2516 lines
156 KiB
Plaintext
2516 lines
156 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=S2.inp
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Output=S2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7622.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7623.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ 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=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 16:41:40 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 = 3
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S
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S 1 R
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Variables:
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R 1.91216
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 32 32
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AtmWgt= 31.9720718 31.9720718
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 16.0000000 16.0000000
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Leave Link 101 at Fri Apr 5 16:41:40 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 16 0 0.000000 0.000000 0.000000
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2 16 0 0.000000 0.000000 1.912155
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---------------------------------------------------------------------
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Stoichiometry S2(3)
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Framework group D*H[C*(S.S)]
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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 16 0 0.000000 0.000000 0.956078
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2 16 0 0.000000 0.000000 -0.956078
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 8.6462951 8.6462951
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Leave Link 202 at Fri Apr 5 16:41:40 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: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 20 primitive shells out of 106 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.806724995862
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.806724995862
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.806724995862
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.806724995862
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0.1570000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.806724995862
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0.5070000000D-01 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.806724995862
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.806724995862
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.806724995862
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0.1407000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.806724995862
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0.3990000000D-01 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.806724995862
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0.4790000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.806724995862
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0.1520000000D+00 0.1000000000D+01
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Atom S2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -1.806724995862
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0.1108000000D+06 0.2473264502D-03
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0.1661000000D+05 0.1917849609D-02
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0.3781000000D+04 0.9949164926D-02
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0.1071000000D+04 0.4024606574D-01
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0.3498000000D+03 0.1284272288D+00
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0.1263000000D+03 0.3030281224D+00
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0.4926000000D+02 0.4205361301D+00
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0.2016000000D+02 0.2302228118D+00
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0.5720000000D+01 0.2021310901D-01
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Atom S2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -1.806724995862
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0.3781000000D+04 -0.5704258203D-04
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0.1071000000D+04 -0.1860388020D-03
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0.3498000000D+03 -0.3427009259D-02
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0.1263000000D+03 -0.1562304640D-01
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0.4926000000D+02 -0.8130386109D-01
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0.2016000000D+02 -0.5831059483D-01
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0.5720000000D+01 0.5046764331D+00
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0.2182000000D+01 0.5994579212D+00
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Atom S2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -1.806724995862
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0.3781000000D+04 -0.7060308248D-05
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0.1071000000D+04 0.2628275250D-04
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0.1263000000D+03 0.1430252033D-02
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0.4926000000D+02 0.4150870042D-02
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0.2016000000D+02 0.1071433285D-01
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0.5720000000D+01 -0.1137041117D+00
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0.2182000000D+01 -0.4134807352D+00
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0.4327000000D+00 0.1219112878D+01
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Atom S2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.806724995862
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0.1570000000D+00 0.1000000000D+01
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Atom S2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -1.806724995862
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0.5070000000D-01 0.1000000000D+01
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Atom S2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -1.806724995862
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0.3997000000D+03 0.4492098529D-02
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0.9419000000D+02 0.3429423432D-01
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0.2975000000D+02 0.1448173162D+00
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0.1077000000D+02 0.3552755390D+00
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0.4119000000D+01 0.4613191954D+00
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0.1625000000D+01 0.2056299248D+00
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Atom S2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -1.806724995862
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0.9419000000D+02 0.3591120971D-03
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0.2975000000D+02 -0.2649934096D-02
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0.1077000000D+02 -0.2500977796D-02
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0.4119000000D+01 -0.4704960514D-01
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0.1625000000D+01 0.1371651777D+00
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0.4726000000D+00 0.9235408885D+00
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Atom S2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -1.806724995862
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0.1407000000D+00 0.1000000000D+01
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Atom S2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -1.806724995862
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0.3990000000D-01 0.1000000000D+01
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Atom S2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -1.806724995862
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0.4790000000D+00 0.1000000000D+01
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Atom S2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -1.806724995862
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0.1520000000D+00 0.1000000000D+01
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|
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 13 symmetry adapted basis functions of AG symmetry.
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There are 2 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 6 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 13 symmetry adapted basis functions of B1U symmetry.
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There are 6 symmetry adapted basis functions of B2U symmetry.
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There are 6 symmetry adapted basis functions of B3U symmetry.
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54 basis functions, 162 primitive gaussians, 58 cartesian basis functions
|
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|
17 alpha electrons 15 beta electrons
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nuclear repulsion energy 70.8464211727 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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||
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Two-electron integral symmetry is turned on.
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||
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Leave Link 301 at Fri Apr 5 16:41:40 2019, MaxMem= 33554432 cpu: 0.1
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||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
|
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NBasis= 54 RedAO= T EigKep= 1.75D-03 NBF= 13 2 6 6 2 13 6 6
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NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6
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|
Leave Link 302 at Fri Apr 5 16:41:41 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
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||
|
Leave Link 303 at Fri Apr 5 16:41:41 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -794.233843265018
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
(PIG)
|
||
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG)
|
||
|
(DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU) (DLTU)
|
||
|
(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG)
|
||
|
(PIG) (PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG)
|
||
|
(DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU)
|
||
|
The electronic state of the initial guess is 3-SGG.
|
||
|
Leave Link 401 at Fri Apr 5 16:41:41 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=2010832.
|
||
|
IVT= 29654 IEndB= 29654 NGot= 33554432 MDV= 33222993
|
||
|
LenX= 33222993 LenY= 33219188
|
||
|
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= 1485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -795.036366745496
|
||
|
DIIS: error= 3.31D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -795.036366745496 IErMin= 1 ErrMin= 3.31D-02
|
||
|
ErrMax= 3.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-02 BMatP= 6.06D-02
|
||
|
IDIUse=3 WtCom= 6.69D-01 WtEn= 3.31D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.232 Goal= None Shift= 0.000
