5155 lines
338 KiB
Plaintext
5155 lines
338 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2O2.inp
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Output=H2O2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192458.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192459.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 02:32:34 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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O
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O 1 AA
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H 1 AH4 2 H4AA
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H 2 AH4 1 H4AA 3 H4AAH8 0
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Variables:
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AA 1.44583
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AH4 0.96725
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H4AA 100.44937
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H4AAH8 112.3368
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 16 16 1 1
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AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 02:32:34 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 8 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.445828
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3 1 0 0.951208 0.000000 -0.175427
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4 1 0 -0.361507 0.879834 1.621254
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 O 0.000000
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2 O 1.445828 0.000000
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3 H 0.967249 1.879697 0.000000
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4 H 1.879697 0.967249 2.392779 0.000000
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Stoichiometry H2O2
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Framework group C2[X(H2O2)]
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Deg. of freedom 4
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Full point group C2 NOp 2
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Largest Abelian subgroup C2 NOp 2
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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 8 0 0.000000 0.722914 -0.058843
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2 8 0 0.000000 -0.722914 -0.058843
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3 1 0 0.790147 0.898341 0.470745
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4 1 0 -0.790147 -0.898341 0.470745
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---------------------------------------------------------------------
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Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
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Leave Link 202 at Wed Mar 27 02:32:34 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 68 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.366109326451 -0.111197460254
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.366109326451 -0.111197460254
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0.1428000000D+01 0.1000000000D+01
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Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.366109326451 -0.111197460254
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.366109326451 -0.111197460254
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.366109326451 -0.111197460254
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.366109326451 -0.111197460254
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.366109326451 -0.111197460254
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.366109326451 -0.111197460254
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.366109326451 -0.111197460254
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.366109326451 -0.111197460254
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.366109326451 -0.111197460254
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.366109326451 -0.111197460254
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0.1428000000D+01 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 1.493160871794 1.697617594760 0.889579682035
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 1.493160871794 1.697617594760 0.889579682035
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 1.493160871794 1.697617594760 0.889579682035
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 1.493160871794 1.697617594760 0.889579682035
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 1.493160871794 1.697617594760 0.889579682035
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 1.493160871794 1.697617594760 0.889579682035
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 -1.493160871794 -1.697617594760 0.889579682035
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 -1.493160871794 -1.697617594760 0.889579682035
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 -1.493160871794 -1.697617594760 0.889579682035
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 -1.493160871794 -1.697617594760 0.889579682035
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 -1.493160871794 -1.697617594760 0.889579682035
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 -1.493160871794 -1.697617594760 0.889579682035
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0.1057000000D+01 0.1000000000D+01
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There are 50 symmetry adapted cartesian basis functions of A symmetry.
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There are 50 symmetry adapted cartesian basis functions of B symmetry.
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There are 44 symmetry adapted basis functions of A symmetry.
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There are 44 symmetry adapted basis functions of B symmetry.
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88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 36.9032276141 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Wed Mar 27 02:32:34 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= 88 RedAO= T EigKep= 2.11D-03 NBF= 44 44
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NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44
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Leave Link 302 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -150.934634817755
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
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Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A)
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(B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
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(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
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(A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
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(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
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(B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A)
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(B) (A) (B) (A) (B) (A) (B)
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The electronic state of the initial guess is 1-A.
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Leave Link 401 at Wed Mar 27 02:32:35 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11567156.
