.421964 9.194052
|
||
|
64 (PHIG)--V 5.500973 6.426020
|
||
|
65 (PHIG)--V 5.500973 6.426020
|
||
|
66 (PHIU)--V 5.569165 6.493173
|
||
|
67 (PHIU)--V 5.569165 6.493173
|
||
|
68 (DLTG)--V 5.625582 6.662066
|
||
|
69 (DLTG)--V 5.625582 6.662066
|
||
|
70 (DLTU)--V 6.238016 7.566143
|
||
|
71 (DLTU)--V 6.238016 7.566143
|
||
|
72 (SGU)--V 6.404848 8.958936
|
||
|
73 (PIG)--V 6.606099 8.419566
|
||
|
74 (PIG)--V 6.606099 8.419566
|
||
|
75 (DLTU)--V 6.781999 9.088445
|
||
|
76 (DLTU)--V 6.781999 9.088445
|
||
|
77 (DLTG)--V 6.782686 9.384254
|
||
|
78 (DLTG)--V 6.782686 9.384254
|
||
|
79 (PIU)--V 7.033125 9.470231
|
||
|
80 (PIU)--V 7.033125 9.470231
|
||
|
81 (SGG)--V 7.125633 11.561281
|
||
|
82 (SGG)--V 7.330023 11.755605
|
||
|
83 (PIG)--V 7.454531 9.740129
|
||
|
84 (PIG)--V 7.454531 9.740129
|
||
|
85 (SGU)--V 7.809646 12.178912
|
||
|
86 (PIU)--V 7.874963 9.605911
|
||
|
87 (PIU)--V 7.874963 9.605911
|
||
|
88 (SGG)--V 8.107561 20.313038
|
||
|
89 (SGG)--V 13.704208 33.063396
|
||
|
90 (SGU)--V 15.172987 38.321077
|
||
|
Total kinetic energy from orbitals= 1.873672083436D+02
|
||
|
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 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 O(17) 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
|
||
|
--------------------------------------------------------
|
||
|
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
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
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 O(17) 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 O(17) 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 21:56:34 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\C1O2\LOOS\26-Mar-2019\0\\
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\O,1,1.16287946\X,1,1.
|
||
|
,2,90.\O,1,1.16287946,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\State=1
|
||
|
-SGG\HF=-187.7065975\MP2=-188.3081997\MP3=-188.2905043\PUHF=-187.70659
|
||
|
75\PMP2-0=-188.3081997\MP4SDQ=-188.3026917\CCSD=-188.2986158\CCSD(T)=-
|
||
|
188.3271717\RMSD=6.675e-10\PG=D*H [O(C1),C*(O1.O1)]\\@
|
||
|
|
||
|
|
||
|
A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD
|
||
|
TREE FALLING THROUGH A HOUSING PROJECT.
|
||
|
- AN IBM MANAGER IN EAST FISHKILL, NEW YORK
|
||
|
AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985.
|
||
|
Job cpu time: 0 days 0 hours 8 minutes 53.3 seconds.
|
||
|
File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Tue Mar 26 21:56:35 2019.
|