|
||
|
GapD= 0.232 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.98D-03 MaxDP=5.04D-02 OVMax= 3.25D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -795.044555609684 Delta-E= -0.008188864188 Rises=F Damp=T
|
||
|
DIIS: error= 1.70D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -795.044555609684 IErMin= 2 ErrMin= 1.70D-02
|
||
|
ErrMax= 1.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-02 BMatP= 6.06D-02
|
||
|
IDIUse=3 WtCom= 8.30D-01 WtEn= 1.70D-01
|
||
|
Coeff-Com: -0.102D+01 0.202D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.847D+00 0.185D+01
|
||
|
Gap= 0.182 Goal= None Shift= 0.000
|
||
|
RMSDP=2.35D-03 MaxDP=2.69D-02 DE=-8.19D-03 OVMax= 3.62D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -795.053034707562 Delta-E= -0.008479097878 Rises=F Damp=F
|
||
|
DIIS: error= 3.54D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -795.053034707562 IErMin= 3 ErrMin= 3.54D-03
|
||
|
ErrMax= 3.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-04 BMatP= 1.57D-02
|
||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.54D-02
|
||
|
Coeff-Com: -0.476D+00 0.926D+00 0.550D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.459D+00 0.893D+00 0.566D+00
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=1.32D-03 MaxDP=1.65D-02 DE=-8.48D-03 OVMax= 2.13D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -795.053658725441 Delta-E= -0.000624017878 Rises=F Damp=F
|
||
|
DIIS: error= 9.15D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -795.053658725441 IErMin= 4 ErrMin= 9.15D-04
|
||
|
ErrMax= 9.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 2.67D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.15D-03
|
||
|
Coeff-Com: 0.116D-01-0.232D-01-0.351D+00 0.136D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.115D-01-0.230D-01-0.348D+00 0.136D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=5.51D-04 MaxDP=6.55D-03 DE=-6.24D-04 OVMax= 8.51D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -795.053719233924 Delta-E= -0.000060508484 Rises=F Damp=F
|
||
|
DIIS: error= 1.51D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -795.053719233924 IErMin= 5 ErrMin= 1.51D-04
|
||
|
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-07 BMatP= 2.34D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
|
||
|
Coeff-Com: 0.378D-01-0.748D-01-0.996D-01 0.259D+00 0.878D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.378D-01-0.747D-01-0.994D-01 0.259D+00 0.878D+00
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=3.20D-05 MaxDP=2.63D-04 DE=-6.05D-05 OVMax= 5.93D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -795.053719718176 Delta-E= -0.000000484252 Rises=F Damp=F
|
||
|
DIIS: error= 8.67D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -795.053719718176 IErMin= 6 ErrMin= 8.67D-05
|
||
|
ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 7.19D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00
|
||
|
Coeff: 0.735D-02-0.145D-01 0.157D-01 0.929D-02 0.701D-02 0.975D+00
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=3.89D-05 MaxDP=4.72D-04 DE=-4.84D-07 OVMax= 6.25D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -795.053720160815 Delta-E= -0.000000442639 Rises=F Damp=F
|
||
|
DIIS: error= 1.70D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -795.053720160815 IErMin= 7 ErrMin= 1.70D-05
|
||
|
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-09 BMatP= 1.80D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00
|
||
|
Coeff-Com: 0.113D+01
|
||
|
Coeff: 0.123D-02-0.238D-02-0.948D-04 0.485D-02-0.152D-01-0.121D+00
|
||
|
Coeff: 0.113D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=7.97D-06 MaxDP=9.88D-05 DE=-4.43D-07 OVMax= 1.30D-04
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -795.053720178786 Delta-E= -0.000000017971 Rises=F Damp=F
|
||
|
DIIS: error= 2.78D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -795.053720178786 IErMin= 8 ErrMin= 2.78D-06
|
||
|
ErrMax= 2.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 6.88D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01
|
||
|
Coeff-Com: -0.724D-01 0.110D+01
|
||
|
Coeff: -0.244D-04 0.376D-04-0.630D-03 0.118D-02 0.356D-02-0.343D-01
|
||
|
Coeff: -0.724D-01 0.110D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=1.59D-06 MaxDP=1.95D-05 DE=-1.80D-08 OVMax= 2.60D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -795.053720179291 Delta-E= -0.000000000505 Rises=F Damp=F
|
||
|
DIIS: error= 1.08D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -795.053720179291 IErMin= 9 ErrMin= 1.08D-07
|
||
|
ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-13 BMatP= 1.92D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02
|
||
|
Coeff-Com: -0.137D-01-0.492D-01 0.106D+01
|
||
|
Coeff: -0.233D-05 0.535D-05-0.283D-04-0.842D-04 0.390D-03 0.263D-02
|
||
|
Coeff: -0.137D-01-0.492D-01 0.106D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=3.39D-08 MaxDP=3.85D-07 DE=-5.05D-10 OVMax= 3.73D-07
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -795.053720179293 Delta-E= -0.000000000002 Rises=F Damp=F
|
||
|
DIIS: error= 2.36D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -795.053720179293 IErMin=10 ErrMin= 2.36D-08
|
||
|
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.95D-15 BMatP= 3.21D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03
|
||
|
Coeff-Com: 0.507D-02-0.195D-02-0.311D+00 0.131D+01
|
||
|
Coeff: 0.323D-06-0.702D-06 0.150D-04 0.104D-04-0.179D-03-0.263D-03
|
||
|
Coeff: 0.507D-02-0.195D-02-0.311D+00 0.131D+01
|
||
|
Gap= 0.184 Goal= None Shift= 0.000
|
||
|
RMSDP=4.74D-09 MaxDP=4.39D-08 DE=-1.93D-12 OVMax= 8.71D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -795.053720179 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.47D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 7.949768368717D+02 PE=-2.034770204384D+03 EE= 3.738932261602D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Fri Apr 5 16:41:42 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 3.99D-02 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 7.02D-06
|
||
|
Largest core mixing into a valence orbital is 5.60D-06
|
||
|
Largest valence mixing into a core orbital is 7.34D-06
|
||
|
Largest core mixing into a valence orbital is 5.86D-06
|
||
|
Range of M.O.s used for correlation: 3 54
|
||
|
NBasis= 54 NAE= 17 NBE= 15 NFC= 2 NFV= 0
|
||
|
NROrb= 52 NOA= 15 NOB= 13 NVA= 37 NVB= 39
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.10422597D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10356853D+02
|
||
|
|
||
|
Singles contribution to E2= -0.7315727009D-02
|
||
|
Leave Link 801 at Fri Apr 5 16:41:42 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 15 LenV= 33304206
|
||
|
LASXX= 105857 LTotXX= 105857 LenRXX= 229179
|
||
|
LTotAB= 123322 MaxLAS= 743340 LenRXY= 0
|
||
|
NonZer= 335036 LenScr= 917504 LnRSAI= 743340
|
||
|
LnScr1= 1572864 LExtra= 0 Total= 3462887
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 15.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 13 LenV= 33304206
|
||
|
LASXX= 96070 LTotXX= 96070 LenRXX= 151847
|
||
|
LTotAB= 55777 MaxLAS= 644228 LenRXY= 0
|
||
|
NonZer= 247917 LenScr= 720896 LnRSAI= 644228
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 2958763
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 13.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1857246542D-01 E2= -0.4072603737D-01
|
||
|
alpha-beta T2 = 0.9616251712D-01 E2= -0.1998996505D+00
|
||
|
beta-beta T2 = 0.2711961396D-01 E2= -0.4125540272D-01
|
||
|
ANorm= 0.1071987473D+01
|
||
|
E2 = -0.2891968176D+00 EUMP2 = -0.79534291699686D+03
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.79505372018D+03 E(PMP2)= -0.79534291700D+03
|
||
|
Leave Link 804 at Fri Apr 5 16:41:43 2019, MaxMem= 33554432 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1930757.
|
||
|
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= 1485 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= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
MP4(R+Q)= 0.22075197D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.2154319D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2796142426
|
||
|
E3= -0.12361303D-01 EROMP3= -0.79535527830D+03
|
||
|
E4(SDQ)= 0.92191521D-04 ROMP4(SDQ)= -0.79535518611D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.27927094 E(Corr)= -795.33299112
|
||
|
NORM(A)= 0.10662005D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 5.1048853D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2841849499
|
||
|
DE(Corr)= -0.29157109 E(CORR)= -795.34529127 Delta=-1.23D-02
|
||
|
NORM(A)= 0.10677527D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 3.3541105D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2933994648
|
||
|
DE(Corr)= -0.29459077 E(CORR)= -795.34831095 Delta=-3.02D-03
|
||
|
NORM(A)= 0.10728023D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 1.8322661D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3001783035
|
||
|
DE(Corr)= -0.29724655 E(CORR)= -795.35096673 Delta=-2.66D-03
|
||
|
NORM(A)= 0.10773983D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 1.1012188D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3003783478
|
||
|
DE(Corr)= -0.30040078 E(CORR)= -795.35412096 Delta=-3.15D-03
|
||
|
NORM(A)= 0.10776398D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 4.5322562D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005304479
|
||
|
DE(Corr)= -0.30045643 E(CORR)= -795.35417661 Delta=-5.56D-05
|
||
|
NORM(A)= 0.10777732D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 7.5416248D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005244985
|
||
|
DE(Corr)= -0.30052622 E(CORR)= -795.35424640 Delta=-6.98D-05
|
||
|
NORM(A)= 0.10777733D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 2.2368750D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005263576
|
||
|
DE(Corr)= -0.30052659 E(CORR)= -795.35424677 Delta=-3.70D-07
|
||
|
NORM(A)= 0.10777742D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 6.2108669D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005257013
|
||
|
DE(Corr)= -0.30052578 E(CORR)= -795.35424596 Delta= 8.08D-07
|
||
|
NORM(A)= 0.10777739D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 2.2837122D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005260027
|
||
|
DE(Corr)= -0.30052597 E(CORR)= -795.35424615 Delta=-1.84D-07
|
||
|
NORM(A)= 0.10777741D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 574
|
||
|
NAB= 195 NAA= 105 NBB= 78.
|
||
|
Norm of the A-vectors is 5.2458767D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3005259726
|
||
|
DE(Corr)= -0.30052596 E(CORR)= -795.35424614 Delta= 8.25D-09
|
||
|
NORM(A)= 0.10777741D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 8.25D-09 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 8.07D-02
|
||
|
Time for triples= 71.40 seconds.
|
||
|
T4(CCSD)= -0.13317661D-01
|
||
|
T5(CCSD)= -0.11394205D-03
|
||
|
CCSD(T)= -0.79536767774D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 16:46:34 2019, MaxMem= 33554432 cpu: 88.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
(PIG)
|
||
|
Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU)
|
||
|
(SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (DLTU) (DLTU)
|
||
|
(PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (SGG) (PIG)
|
||
|
(PIG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU)
|
||
|
(DLTU) (PIG) (PIG) (SGU) (SGU)
|
||
|
The electronic state is 3-SGG.