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IVT= 50002 IEndB= 50002 NGot= 33554432 MDV= 25823571
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LenX= 25823571 LenY= 25813130
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -150.773366759848
|
|
DIIS: error= 3.81D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -150.773366759848 IErMin= 1 ErrMin= 3.81D-02
|
|
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01
|
|
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.584 Goal= None Shift= 0.000
|
|
GapD= 0.584 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.79D-03 MaxDP=2.73D-02 OVMax= 6.29D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -150.827210676466 Delta-E= -0.053843916618 Rises=F Damp=F
|
|
DIIS: error= 1.01D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -150.827210676466 IErMin= 2 ErrMin= 1.01D-02
|
|
ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 2.19D-01
|
|
IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
|
|
Coeff-Com: 0.109D+00 0.891D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.981D-01 0.902D+00
|
|
Gap= 0.652 Goal= None Shift= 0.000
|
|
RMSDP=8.23D-04 MaxDP=1.56D-02 DE=-5.38D-02 OVMax= 2.47D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -150.834903737929 Delta-E= -0.007693061463 Rises=F Damp=F
|
|
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -150.834903737929 IErMin= 3 ErrMin= 4.83D-03
|
|
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.55D-02
|
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
|
|
Coeff-Com: -0.208D-01 0.235D+00 0.786D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.198D-01 0.224D+00 0.796D+00
|
|
Gap= 0.629 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-04 MaxDP=3.03D-03 DE=-7.69D-03 OVMax= 8.30D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -150.836072145712 Delta-E= -0.001168407783 Rises=F Damp=F
|
|
DIIS: error= 4.08D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -150.836072145712 IErMin= 4 ErrMin= 4.08D-04
|
|
ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.89D-03
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03
|
|
Coeff-Com: -0.155D-02-0.137D-01 0.136D-01 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.154D-02-0.137D-01 0.135D-01 0.100D+01
|
|
Gap= 0.630 Goal= None Shift= 0.000
|
|
RMSDP=3.40D-05 MaxDP=5.28D-04 DE=-1.17D-03 OVMax= 1.15D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -150.836091242423 Delta-E= -0.000019096711 Rises=F Damp=F
|
|
DIIS: error= 1.68D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -150.836091242423 IErMin= 5 ErrMin= 1.68D-04
|
|
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.53D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
|
|
Coeff-Com: 0.164D-02-0.153D-01-0.579D-01-0.160D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.164D-02-0.153D-01-0.578D-01-0.160D+00 0.123D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=1.73D-05 MaxDP=2.47D-04 DE=-1.91D-05 OVMax= 6.98D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -150.836094096907 Delta-E= -0.000002854484 Rises=F Damp=F
|
|
DIIS: error= 2.26D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -150.836094096907 IErMin= 6 ErrMin= 2.26D-05
|
|
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.24D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01
|
|
Coeff: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=4.74D-06 MaxDP=4.83D-05 DE=-2.85D-06 OVMax= 1.84D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -150.836094244246 Delta-E= -0.000000147339 Rises=F Damp=F
|
|
DIIS: error= 4.31D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -150.836094244246 IErMin= 7 ErrMin= 4.31D-06
|
|
ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 5.39D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00
|
|
Coeff-Com: 0.129D+01
|
|
Coeff: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00
|
|
Coeff: 0.129D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=7.90D-07 MaxDP=6.96D-06 DE=-1.47D-07 OVMax= 4.29D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -150.836094249752 Delta-E= -0.000000005506 Rises=F Damp=F
|
|
DIIS: error= 1.62D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -150.836094249752 IErMin= 8 ErrMin= 1.62D-06
|
|
ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.67D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00
|
|
Coeff-Com: -0.803D+00 0.170D+01
|
|
Coeff: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00
|
|
Coeff: -0.803D+00 0.170D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-07 MaxDP=4.78D-06 DE=-5.51D-09 OVMax= 2.94D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -150.836094250938 Delta-E= -0.000000001186 Rises=F Damp=F
|
|
DIIS: error= 6.00D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -150.836094250938 IErMin= 9 ErrMin= 6.00D-07
|
|
ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.61D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02
|
|
Coeff-Com: 0.236D+00-0.830D+00 0.160D+01
|
|
Coeff: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02
|
|
Coeff: 0.236D+00-0.830D+00 0.160D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-07 MaxDP=1.77D-06 DE=-1.19D-09 OVMax= 1.20D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -150.836094251086 Delta-E= -0.000000000148 Rises=F Damp=F
|
|
DIIS: error= 1.83D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -150.836094251086 IErMin=10 ErrMin= 1.83D-07
|
|
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.01D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01
|
|
Coeff-Com: 0.191D-01 0.332D-01-0.445D+00 0.140D+01
|
|
Coeff: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01
|
|
Coeff: 0.191D-01 0.332D-01-0.445D+00 0.140D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=5.37D-08 MaxDP=5.70D-07 DE=-1.48D-10 OVMax= 3.71D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -150.836094251098 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 2.44D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -150.836094251098 IErMin=11 ErrMin= 2.44D-08