|
||
|
Alpha occ. eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108
|
||
|
Alpha occ. eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386
|
||
|
Alpha occ. eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166
|
||
|
Alpha occ. eigenvalues -- -0.37126 -0.37126
|
||
|
Alpha virt. eigenvalues -- 0.05726 0.10388 0.11203 0.11203 0.12830
|
||
|
Alpha virt. eigenvalues -- 0.14068 0.14068 0.16574 0.25408 0.29277
|
||
|
Alpha virt. eigenvalues -- 0.29277 0.33795 0.33795 0.42980 0.43161
|
||
|
Alpha virt. eigenvalues -- 0.43161 0.58239 0.58239 0.60458 0.77875
|
||
|
Alpha virt. eigenvalues -- 0.77875 0.85372 0.85948 0.88349 0.88349
|
||
|
Alpha virt. eigenvalues -- 0.98673 1.00422 1.00422 1.06356 1.06356
|
||
|
Alpha virt. eigenvalues -- 1.11801 1.12716 1.12716 1.26546 1.26546
|
||
|
Alpha virt. eigenvalues -- 1.42822 1.71859
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
Eigenvalues -- -92.02609 -92.02609 -9.02621 -9.02597 -6.71108
|
||
|
1 1 S 1S 0.70800 0.70801 -0.19444 -0.19428 -0.00119
|
||
|
2 2S -0.00315 -0.00304 0.73256 0.73424 0.00435
|
||
|
3 3S 0.00060 0.00091 0.02539 0.03026 -0.00107
|
||
|
4 4S -0.00043 -0.00186 -0.01021 -0.03437 -0.00021
|
||
|
5 5S 0.00011 -0.00039 0.00231 -0.00488 0.00016
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00004 -0.00004 -0.00369 -0.00356 0.70423
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.00002 -0.00108 -0.00132 0.00836
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00115 0.00044 0.01929 -0.00076
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00001 0.00008 -0.00025 0.00088 0.00002
|
||
|
18 10D 0 -0.00001 -0.00001 -0.00002 0.00037 -0.00063
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00002 -0.00040 -0.00062 -0.00668 0.00056
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.70800 -0.70801 -0.19444 0.19428 -0.00119
|
||
|
29 2S -0.00315 0.00304 0.73256 -0.73424 0.00435
|
||
|
30 3S 0.00060 -0.00091 0.02539 -0.03026 -0.00107
|
||
|
31 4S -0.00043 0.00186 -0.01021 0.03437 -0.00021
|
||
|
32 5S 0.00011 0.00039 0.00231 0.00488 0.00016
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00004 -0.00004 0.00369 -0.00356 -0.70423
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 -0.00002 0.00108 -0.00132 -0.00836
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00115 -0.00044 0.01929 0.00076
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00001 0.00008 0.00025 0.00088 -0.00002
|
||
|
45 10D 0 -0.00001 0.00001 -0.00002 -0.00037 -0.00063
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00002 0.00040 -0.00062 0.00668 0.00056
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
|
||
|
Eigenvalues -- -6.71108 -6.71101 -6.71101 -6.70471 -6.70386
|
||
|
1 1 S 1S -0.00108 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00391 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00093 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00141 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00171 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.70467 0.70468 0.00000
|
||
|
7 6PY 0.00000 0.70467 0.00000 0.00000 0.70468
|
||
|
8 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00731 0.00734 0.00000
|
||
|
10 7PY 0.00000 0.00731 0.00000 0.00000 0.00734
|
||
|
11 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.00030 -0.00049 0.00000
|
||
|
13 8PY 0.00000 -0.00030 0.00000 0.00000 -0.00049
|
||
|
14 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00008 0.00007 0.00000
|
||
|
16 9PY 0.00000 0.00008 0.00000 0.00000 0.00007
|
||
|
17 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.00048 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.00027 -0.00025 0.00000
|
||
|
20 10D-1 0.00000 -0.00027 0.00000 0.00000 -0.00025
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00054 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00014 0.00030 0.00000
|
||
|
25 11D-1 0.00000 0.00014 0.00000 0.00000 0.00030
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00108 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S -0.00391 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00093 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S -0.00141 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5S -0.00171 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.70467 -0.70468 0.00000
|
||
|
34 6PY 0.00000 0.70467 0.00000 0.00000 -0.70468
|
||
|
35 6PZ 0.70460 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00731 -0.00734 0.00000
|
||
|
37 7PY 0.00000 0.00731 0.00000 0.00000 -0.00734
|
||
|
38 7PZ 0.00798 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 -0.00030 0.00049 0.00000
|
||
|
40 8PY 0.00000 -0.00030 0.00000 0.00000 0.00049
|
||
|
41 8PZ -0.00180 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00008 -0.00007 0.00000
|
||
|
43 9PY 0.00000 0.00008 0.00000 0.00000 -0.00007
|
||
|
44 9PZ -0.00038 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00048 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00027 -0.00025 0.00000
|
||
|
47 10D-1 0.00000 0.00027 0.00000 0.00000 -0.00025
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00054 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 -0.00014 0.00030 0.00000
|
||
|
52 11D-1 0.00000 -0.00014 0.00000 0.00000 0.00030
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
||
|
Eigenvalues -- -1.11517 -0.86469 -0.53984 -0.53166 -0.53166
|
||
|
1 1 S 1S 0.05278 0.05597 0.01698 0.00000 0.00000
|
||
|
2 2S -0.19441 -0.20860 -0.06500 0.00000 0.00000
|
||
|
3 3S 0.33657 0.36694 0.11401 0.00000 0.00000
|
||
|
4 4S 0.29329 0.44429 0.20739 0.00000 0.00000
|
||
|
5 5S -0.00423 0.02611 0.03667 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.17228
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.17228 0.00000
|
||
|
8 6PZ 0.06383 -0.05094 -0.18509 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.39610
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.39610 0.00000
|
||
|
11 7PZ -0.12989 0.11315 0.42571 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.31334
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.31334 0.00000
|
||
|
14 8PZ -0.04152 0.02820 0.26572 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01057
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.01057 0.00000
|
||
|
17 9PZ 0.00979 -0.00137 -0.00687 0.00000 0.00000
|
||
|
18 10D 0 0.04347 -0.01420 -0.05857 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05221
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.05221 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00216 0.00846 -0.01182 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01637
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.01637 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.05278 -0.05597 0.01698 0.00000 0.00000
|
||
|
29 2S -0.19441 0.20860 -0.06500 0.00000 0.00000
|
||
|
30 3S 0.33657 -0.36694 0.11401 0.00000 0.00000
|
||
|
31 4S 0.29329 -0.44429 0.20739 0.00000 0.00000
|
||
|
32 5S -0.00423 -0.02611 0.03667 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.17228
|
||
|
34 6PY 0.00000 0.00000 0.00000 -0.17228 0.00000
|
||
|
35 6PZ -0.06383 -0.05094 0.18509 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.39610
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.39610 0.00000
|
||
|
38 7PZ 0.12989 0.11315 -0.42571 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.31334
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.31334 0.00000
|
||
|
41 8PZ 0.04152 0.02820 -0.26572 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.01057
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.01057 0.00000
|
||
|
44 9PZ -0.00979 -0.00137 0.00687 0.00000 0.00000
|
||
|
45 10D 0 0.04347 0.01420 -0.05857 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.05221
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.05221 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00216 -0.00846 -0.01182 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.01637
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.01637 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V
|
||
|
Eigenvalues -- -0.37126 -0.37126 0.05726 0.10388 0.11203
|
||
|
1 1 S 1S 0.00000 0.00000 0.01388 -0.01094 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.05650 0.07609 0.00000
|
||
|
3 3S 0.00000 0.00000 0.09182 -0.02092 0.00000
|
||
|
4 4S 0.00000 0.00000 0.31276 -0.62857 0.00000
|
||
|
5 5S 0.00000 0.00000 3.46969 0.96682 0.00000
|
||
|
6 6PX 0.00000 -0.18969 0.00000 0.00000 0.04367
|
||
|
7 6PY -0.18969 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.04077 0.03275 0.00000
|
||
|
9 7PX 0.00000 0.45553 0.00000 0.00000 -0.08391
|
||
|
10 7PY 0.45553 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.08661 -0.06390 0.00000
|
||
|
12 8PX 0.00000 0.44777 0.00000 0.00000 -0.33356
|
||
|
13 8PY 0.44777 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.53736 -0.22632 0.00000
|
||
|
15 9PX 0.00000 0.05488 0.00000 0.00000 0.66803
|
||
|
16 9PY 0.05488 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -1.82158 0.79106 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.04130 0.00557 0.00000
|
||
|
19 10D+1 0.00000 0.03203 0.00000 0.00000 0.02760
|
||
|
20 10D-1 0.03203 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.14339 -0.02374 0.00000
|
||
|
24 11D+1 0.00000 -0.00431 0.00000 0.00000 0.02577
|
||
|
25 11D-1 -0.00431 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 -0.01388 -0.01094 0.00000
|
||
|
29 2S 0.00000 0.00000 0.05650 0.07609 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.09182 -0.02092 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.31276 -0.62857 0.00000
|
||
|
32 5S 0.00000 0.00000 -3.46969 0.96682 0.00000
|
||
|
33 6PX 0.00000 0.18969 0.00000 0.00000 0.04367
|
||
|
34 6PY 0.18969 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.04077 -0.03275 0.00000
|
||
|