|
|
ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 2.54D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02
|
|
Coeff-Com: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01
|
|
Coeff: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02
|
|
Coeff: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01
|
|
Gap= 0.631 Goal= None Shift= 0.000
|
|
RMSDP=6.87D-09 MaxDP=7.20D-08 DE=-1.13D-11 OVMax= 4.27D-07
|
|
|
|
SCF Done: E(ROHF) = -150.836094251 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.69D-08 -V/T= 2.0015
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.506124857152D+02 PE=-4.321748842857D+02 EE= 9.382307670540D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 02:32:38 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.19D-04
|
|
Largest core mixing into a valence orbital is 2.10D-05
|
|
Largest valence mixing into a core orbital is 1.19D-04
|
|
Largest core mixing into a valence orbital is 2.10D-05
|
|
Range of M.O.s used for correlation: 3 88
|
|
NBasis= 88 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 86 NOA= 7 NOB= 7 NVA= 79 NVB= 79
|
|
Singles contribution to E2= -0.5011457876D-14
|
|
Leave Link 801 at Wed Mar 27 02:32:39 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 33167254
|
|
LASXX= 1043161 LTotXX= 1043161 LenRXX= 2129986
|
|
LTotAB= 1086825 MaxLAS= 1661520 LenRXY= 0
|
|
NonZer= 3173147 LenScr= 5308416 LnRSAI= 1661520
|
|
LnScr1= 2949120 LExtra= 0 Total= 12049042
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33167254
|
|
LASXX= 1043161 LTotXX= 1043161 LenRXX= 1961201
|
|
LTotAB= 918040 MaxLAS= 1661520 LenRXY= 0
|
|
NonZer= 3004362 LenScr= 5046272 LnRSAI= 1661520
|
|
LnScr1= 2949120 LExtra= 0 Total= 11618113
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1530443775D-01 E2= -0.6161856426D-01
|
|
alpha-beta T2 = 0.8999817917D-01 E2= -0.3733624076D+00
|
|
beta-beta T2 = 0.1530443775D-01 E2= -0.6161856426D-01
|
|
ANorm= 0.1058587292D+01
|
|
E2 = -0.4965995361D+00 EUMP2 = -0.15133269378720D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.15083609425D+03 E(PMP2)= -0.15133269379D+03
|
|
Leave Link 804 at Wed Mar 27 02:32:43 2019, MaxMem= 33554432 cpu: 2.8
|
|
(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=11518572.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.13096399D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.9650643D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4867744883
|
|
E3= -0.30730428D-02 EROMP3= -0.15133576683D+03
|
|
E4(SDQ)= -0.53784804D-02 ROMP4(SDQ)= -0.15134114531D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.48657618 E(Corr)= -151.32267043
|
|
NORM(A)= 0.10556063D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.7653536D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4874707902
|
|
DE(Corr)= -0.48957075 E(CORR)= -151.32566500 Delta=-2.99D-03
|
|
NORM(A)= 0.10556380D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7424768D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4953272178
|
|
DE(Corr)= -0.49264708 E(CORR)= -151.32874133 Delta=-3.08D-03
|
|
NORM(A)= 0.10584438D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.3662489D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5049016793
|
|
DE(Corr)= -0.49675073 E(CORR)= -151.33284498 Delta=-4.10D-03
|
|
NORM(A)= 0.10643235D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.4414088D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5037626400
|
|
DE(Corr)= -0.50494415 E(CORR)= -151.34103840 Delta=-8.19D-03
|
|
NORM(A)= 0.10636260D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.3182309D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5040287111
|
|
DE(Corr)= -0.50375062 E(CORR)= -151.33984487 Delta= 1.19D-03
|
|
NORM(A)= 0.10638679D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4967344D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5040229384
|
|
DE(Corr)= -0.50402886 E(CORR)= -151.34012312 Delta=-2.78D-04
|
|
NORM(A)= 0.10638768D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.5077939D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5040293783
|
|
DE(Corr)= -0.50402988 E(CORR)= -151.34012413 Delta=-1.01D-06
|
|
NORM(A)= 0.10638799D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.7626659D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5040273951
|
|
DE(Corr)= -0.50402680 E(CORR)= -151.34012105 Delta= 3.08D-06
|
|
NORM(A)= 0.10638803D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3059822D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5040283552
|
|
DE(Corr)= -0.50402747 E(CORR)= -151.34012172 Delta=-6.69D-07
|
|
NORM(A)= 0.10638811D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.0351269D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5040281224
|
|
DE(Corr)= -0.50402769 E(CORR)= -151.34012195 Delta=-2.29D-07
|
|
NORM(A)= 0.10638815D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.1116078D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5040281991
|
|
DE(Corr)= -0.50402811 E(CORR)= -151.34012236 Delta=-4.16D-07
|
|
NORM(A)= 0.10638816D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2175071D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5040280747
|
|
DE(Corr)= -0.50402805 E(CORR)= -151.34012230 Delta= 6.57D-08
|
|
NORM(A)= 0.10638816D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 5.0696897D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5040280718
|
|
DE(Corr)= -0.50402808 E(CORR)= -151.34012233 Delta=-3.03D-08
|
|
NORM(A)= 0.10638815D+01
|
|
CI/CC converged in 14 iterations to DelEn=-3.03D-08 Conv= 1.00D-07 ErrA1= 5.07D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.95D-02
|
|
Time for triples= 88.52 seconds.