36 7PX 0.00000 -0.45553 0.00000 0.00000 -0.08391
|
||
|
37 7PY -0.45553 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 -0.08661 0.06390 0.00000
|
||
|
39 8PX 0.00000 -0.44777 0.00000 0.00000 -0.33356
|
||
|
40 8PY -0.44777 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 -0.53736 0.22632 0.00000
|
||
|
42 9PX 0.00000 -0.05488 0.00000 0.00000 0.66803
|
||
|
43 9PY -0.05488 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 -1.82158 -0.79106 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.04130 0.00557 0.00000
|
||
|
46 10D+1 0.00000 0.03203 0.00000 0.00000 -0.02760
|
||
|
47 10D-1 0.03203 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.14339 -0.02374 0.00000
|
||
|
51 11D+1 0.00000 -0.00431 0.00000 0.00000 -0.02577
|
||
|
52 11D-1 -0.00431 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 0.11203 0.12830 0.14068 0.14068 0.16574
|
||
|
1 1 S 1S 0.00000 0.00842 0.00000 0.00000 -0.02237
|
||
|
2 2S 0.00000 -0.06071 0.00000 0.00000 0.06410
|
||
|
3 3S 0.00000 0.01276 0.00000 0.00000 -0.19055
|
||
|
4 4S 0.00000 0.66424 0.00000 0.00000 -0.16974
|
||
|
5 5S 0.00000 -0.37501 0.00000 0.00000 4.51479
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.04422 0.00000
|
||
|
7 6PY 0.04367 0.00000 0.04422 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00960 0.00000 0.00000 -0.13997
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.08928 0.00000
|
||
|
10 7PY -0.08391 0.00000 -0.08928 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.02717 0.00000 0.00000 0.35236
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.34284 0.00000
|
||
|
13 8PY -0.33356 0.00000 -0.34284 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.08402 0.00000 0.00000 -0.15906
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.73445 0.00000
|
||
|
16 9PY 0.66803 0.00000 1.73445 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.01199 0.00000 0.00000 -1.76918
|
||
|
18 10D 0 0.00000 0.07821 0.00000 0.00000 0.08096
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.01707 0.00000
|
||
|
20 10D-1 0.02760 0.00000 0.01707 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.05585 0.00000 0.00000 0.44466
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.06658 0.00000
|
||
|
25 11D-1 0.02577 0.00000 -0.06658 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00842 0.00000 0.00000 0.02237
|
||
|
29 2S 0.00000 -0.06071 0.00000 0.00000 -0.06410
|
||
|
30 3S 0.00000 0.01276 0.00000 0.00000 0.19055
|
||
|
31 4S 0.00000 0.66424 0.00000 0.00000 0.16974
|
||
|
32 5S 0.00000 -0.37501 0.00000 0.00000 -4.51479
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.04422 0.00000
|
||
|
34 6PY 0.04367 0.00000 -0.04422 0.00000 0.00000
|
||
|
35 6PZ 0.00000 -0.00960 0.00000 0.00000 -0.13997
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.08928 0.00000
|
||
|
37 7PY -0.08391 0.00000 0.08928 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.02717 0.00000 0.00000 0.35236
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.34284 0.00000
|
||
|
40 8PY -0.33356 0.00000 0.34284 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.08402 0.00000 0.00000 -0.15906
|
||
|
42 9PX 0.00000 0.00000 0.00000 -1.73445 0.00000
|
||
|
43 9PY 0.66803 0.00000 -1.73445 0.00000 0.00000
|
||
|
44 9PZ 0.00000 -1.01199 0.00000 0.00000 -1.76918
|
||
|
45 10D 0 0.00000 0.07821 0.00000 0.00000 -0.08096
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.01707 0.00000
|
||
|
47 10D-1 -0.02760 0.00000 0.01707 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 -0.05585 0.00000 0.00000 -0.44466
|
||
|
51 11D+1 0.00000 0.00000 0.00000 -0.06658 0.00000
|
||
|
52 11D-1 -0.02577 0.00000 -0.06658 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(SGU)--V (DLTG)-- (DLTG)-- (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 0.25408 0.29277 0.29277 0.33795 0.33795
|
||
|
1 1 S 1S -0.00940 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.01774 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.09454 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.07504 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 8.50888 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.02555 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.02555
|
||
|
8 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.05190 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.05190
|
||
|
11 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.33264 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.33264
|
||
|
14 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.14208 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.14208
|
||
|
17 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.04621 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.15393 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.15393
|
||
|
21 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000
|
||
|
23 11D 0 0.37396 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.54321 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.54321
|
||
|
26 11D+2 0.00000 0.55250 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.55250 0.00000 0.00000
|
||
|
28 2 S 1S 0.00940 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S -0.01774 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.09454 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S 0.07504 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5S -8.50888 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.02555 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.02555
|
||
|
35 6PZ 0.06534 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.05190 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.05190
|
||
|
38 7PZ -0.10661 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.33264 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.33264
|
||
|
41 8PZ -1.78725 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 -0.14208 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.14208
|
||
|
44 9PZ -2.45648 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.04621 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 -0.15393 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15393
|
||
|
48 10D+2 0.00000 0.09293 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.09293 0.00000 0.00000
|
||
|
50 11D 0 -0.37396 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 -0.54321 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.54321
|
||
|
53 11D+2 0.00000 0.55250 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.55250 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(SGG)--V (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V
|
||
|
Eigenvalues -- 0.42980 0.43161 0.43161 0.58239 0.58239
|
||
|
1 1 S 1S -0.00318 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.04311 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.11050 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.96319 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.36903 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08616
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.08616 0.00000
|
||
|
8 6PZ -0.04699 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.27204
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.27204 0.00000
|
||
|
11 7PZ 0.16175 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.66240
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.66240 0.00000
|
||
|
14 8PZ -0.38345 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.69058
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.69058 0.00000
|
||
|
17 9PZ 0.85649 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.13724 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02843
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.02843 0.00000
|
||
|
21 10D+2 0.00000 0.08664 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.08664 0.00000 0.00000
|
||
|
23 11D 0 -0.80612 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.48771
|
||
|
25 11D-1 0.00000 0.00000 0.00000 1.48771 0.00000
|
||
|
26 11D+2 0.00000 0.82513 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.82513 0.00000 0.00000
|
||
|
28 2 S 1S -0.00318 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S -0.04311 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S -0.11050 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S 0.96319 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5S -0.36903 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 -0.08616
|
||
|
34 6PY 0.00000 0.00000 0.00000 -0.08616 0.00000
|
||
|
35 6PZ 0.04699 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.27204
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.27204 0.00000
|
||
|
38 7PZ -0.16175 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.66240
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.66240 0.00000
|
||
|
41 8PZ 0.38345 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.69058
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.69058 0.00000
|
||
|
44 9PZ -0.85649 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 -0.13724 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.02843
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.02843 0.00000
|
||
|
48 10D+2 0.00000 -0.08664 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 -0.08664 0.00000 0.00000
|
||
|
50 11D 0 -0.80612 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 1.48771
|
||
|
52 11D-1 0.00000 0.00000 0.00000 1.48771 0.00000
|
||
|
53 11D+2 0.00000 -0.82513 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 -0.82513 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(SGU)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V
|
||
|
Eigenvalues -- 0.60458 0.77875 0.77875 0.85372 0.85948
|
||
|
1 1 S 1S 0.01708 0.00000 0.00000 0.01685 -0.06638
|
||
|
2 2S -0.22063 0.00000 0.00000 -0.09786 -0.17379
|
||
|
3 3S -0.10471 0.00000 0.00000 0.09315 -1.19048
|
||
|
4 4S 3.58159 0.00000 0.00000 2.02370 2.11177
|
||
|
5 5S 7.13821 0.00000 0.00000 5.93488 -0.80421
|
||
|
6 6PX 0.00000 0.22338 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.22338 0.00000 0.00000
|
||
|
8 6PZ 0.10436 0.00000 0.00000 -0.20066 0.13019
|
||
|
9 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000
|
||
|
11 7PZ -0.25135 0.00000 0.00000 0.89031 -0.61855
|
||
|
12 8PX 0.00000 0.97556 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.97556 0.00000 0.00000
|
||
|
14 8PZ -4.50746 0.00000 0.00000 -4.26533 0.78082
|
||
|
15 9PX 0.00000 -0.33674 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000
|
||
|
17 9PZ -1.89541 0.00000 0.00000 -1.29390 -0.07836
|
||
|
18 10D 0 -0.03396 0.00000 0.00000 0.24064 -0.00835
|
||
|
19 10D+1 0.00000 0.05201 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.05201 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 2.17336 0.00000 0.00000 0.93310 -0.34379
|
||
|
24 11D+1 0.00000 -0.01836 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.01836 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S -0.01708 0.00000 0.00000 -0.01685 -0.06638
|
||
|
29 2S 0.22063 0.00000 0.00000 0.09786 -0.17379
|
||
|
30 3S 0.10471 0.00000 0.00000 -0.09315 -1.19048
|
||
|
31 4S -3.58159 0.00000 0.00000 -2.02370 2.11177
|
||
|
32 5S -7.13821 0.00000 0.00000 -5.93488 -0.80421
|
||
|
33 6PX 0.00000 0.22338 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.22338 0.00000 0.00000
|
||
|
35 6PZ 0.10436 0.00000 0.00000 -0.20066 -0.13019
|
||
|
36 7PX 0.00000 -0.93783 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 -0.93783 0.00000 0.00000
|
||
|
38 7PZ -0.25135 0.00000 0.00000 0.89031 0.61855
|
||
|
39 8PX 0.00000 0.97556 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.97556 0.00000 0.00000
|
||
|
41 8PZ -4.50746 0.00000 0.00000 -4.26533 -0.78082
|
||
|
42 9PX 0.00000 -0.33674 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 -0.33674 0.00000 0.00000
|
||
|
44 9PZ -1.89541 0.00000 0.00000 -1.29390 0.07836
|
||
|
45 10D 0 0.03396 0.00000 0.00000 -0.24064 -0.00835
|
||
|
46 10D+1 0.00000 -0.05201 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 -0.05201 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -2.17336 0.00000 0.00000 -0.93310 -0.34379
|
||
|
51 11D+1 0.00000 0.01836 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.01836 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(PIG)--V (PIG)--V (SGG)--V (PIU)--V (PIU)--V
|
||
|
Eigenvalues -- 0.88349 0.88349 0.98673 1.00422 1.00422
|
||
|
1 1 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.15957 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.73563 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.16020 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.19843 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.19853 0.00000 -0.02645 0.00000
|
||
|
7 6PY 0.19853 0.00000 0.00000 0.00000 -0.02645
|
||
|
8 6PZ 0.00000 0.00000 -0.07007 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.91517 0.00000 0.07689 0.00000
|
||
|
10 7PY -0.91517 0.00000 0.00000 0.00000 0.07689
|
||
|
11 7PZ 0.00000 0.00000 0.52763 0.00000 0.00000
|
||
|
12 8PX 0.00000 1.95181 0.00000 -0.21000 0.00000
|
||
|
13 8PY 1.95181 0.00000 0.00000 0.00000 -0.21000
|
||
|
14 8PZ 0.00000 0.00000 -0.64665 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.47056 0.00000 0.04539 0.00000
|
||
|
16 9PY -0.47056 0.00000 0.00000 0.00000 0.04539
|
||
|
17 9PZ 0.00000 0.00000 -0.29859 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.06480 0.00000 0.82728 0.00000
|
||
|
20 10D-1 -0.06480 0.00000 0.00000 0.00000 0.82728
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.84897 0.00000 -0.67285 0.00000
|
||
|
25 11D-1 -0.84897 0.00000 0.00000 0.00000 -0.67285
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 -0.03440 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.15957 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.73563 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.16020 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.19843 0.00000 0.00000
|
||
|
33 6PX 0.00000 -0.19853 0.00000 -0.02645 0.00000
|
||
|
34 6PY -0.19853 0.00000 0.00000 0.00000 -0.02645
|
||
|
35 6PZ 0.00000 0.00000 0.07007 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.91517 0.00000 0.07689 0.00000
|
||
|
37 7PY 0.91517 0.00000 0.00000 0.00000 0.07689
|
||
|
38 7PZ 0.00000 0.00000 -0.52763 0.00000 0.00000
|
||
|
39 8PX 0.00000 -1.95181 0.00000 -0.21000 0.00000
|
||
|
40 8PY -1.95181 0.00000 0.00000 0.00000 -0.21000
|
||
|
41 8PZ 0.00000 0.00000 0.64665 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.47056 0.00000 0.04539 0.00000
|
||
|
43 9PY 0.47056 0.00000 0.00000 0.00000 0.04539
|
||
|
44 9PZ 0.00000 0.00000 0.29859 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.61888 0.00000 0.00000
|
||
|
46 10D+1 0.00000 -0.06480 0.00000 -0.82728 0.00000
|
||
|
47 10D-1 -0.06480 0.00000 0.00000 0.00000 -0.82728
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 1.26626 0.00000 0.00000
|
||
|
51 11D+1 0.00000 -0.84897 0.00000 0.67285 0.00000
|
||
|
52 11D-1 -0.84897 0.00000 0.00000 0.00000 0.67285
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
(DLTG)-- (DLTG)-- (SGG)--V (DLTU)-- (DLTU)--
|
||
|
Eigenvalues -- 1.06356 1.06356 1.11801 1.12716 1.12716
|
||
|
1 1 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.13319 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.91314 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.95694 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.19928 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.14451 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.69893 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.64966 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.36579 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.85280 0.00000 0.00000 0.88384 0.00000
|
||
|
22 10D-2 0.00000 0.85280 0.00000 0.00000 0.88384
|
||
|
23 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.50514 0.00000 0.00000 -0.71938 0.00000
|
||
|
27 11D-2 0.00000 -0.50514 0.00000 0.00000 -0.71938
|
||
|
28 2 S 1S 0.00000 0.00000 -0.05000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.13319 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.91314 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.95694 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -0.19928 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.14451 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 -0.69893 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.64966 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 -0.36579 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.51877 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.85280 0.00000 0.00000 -0.88384 0.00000
|
||
|
49 10D-2 0.00000 0.85280 0.00000 0.00000 -0.88384
|
||
|
50 11D 0 0.00000 0.00000 -0.13670 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 -0.50514 0.00000 0.00000 0.71938 0.00000
|
||
|
54 11D-2 0.00000 -0.50514 0.00000 0.00000 0.71938
|
||
|
51 52 53 54
|
||
|
(PIG)--V (PIG)--V (SGU)--V (SGU)--V
|
||
|
Eigenvalues -- 1.26546 1.26546 1.42822 1.71859
|
||
|
1 1 S 1S 0.00000 0.00000 -0.04579 -0.11322
|
||
|
2 2S 0.00000 0.00000 -0.20682 -0.88313
|
||
|
3 3S 0.00000 0.00000 -0.95630 -2.93463
|
||
|
4 4S 0.00000 0.00000 3.47680 10.40079
|
||
|
5 5S 0.00000 0.00000 3.16490 3.94716
|
||
|
6 6PX 0.00000 -0.03214 0.00000 0.00000
|
||
|
7 6PY -0.03214 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.13261 0.02489
|
||
|
9 7PX 0.00000 0.13798 0.00000 0.00000
|
||
|
10 7PY 0.13798 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.55054 0.06102
|
||
|
12 8PX 0.00000 -0.66592 0.00000 0.00000
|
||
|
13 8PY -0.66592 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -3.15172 -7.71858
|
||
|
15 9PX 0.00000 -0.30762 0.00000 0.00000
|
||
|
16 9PY -0.30762 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.81108 -0.77343
|
||
|
18 10D 0 0.00000 0.00000 -0.94751 0.58718
|
||
|
19 10D+1 0.00000 -0.95857 0.00000 0.00000
|
||
|
20 10D-1 -0.95857 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 1.49166 2.42150
|
||
|
24 11D+1 0.00000 1.11004 0.00000 0.00000
|
||
|
25 11D-1 1.11004 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 0.04579 0.11322
|
||
|
29 2S 0.00000 0.00000 0.20682 0.88313
|
||
|
30 3S 0.00000 0.00000 0.95630 2.93463
|
||
|
31 4S 0.00000 0.00000 -3.47680 -10.40079
|
||
|
32 5S 0.00000 0.00000 -3.16490 -3.94716
|
||
|
33 6PX 0.00000 0.03214 0.00000 0.00000
|
||
|
34 6PY 0.03214 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 -0.13261 0.02489
|
||
|
36 7PX 0.00000 -0.13798 0.00000 0.00000
|
||
|
37 7PY -0.13798 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.55054 0.06102
|
||
|
39 8PX 0.00000 0.66592 0.00000 0.00000
|
||
|
40 8PY 0.66592 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 -3.15172 -7.71858
|
||
|
42 9PX 0.00000 0.30762 0.00000 0.00000
|
||
|
43 9PY 0.30762 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 -0.81108 -0.77343
|
||
|
45 10D 0 0.00000 0.00000 0.94751 -0.58718
|
||
|
46 10D+1 0.00000 -0.95857 0.00000 0.00000
|
||
|
47 10D-1 -0.95857 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -1.49166 -2.42150
|
||
|
51 11D+1 0.00000 1.11004 0.00000 0.00000
|
||
|
52 11D-1 1.11004 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08431
|
||
|
2 2S -0.31252 1.16134
|
||
|
3 3S 0.03049 -0.10858 0.26249
|
||
|
4 4S 0.05091 -0.19587 0.28408 0.32771
|
||
|
5 5S 0.00216 -0.00889 0.01225 0.01811 0.00208
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00287 0.01076 -0.01992 -0.04130 -0.00706
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00714 -0.02771 0.04626 0.10053 0.01913
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00088 -0.00061 0.02727 0.05479 0.01056
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00025 -0.00071 0.00203 0.00081 -0.00033
|
||
|
18 10D 0 0.00042 -0.00143 0.00275 -0.00572 -0.00271
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00129 -0.00593 0.00081 0.00091 -0.00017
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S -0.00002 0.00046 -0.00012 -0.00955 -0.00210
|
||
|
29 2S 0.00046 -0.00396 0.00009 0.03993 0.00915
|
||
|
30 3S -0.00012 0.00009 -0.00863 -0.03988 -0.00662
|
||
|
31 4S -0.00955 0.03993 -0.03988 -0.06944 -0.00543
|
||
|
32 5S -0.00210 0.00915 -0.00662 -0.00543 0.00066
|
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54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8PZ 0.07350
|
||
|
42 9PX 0.00000 0.00312
|
||
|
43 9PY 0.00000 0.00000 0.00312
|
||
|
44 9PZ -0.00225 0.00000 0.00000 0.00015
|
||
|
45 10D 0 0.01776 0.00000 0.00000 -0.00085 0.00552
|
||
|
46 10D+1 0.00000 -0.00121 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 -0.00121 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00294 0.00000 0.00000 -0.00004 0.00048
|
||
|
51 11D+1 0.00000 0.00041 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 10D+1 0.00375
|
||
|
47 10D-1 0.00000 0.00375
|
||
|
48 10D+2 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
51 11D+1 0.00072 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00072 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54
|
||
|
51 11D+1 0.00029
|
||
|
52 11D-1 0.00000 0.00029
|
||
|
53 11D+2 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 1.08431
|
||
|
2 2S -0.31252 1.16134
|
||
|
3 3S 0.03049 -0.10858 0.26249
|
||
|
4 4S 0.05091 -0.19587 0.28408 0.32771
|
||
|
5 5S 0.00216 -0.00889 0.01225 0.01811 0.00208
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00287 0.01076 -0.01992 -0.04130 -0.00706
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00714 -0.02771 0.04626 0.10053 0.01913
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00088 -0.00061 0.02727 0.05479 0.01056
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00025 -0.00071 0.00203 0.00081 -0.00033
|
||
|
18 10D 0 0.00042 -0.00143 0.00275 -0.00572 -0.00271
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00129 -0.00593 0.00081 0.00091 -0.00017
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S -0.00002 0.00046 -0.00012 -0.00955 -0.00210
|
||
|
29 2S 0.00046 -0.00396 0.00009 0.03993 0.00915
|
||
|
30 3S -0.00012 0.00009 -0.00863 -0.03988 -0.00662
|
||
|
31 4S -0.00955 0.03993 -0.03988 -0.06944 -0.00543
|
||
|
32 5S -0.00210 0.00915 -0.00662 -0.00543 0.00066
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ -0.00302 0.01078 -0.01899 -0.00174 0.00685
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00599 -0.02137 0.03669 0.00012 -0.01318
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ -0.00360 0.01715 -0.00540 -0.03107 -0.00928
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ -0.00064 0.00257 -0.00298 -0.00209 0.00025
|
||
|
45 10D 0 0.00217 -0.00790 0.01315 0.00693 -0.00196
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00169 0.00740 -0.00499 -0.00707 -0.00068
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.02282
|
||
|
7 6PY 0.00000 1.02282
|
||
|
8 6PZ 0.00000 0.00000 1.03335
|
||
|
9 7PX -0.05792 0.00000 0.00000 0.15700
|
||
|
10 7PY 0.00000 -0.05792 0.00000 0.00000 0.15700
|
||
|
11 7PZ 0.00000 0.00000 -0.08133 0.00000 0.00000
|
||
|
12 8PX -0.05454 0.00000 0.00000 0.12411 0.00000
|
||
|
13 8PY 0.00000 -0.05454 0.00000 0.00000 0.12411
|
||
|
14 8PZ 0.00000 0.00000 -0.05514 0.00000 0.00000
|
||
|
15 9PX -0.00172 0.00000 0.00000 0.00419 0.00000
|
||
|
16 9PY 0.00000 -0.00172 0.00000 0.00000 0.00419
|
||
|
17 9PZ 0.00000 0.00000 0.00171 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01355 0.00000 0.00000
|
||
|
19 10D+1 0.00862 0.00000 0.00000 -0.02069 0.00000
|
||
|
20 10D-1 0.00000 0.00862 0.00000 0.00000 -0.02069
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00242 0.00000 0.00000
|
||
|
24 11D+1 0.00313 0.00000 0.00000 -0.00648 0.00000
|
||
|
25 11D-1 0.00000 0.00313 0.00000 0.00000 -0.00648
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 0.00302 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.01078 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.01899 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00174 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -0.00685 0.00000 0.00000
|
||
|
33 6PX 0.02967 0.00000 0.00000 -0.06826 0.00000
|
||
|
34 6PY 0.00000 0.02967 0.00000 0.00000 -0.06826
|
||
|
35 6PZ 0.00000 0.00000 -0.03523 0.00000 0.00000
|
||
|
36 7PX -0.06826 0.00000 0.00000 0.15690 0.00000
|
||
|
37 7PY 0.00000 -0.06826 0.00000 0.00000 0.15690
|
||
|
38 7PZ 0.00000 0.00000 0.08106 0.00000 0.00000
|
||
|
39 8PX -0.05385 0.00000 0.00000 0.12412 0.00000
|
||
|
40 8PY 0.00000 -0.05385 0.00000 0.00000 0.12412
|
||
|
41 8PZ 0.00000 0.00000 0.04959 0.00000 0.00000
|
||
|
42 9PX -0.00182 0.00000 0.00000 0.00419 0.00000
|
||
|
43 9PY 0.00000 -0.00182 0.00000 0.00000 0.00419
|
||
|
44 9PZ 0.00000 0.00000 -0.00211 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.01279 0.00000 0.00000
|
||
|
46 10D+1 -0.00898 0.00000 0.00000 0.02068 0.00000
|
||
|
47 10D-1 0.00000 -0.00898 0.00000 0.00000 0.02068
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00247 0.00000 0.00000
|
||
|
51 11D+1 -0.00271 0.00000 0.00000 0.00649 0.00000
|
||
|
52 11D-1 0.00000 -0.00271 0.00000 0.00000 0.00649
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.21104
|
||
|
12 8PX 0.00000 0.09819
|
||
|
13 8PY 0.00000 0.00000 0.09819
|
||
|
14 8PZ 0.12166 0.00000 0.00000 0.07350
|
||
|
15 9PX 0.00000 0.00331 0.00000 0.00000 0.00011
|
||
|
16 9PY 0.00000 0.00000 0.00331 0.00000 0.00000
|
||
|
17 9PZ -0.00436 0.00000 0.00000 -0.00225 0.00000
|
||
|
18 10D 0 -0.03220 0.00000 0.00000 -0.01776 0.00000
|
||
|
19 10D+1 0.00000 -0.01636 0.00000 0.00000 -0.00055
|
||
|
20 10D-1 0.00000 0.00000 -0.01636 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00378 0.00000 0.00000 -0.00294 0.00000
|
||
|
24 11D+1 0.00000 -0.00513 0.00000 0.00000 -0.00017
|
||
|
25 11D-1 0.00000 0.00000 -0.00513 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S -0.00599 0.00000 0.00000 0.00360 0.00000
|
||
|
29 2S 0.02137 0.00000 0.00000 -0.01715 0.00000
|
||
|
30 3S -0.03669 0.00000 0.00000 0.00540 0.00000
|
||
|
31 4S -0.00012 0.00000 0.00000 0.03107 0.00000
|
||
|
32 5S 0.01318 0.00000 0.00000 0.00928 0.00000
|
||
|
33 6PX 0.00000 -0.05385 0.00000 0.00000 -0.00182
|
||
|
34 6PY 0.00000 0.00000 -0.05385 0.00000 0.00000
|
||
|
35 6PZ 0.08106 0.00000 0.00000 0.04959 0.00000
|
||
|
36 7PX 0.00000 0.12412 0.00000 0.00000 0.00419
|
||
|
37 7PY 0.00000 0.00000 0.12412 0.00000 0.00000
|
||
|
38 7PZ -0.18530 0.00000 0.00000 -0.11535 0.00000
|
||
|
39 8PX 0.00000 0.09818 0.00000 0.00000 0.00331
|
||
|
40 8PY 0.00000 0.00000 0.09818 0.00000 0.00000
|
||
|
41 8PZ -0.11535 0.00000 0.00000 -0.07116 0.00000
|
||
|
42 9PX 0.00000 0.00331 0.00000 0.00000 0.00011
|
||
|
43 9PY 0.00000 0.00000 0.00331 0.00000 0.00000
|
||
|
44 9PZ 0.00404 0.00000 0.00000 0.00221 0.00000
|
||
|
45 10D 0 -0.02897 0.00000 0.00000 -0.01697 0.00000
|
||
|
46 10D+1 0.00000 0.01636 0.00000 0.00000 0.00055
|
||
|
47 10D-1 0.00000 0.00000 0.01636 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00572 0.00000 0.00000 -0.00316 0.00000
|
||
|
51 11D+1 0.00000 0.00513 0.00000 0.00000 0.00017
|
||
|
52 11D-1 0.00000 0.00000 0.00513 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00011
|
||
|
17 9PZ 0.00000 0.00015
|
||
|
18 10D 0 0.00000 0.00085 0.00552
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00273
|
||
|
20 10D-1 -0.00055 0.00000 0.00000 0.00000 0.00273
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00004 0.00048 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00085 0.00000
|
||
|
25 11D-1 -0.00017 0.00000 0.00000 0.00000 0.00085
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00064 0.00217 0.00000 0.00000
|
||
|
29 2S 0.00000 -0.00257 -0.00790 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00298 0.01315 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00209 0.00693 0.00000 0.00000
|
||
|
32 5S 0.00000 -0.00025 -0.00196 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00898 0.00000
|
||
|
34 6PY -0.00182 0.00000 0.00000 0.00000 0.00898
|
||
|
35 6PZ 0.00000 -0.00211 -0.01279 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 -0.02068 0.00000
|
||
|
37 7PY 0.00419 0.00000 0.00000 0.00000 -0.02068
|
||
|
38 7PZ 0.00000 0.00404 0.02897 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 -0.01636 0.00000
|
||
|
40 8PY 0.00331 0.00000 0.00000 0.00000 -0.01636
|
||
|
41 8PZ 0.00000 0.00221 0.01697 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 -0.00055 0.00000
|
||
|
43 9PY 0.00011 0.00000 0.00000 0.00000 -0.00055
|
||
|
44 9PZ 0.00000 -0.00014 -0.00081 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00081 0.00512 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 -0.00273 0.00000
|
||
|
47 10D-1 0.00055 0.00000 0.00000 0.00000 -0.00273
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00008 0.00072 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 -0.00085 0.00000
|
||
|
52 11D-1 0.00017 0.00000 0.00000 0.00000 -0.00085
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00026
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00027
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 -0.00169 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00740 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00499 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00707 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -0.00068 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00271 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00271
|
||
|
35 6PZ 0.00000 0.00000 -0.00247 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 -0.00649 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00649
|
||
|
38 7PZ 0.00000 0.00000 0.00572 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 -0.00513 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00513
|
||
|
41 8PZ 0.00000 0.00000 0.00316 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 -0.00017 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00017
|
||
|
44 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 -0.00085 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00085
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 -0.00027 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 1.08431
|
||
|
29 2S 0.00000 0.00000 -0.31252 1.16134
|
||
|
30 3S 0.00000 0.00000 0.03049 -0.10858 0.26249
|
||
|
31 4S 0.00000 0.00000 0.05091 -0.19587 0.28408
|
||
|
32 5S 0.00000 0.00000 0.00216 -0.00889 0.01225
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00287 -0.01076 0.01992
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 -0.00714 0.02771 -0.04626
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 -0.00088 0.00061 -0.02727
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 -0.00025 0.00071 -0.00203
|
||
|
45 10D 0 0.00000 0.00000 0.00042 -0.00143 0.00275
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00129 -0.00593 0.00081
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.32771
|
||
|
32 5S 0.01811 0.00208
|
||
|
33 6PX 0.00000 0.00000 1.02282
|
||
|
34 6PY 0.00000 0.00000 0.00000 1.02282
|
||
|
35 6PZ 0.04130 0.00706 0.00000 0.00000 1.03335
|
||
|
36 7PX 0.00000 0.00000 -0.05792 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 -0.05792 0.00000
|
||
|
38 7PZ -0.10053 -0.01913 0.00000 0.00000 -0.08133
|
||
|
39 8PX 0.00000 0.00000 -0.05454 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 -0.05454 0.00000
|
||
|
41 8PZ -0.05479 -0.01056 0.00000 0.00000 -0.05514
|
||
|
42 9PX 0.00000 0.00000 -0.00172 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 -0.00172 0.00000
|
||
|
44 9PZ -0.00081 0.00033 0.00000 0.00000 0.00171
|
||
|
45 10D 0 -0.00572 -0.00271 0.00000 0.00000 -0.01355
|
||
|
46 10D+1 0.00000 0.00000 -0.00862 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 -0.00862 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00091 -0.00017 0.00000 0.00000 -0.00242
|
||
|
51 11D+1 0.00000 0.00000 -0.00313 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 -0.00313 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PX 0.15700
|
||
|
37 7PY 0.00000 0.15700
|
||
|
38 7PZ 0.00000 0.00000 0.21104
|
||
|
39 8PX 0.12411 0.00000 0.00000 0.09819
|
||
|
40 8PY 0.00000 0.12411 0.00000 0.00000 0.09819
|
||
|
41 8PZ 0.00000 0.00000 0.12166 0.00000 0.00000
|
||
|
42 9PX 0.00419 0.00000 0.00000 0.00331 0.00000
|
||
|
43 9PY 0.00000 0.00419 0.00000 0.00000 0.00331
|
||
|
44 9PZ 0.00000 0.00000 -0.00436 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.03220 0.00000 0.00000
|
||
|
46 10D+1 0.02069 0.00000 0.00000 0.01636 0.00000
|
||
|
47 10D-1 0.00000 0.02069 0.00000 0.00000 0.01636
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00378 0.00000 0.00000
|
||
|
51 11D+1 0.00648 0.00000 0.00000 0.00513 0.00000
|
||
|
52 11D-1 0.00000 0.00648 0.00000 0.00000 0.00513
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8PZ 0.07350
|
||
|
42 9PX 0.00000 0.00011
|
||
|
43 9PY 0.00000 0.00000 0.00011
|
||
|
44 9PZ -0.00225 0.00000 0.00000 0.00015
|
||
|
45 10D 0 0.01776 0.00000 0.00000 -0.00085 0.00552
|
||
|
46 10D+1 0.00000 0.00055 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00055 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00294 0.00000 0.00000 -0.00004 0.00048
|
||
|
51 11D+1 0.00000 0.00017 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 10D+1 0.00273
|
||
|
47 10D-1 0.00000 0.00273
|
||
|
48 10D+2 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00026
|
||
|
51 11D+1 0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00085 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54
|
||
|
51 11D+1 0.00027
|
||
|
52 11D-1 0.00000 0.00027
|
||
|
53 11D+2 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 S 1S 2.16861
|
||
|
2 2S -0.16985 2.32269
|
||
|
3 3S -0.00280 -0.03723 0.52497
|
||
|
4 4S 0.00442 -0.11635 0.48122 0.65543
|
||
|
5 5S 0.00008 -0.00240 0.01246 0.02884 0.00415
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 0.00000 -0.00011 -0.00004
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00343 0.00129
|
||
|
30 3S 0.00000 0.00000 -0.00141 -0.01602 -0.00375
|
||
|
31 4S -0.00011 0.00343 -0.01602 -0.04983 -0.00524
|
||
|
32 5S -0.00004 0.00129 -0.00375 -0.00524 0.00095
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 -0.00025 -0.00007 0.00016
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00001 -0.00052 0.00992 0.00005 -0.00303
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ -0.00012 0.00426 -0.00462 -0.03364 -0.00679
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ -0.00002 0.00050 -0.00215 -0.00229 0.00030
|
||
|
45 10D 0 0.00001 -0.00048 0.00489 0.00209 -0.00013
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00009 0.00270 -0.00476 -0.00610 -0.00019
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.08162
|
||
|
7 6PY 0.00000 2.08162
|
||
|
8 6PZ 0.00000 0.00000 2.06671
|
||
|
9 7PX -0.06705 0.00000 0.00000 0.52152
|
||
|
10 7PY 0.00000 -0.06705 0.00000 0.00000 0.52152
|
||
|
11 7PZ 0.00000 0.00000 -0.05393 0.00000 0.00000
|
||
|
12 8PX -0.01732 0.00000 0.00000 0.28254 0.00000
|
||
|
13 8PY 0.00000 -0.01732 0.00000 0.00000 0.28254
|
||
|
14 8PZ 0.00000 0.00000 -0.00985 0.00000 0.00000
|
||
|
15 9PX -0.00028 0.00000 0.00000 0.00669 0.00000
|
||
|
16 9PY 0.00000 -0.00028 0.00000 0.00000 0.00669
|
||
|
17 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX -0.00008 0.00000 0.00000 0.00428 0.00000
|
||
|
37 7PY 0.00000 -0.00008 0.00000 0.00000 0.00428
|
||
|
38 7PZ 0.00000 0.00000 -0.00238 0.00000 0.00000
|
||
|
39 8PX -0.00036 0.00000 0.00000 0.00665 0.00000
|
||
|
40 8PY 0.00000 -0.00036 0.00000 0.00000 0.00665
|
||
|
41 8PZ 0.00000 0.00000 -0.00385 0.00000 0.00000
|
||
|
42 9PX 0.00008 0.00000 0.00000 -0.00206 0.00000
|
||
|
43 9PY 0.00000 0.00008 0.00000 0.00000 -0.00206
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.00084 0.00000 0.00000
|
||
|
46 10D+1 -0.00016 0.00000 0.00000 0.00589 0.00000
|
||
|
47 10D-1 0.00000 -0.00016 0.00000 0.00000 0.00589
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
51 11D+1 -0.00018 0.00000 0.00000 0.00342 0.00000
|
||
|
52 11D-1 0.00000 -0.00018 0.00000 0.00000 0.00342
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.42208
|
||
|
12 8PX 0.00000 0.39687
|
||
|
13 8PY 0.00000 0.00000 0.39687
|
||
|
14 8PZ 0.15202 0.00000 0.00000 0.14701
|
||
|
15 9PX 0.00000 0.01957 0.00000 0.00000 0.00324
|
||
|
16 9PY 0.00000 0.00000 0.01957 0.00000 0.00000
|
||
|
17 9PZ -0.00175 0.00000 0.00000 -0.00283 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00001 0.00000 0.00000 -0.00012 0.00000
|
||
|
29 2S -0.00052 0.00000 0.00000 0.00426 0.00000
|
||
|
30 3S 0.00992 0.00000 0.00000 -0.00462 0.00000
|
||
|
31 4S 0.00005 0.00000 0.00000 -0.03364 0.00000
|
||
|
32 5S -0.00303 0.00000 0.00000 -0.00679 0.00000
|
||
|
33 6PX 0.00000 -0.00036 0.00000 0.00000 0.00008
|
||
|
34 6PY 0.00000 0.00000 -0.00036 0.00000 0.00000
|
||
|
35 6PZ -0.00238 0.00000 0.00000 -0.00385 0.00000
|
||
|
36 7PX 0.00000 0.00665 0.00000 0.00000 -0.00206
|
||
|
37 7PY 0.00000 0.00000 0.00665 0.00000 0.00000
|
||
|
38 7PZ 0.07865 0.00000 0.00000 0.06406 0.00000
|
||
|
39 8PX 0.00000 -0.00165 0.00000 0.00000 -0.00750
|
||
|
40 8PY 0.00000 0.00000 -0.00165 0.00000 0.00000
|
||
|
41 8PZ 0.06406 0.00000 0.00000 0.04755 0.00000
|
||
|
42 9PX 0.00000 -0.00750 0.00000 0.00000 -0.00215
|
||
|
43 9PY 0.00000 0.00000 -0.00750 0.00000 0.00000
|
||
|
44 9PZ 0.00004 0.00000 0.00000 0.00035 0.00000
|
||
|
45 10D 0 0.01510 0.00000 0.00000 0.00290 0.00000
|
||
|
46 10D+1 0.00000 0.00830 0.00000 0.00000 0.00014
|
||
|
47 10D-1 0.00000 0.00000 0.00830 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00211 0.00000 0.00000 -0.00017 0.00000
|
||
|
51 11D+1 0.00000 0.00434 0.00000 0.00000 0.00003
|
||
|
52 11D-1 0.00000 0.00000 0.00434 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00324
|
||
|
17 9PZ 0.00000 0.00029
|
||
|
18 10D 0 0.00000 0.00000 0.01104
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00648
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00648
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00055 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00091
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 -0.00002 0.00001 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00050 -0.00048 0.00000 0.00000
|
||
|
30 3S 0.00000 -0.00215 0.00489 0.00000 0.00000
|
||
|
31 4S 0.00000 -0.00229 0.00209 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00030 -0.00013 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000
|
||
|
34 6PY 0.00008 0.00000 0.00000 0.00000 -0.00016
|
||
|
35 6PZ 0.00000 0.00000 -0.00084 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00589 0.00000
|
||
|
37 7PY -0.00206 0.00000 0.00000 0.00000 0.00589
|
||
|
38 7PZ 0.00000 0.00004 0.01510 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00830 0.00000
|
||
|
40 8PY -0.00750 0.00000 0.00000 0.00000 0.00830
|
||
|
41 8PZ 0.00000 0.00035 0.00290 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
43 9PY -0.00215 0.00000 0.00000 0.00000 0.00014
|
||
|
44 9PZ 0.00000 -0.00010 0.00005 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00005 0.00256 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00102 0.00000
|
||
|
47 10D-1 0.00014 0.00000 0.00000 0.00000 0.00102
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
52 11D-1 0.00003 0.00000 0.00000 0.00000 0.00048
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00052
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00055
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 -0.00009 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00270 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00476 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00610 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||
|
35 6PZ 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00342 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00342
|
||
|
38 7PZ 0.00000 0.00000 0.00211 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00434 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00434
|
||
|
41 8PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
44 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00048
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 S 1S 0.00000 0.00000 2.16861
|
||
|
29 2S 0.00000 0.00000 -0.16985 2.32269
|
||
|
30 3S 0.00000 0.00000 -0.00280 -0.03723 0.52497
|
||
|
31 4S 0.00000 0.00000 0.00442 -0.11635 0.48122
|
||
|
32 5S 0.00000 0.00000 0.00008 -0.00240 0.01246
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.65543
|
||
|
32 5S 0.02884 0.00415
|
||
|
33 6PX 0.00000 0.00000 2.08162
|
||
|
34 6PY 0.00000 0.00000 0.00000 2.08162
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.06671
|
||
|
36 7PX 0.00000 0.00000 -0.06705 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 -0.06705 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05393
|
||
|
39 8PX 0.00000 0.00000 -0.01732 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 -0.01732 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00985
|
||
|
42 9PX 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 -0.00028 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 7PX 0.52152
|
||
|
37 7PY 0.00000 0.52152
|
||
|
38 7PZ 0.00000 0.00000 0.42208
|
||
|
39 8PX 0.28254 0.00000 0.00000 0.39687
|
||
|
40 8PY 0.00000 0.28254 0.00000 0.00000 0.39687
|
||
|
41 8PZ 0.00000 0.00000 0.15202 0.00000 0.00000
|
||
|
42 9PX 0.00669 0.00000 0.00000 0.01957 0.00000
|
||
|
43 9PY 0.00000 0.00669 0.00000 0.00000 0.01957
|
||
|
44 9PZ 0.00000 0.00000 -0.00175 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8PZ 0.14701
|
||
|
42 9PX 0.00000 0.00324
|
||
|
43 9PY 0.00000 0.00000 0.00324
|
||
|
44 9PZ -0.00283 0.00000 0.00000 0.00029
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.01104
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 10D+1 0.00648
|
||
|
47 10D-1 0.00000 0.00648
|
||
|
48 10D+2 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00052
|
||
|
51 11D+1 0.00091 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00091 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54
|
||
|
51 11D+1 0.00055
|
||
|
52 11D-1 0.00000 0.00055
|
||
|
53 11D+2 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 S 1S 2.00011 1.00005 1.00005 0.00000
|
||
|
2 2S 2.00803 1.00401 1.00401 0.00000
|
||
|
3 3S 0.96047 0.48023 0.48023 0.00000
|
||
|
4 4S 0.94583 0.47291 0.47291 0.00000
|
||
|
5 5S 0.02666 0.01333 0.01333 0.00000
|
||
|
6 6PX 1.99626 0.99869 0.99756 0.00113
|
||
|
7 6PY 1.99626 0.99869 0.99756 0.00113
|
||
|
8 6PZ 1.99557 0.99778 0.99778 0.00000
|
||
|
9 7PX 0.76179 0.51604 0.24575 0.27029
|
||
|
10 7PY 0.76179 0.51604 0.24575 0.27029
|
||
|
11 7PZ 0.68245 0.34122 0.34122 0.00000
|
||
|
12 8PX 0.69143 0.45456 0.23686 0.21770
|
||
|
13 8PY 0.69143 0.45456 0.23686 0.21770
|
||
|
14 8PZ 0.35627 0.17814 0.17814 0.00000
|
||
|
15 9PX 0.01775 0.01272 0.00503 0.00769
|
||
|
16 9PY 0.01775 0.01272 0.00503 0.00769
|
||
|
17 9PZ -0.00752 -0.00376 -0.00376 0.00000
|
||
|
18 10D 0 0.03775 0.01887 0.01887 0.00000
|
||
|
19 10D+1 0.02305 0.01395 0.00910 0.00486
|
||
|
20 10D-1 0.02305 0.01395 0.00910 0.00486
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00561 -0.00281 -0.00281 0.00000
|
||
|
24 11D+1 0.00973 0.00403 0.00570 -0.00167
|
||
|
25 11D-1 0.00973 0.00403 0.00570 -0.00167
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 S 1S 2.00011 1.00005 1.00005 0.00000
|
||
|
29 2S 2.00803 1.00401 1.00401 0.00000
|
||
|
30 3S 0.96047 0.48023 0.48023 0.00000
|
||
|
31 4S 0.94583 0.47291 0.47291 0.00000
|
||
|
32 5S 0.02666 0.01333 0.01333 0.00000
|
||
|
33 6PX 1.99626 0.99869 0.99756 0.00113
|
||
|
34 6PY 1.99626 0.99869 0.99756 0.00113
|
||
|
35 6PZ 1.99557 0.99778 0.99778 0.00000
|
||
|
36 7PX 0.76179 0.51604 0.24575 0.27029
|
||
|
37 7PY 0.76179 0.51604 0.24575 0.27029
|
||
|
38 7PZ 0.68245 0.34122 0.34122 0.00000
|
||
|
39 8PX 0.69143 0.45456 0.23686 0.21770
|
||
|
40 8PY 0.69143 0.45456 0.23686 0.21770
|
||
|
41 8PZ 0.35627 0.17814 0.17814 0.00000
|
||
|
42 9PX 0.01775 0.01272 0.00503 0.00769
|
||
|
43 9PY 0.01775 0.01272 0.00503 0.00769
|
||
|
44 9PZ -0.00752 -0.00376 -0.00376 0.00000
|
||
|
45 10D 0 0.03775 0.01887 0.01887 0.00000
|
||
|
46 10D+1 0.02305 0.01395 0.00910 0.00486
|
||
|
47 10D-1 0.02305 0.01395 0.00910 0.00486
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00561 -0.00281 -0.00281 0.00000
|
||
|
51 11D+1 0.00973 0.00403 0.00570 -0.00167
|
||
|
52 11D-1 0.00973 0.00403 0.00570 -0.00167
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 S 15.809609 0.190391
|
||
|
2 S 0.190391 15.809609
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 S 1.341469 -0.341469
|
||
|
2 S -0.341469 1.341469
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 S 0.000000 1.000000
|
||
|
2 S 0.000000 1.000000
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 S 0.000000 1.000000
|
||
|
2 S 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 161.8186
|
||
|
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= -26.5592 YY= -26.5592 ZZ= -24.0360
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.8411 YY= -0.8411 ZZ= 1.6822
|
||
|
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= -35.9216 YYYY= -35.9216 ZZZZ= -160.4176 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -11.9739 XXZZ= -35.5797 YYZZ= -35.5797
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 7.084642117266D+01 E-N=-2.034770204938D+03 KE= 7.949768368717D+02
|
||
|
Symmetry AG KE= 3.236714274931D+02
|
||
|
Symmetry B1G KE= 1.325229865277D-34
|
||
|
Symmetry B2G KE= 3.717734135759D+01
|
||
|
Symmetry B3G KE= 3.717734135759D+01
|
||
|
Symmetry AU KE= 4.518593749657D-34
|
||
|
Symmetry B1U KE= 3.201523114359D+02
|
||
|
Symmetry B2U KE= 3.839920761374D+01
|
||
|
Symmetry B3U KE= 3.839920761374D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -92.026091 121.179158
|
||
|
2 (SGU)--O -92.026090 121.180769
|
||
|
3 (SGG)--O -9.026209 18.708532
|
||
|
4 (SGU)--O -9.025969 18.704335
|
||
|
5 (SGG)--O -6.711076 17.572641
|
||
|
6 (SGU)--O -6.711076 17.591764
|
||
|
7 (PIU)--O -6.711009 17.593195
|
||
|
8 (PIU)--O -6.711009 17.593195
|
||
|
9 (PIG)--O -6.704711 17.593904
|
||
|
10 (PIG)--O -6.703857 17.593904
|
||
|
11 (SGG)--O -1.115173 2.300042
|
||
|
12 (SGU)--O -0.864689 2.599287
|
||
|
13 (SGG)--O -0.539839 2.075340
|
||
|
14 (PIU)--O -0.531656 1.606409
|
||
|
15 (PIU)--O -0.531656 1.606409
|
||
|
16 (PIG)--O -0.371256 1.989533
|
||
|
17 (PIG)--O -0.371256 1.989533
|
||
|
18 (SGU)--V 0.057259 0.342508
|
||
|
19 (SGG)--V 0.103882 0.316921
|
||
|
20 (PIU)--V 0.112034 0.230990
|
||
|
21 (PIU)--V 0.112034 0.230990
|
||
|
22 (SGG)--V 0.128303 0.275789
|
||
|
23 (PIG)--V 0.140682 0.252136
|
||
|
24 (PIG)--V 0.140682 0.252136
|
||
|
25 (SGU)--V 0.165741 1.685472
|
||
|
26 (SGU)--V 0.254081 0.585624
|
||
|
27 (DLTG)--V 0.292772 0.548222
|
||
|
28 (DLTG)--V 0.292772 0.548222
|
||
|
29 (PIU)--V 0.337949 0.743449
|
||
|
30 (PIU)--V 0.337949 0.743449
|
||
|
31 (SGG)--V 0.429799 0.834218
|
||
|
32 (DLTU)--V 0.431608 0.673800
|
||
|
33 (DLTU)--V 0.431608 0.673800
|
||
|
34 (PIG)--V 0.582393 1.081357
|
||
|
35 (PIG)--V 0.582393 1.081357
|
||
|
36 (SGU)--V 0.604575 1.707175
|
||
|
37 (PIU)--V 0.778747 3.021653
|
||
|
38 (PIU)--V 0.778747 3.021653
|
||
|
39 (SGU)--V 0.853719 2.961940
|
||
|
40 (SGG)--V 0.859481 2.991741
|
||
|
41 (PIG)--V 0.883488 2.665320
|
||
|
42 (PIG)--V 0.883488 2.665320
|
||
|
43 (SGG)--V 0.986726 1.834000
|
||
|
44 (PIU)--V 1.004222 1.756853
|
||
|
45 (PIU)--V 1.004222 1.756853
|
||
|
46 (DLTG)--V 1.063559 1.886729
|
||
|
47 (DLTG)--V 1.063559 1.886729
|
||
|
48 (SGG)--V 1.118007 3.244813
|
||
|
49 (DLTU)--V 1.127155 1.973086
|
||
|
50 (DLTU)--V 1.127155 1.973086
|
||
|
51 (PIG)--V 1.265462 2.251056
|
||
|
52 (PIG)--V 1.265462 2.251056
|
||
|
53 (SGU)--V 1.428222 3.399837
|
||
|
54 (SGU)--V 1.718589 3.182812
|
||
|
Total kinetic energy from orbitals= 7.989559021308D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 S(33) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 1.026012 1.026012 -2.052024
|
||
|
2 Atom 1.026012 1.026012 -2.052024
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000
|
||
|
1 S(33) Bbb 1.0260 42.066 15.010 14.032 0.0056 1.0000 0.0000
|
||
|
Bcc 1.0260 42.066 15.010 14.032 1.0000 -0.0056 0.0000
|
||
|
|
||
|
Baa -2.0520 -84.131 -30.020 -28.063 0.0000 0.0000 1.0000
|
||
|
2 S(33) Bbb 1.0260 42.066 15.010 14.032 0.0000 1.0000 0.0000
|
||
|
Bcc 1.0260 42.066 15.010 14.032 1.0000 0.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 16:46:34 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\S2(3)\LOOS\05-Apr-2
|
||
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
||
|
nt\\G2\\0,3\S\S,1,1.91215538\\Version=ES64L-G09RevD.01\State=3-SGG\HF=
|
||
|
-795.0537202\MP2=-795.342917\MP3=-795.3552783\PUHF=-795.0537202\PMP2-0
|
||
|
=-795.342917\MP4SDQ=-795.3551861\CCSD=-795.3542461\CCSD(T)=-795.367677
|
||
|
7\RMSD=4.737e-09\PG=D*H [C*(S1.S1)]\\@
|
||
|
|
||
|
|
||
|
THE CAUTIOUS SELDOM ERR...CONFUCIUS
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds.
|
||
|
File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 16:46:35 2019.
|