|
|
T4(CCSD)= -0.18954307D-01
|
|
T5(CCSD)= 0.56796421D-03
|
|
CCSD(T)= -0.15135850867D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 02:46:19 2019, MaxMem= 33554432 cpu: 123.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
|
|
(B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
|
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129
|
|
Alpha occ. eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333
|
|
Alpha virt. eigenvalues -- 0.14757 0.15733 0.28306 0.55783 0.57909
|
|
Alpha virt. eigenvalues -- 0.66685 0.67584 0.75722 0.78526 0.83146
|
|
Alpha virt. eigenvalues -- 0.85193 0.86365 0.87757 0.99947 1.00530
|
|
Alpha virt. eigenvalues -- 1.28508 1.31836 1.52250 1.61750 1.68190
|
|
Alpha virt. eigenvalues -- 1.76767 1.98840 2.06878 2.07958 2.14450
|
|
Alpha virt. eigenvalues -- 2.19519 2.35824 2.41821 2.54071 2.84903
|
|
Alpha virt. eigenvalues -- 2.95100 3.45487 3.49547 3.57450 3.58435
|
|
Alpha virt. eigenvalues -- 3.72484 3.80869 3.85528 3.90126 4.00465
|
|
Alpha virt. eigenvalues -- 4.02467 4.04508 4.11904 4.19623 4.23964
|
|
Alpha virt. eigenvalues -- 4.37293 4.46565 4.50780 4.73235 4.83001
|
|
Alpha virt. eigenvalues -- 4.88114 5.18268 5.25602 5.38917 5.45815
|
|
Alpha virt. eigenvalues -- 5.57027 5.70970 5.97989 6.30523 6.30540
|
|
Alpha virt. eigenvalues -- 6.58298 6.77808 6.82638 6.84854 6.86736
|
|
Alpha virt. eigenvalues -- 6.89348 7.06454 7.06595 7.10218 7.14127
|
|
Alpha virt. eigenvalues -- 7.20458 7.27027 7.39128 7.54475 7.58766
|
|
Alpha virt. eigenvalues -- 8.00317 8.12652 11.11332 11.65180
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129
|
|
1 1 O 1S 0.69089 0.69082 -0.14251 -0.14555 0.01373
|
|
2 2S -0.00563 -0.00602 0.35109 0.35979 -0.04239
|
|
3 3S 0.03041 0.03074 0.09394 0.10178 -0.01082
|
|
4 4S 0.00177 0.00130 0.18507 0.24935 -0.07928
|
|
5 5PX 0.00087 0.00086 0.01580 0.03642 0.08679
|
|
6 5PY -0.00091 -0.00108 -0.03671 0.04528 0.10741
|
|
7 5PZ 0.00065 0.00065 0.01369 0.02066 0.17085
|
|
8 6PX -0.00062 -0.00062 0.02176 0.04917 0.10443
|
|
9 6PY 0.00031 0.00130 -0.05845 0.05318 0.14542
|
|
10 6PZ -0.00047 -0.00047 0.01929 0.02873 0.21349
|
|
11 7PX 0.00017 -0.00003 0.00217 0.01088 0.04755
|
|
12 7PY -0.00030 -0.00020 -0.01292 0.01587 0.06951
|
|
13 7PZ 0.00017 0.00003 0.00471 0.00831 0.11947
|
|
14 8D 0 0.00005 0.00004 -0.00210 0.00124 0.00277
|
|
15 8D+1 0.00000 0.00001 0.00184 0.00298 0.00534
|
|
16 8D-1 0.00001 -0.00001 0.00000 0.00094 -0.00122
|
|
17 8D+2 0.00009 0.00008 -0.00214 0.00451 0.00692
|
|
18 8D-2 0.00000 -0.00001 0.00039 0.00068 0.00241
|
|
19 9D 0 -0.00002 0.00041 -0.00639 0.00264 0.01133
|
|
20 9D+1 -0.00023 -0.00025 0.00306 0.00572 0.01131
|
|
21 9D-1 -0.00007 0.00000 -0.00164 0.00154 -0.00657
|
|
22 9D+2 -0.00020 0.00052 -0.00815 0.01017 0.01840
|
|
23 9D-2 -0.00010 -0.00002 -0.00015 0.00175 0.00387
|
|
24 10F 0 0.00002 0.00003 -0.00071 -0.00081 -0.00295
|
|
25 10F+1 -0.00001 -0.00002 0.00028 0.00027 0.00127
|
|
26 10F-1 0.00005 -0.00014 0.00221 -0.00050 -0.00199
|
|
27 10F+2 -0.00005 -0.00002 0.00055 0.00113 -0.00079
|
|
28 10F-2 -0.00001 0.00002 0.00003 0.00087 0.00110
|
|
29 10F+3 -0.00001 -0.00002 0.00033 0.00019 0.00025
|
|
30 10F-3 0.00006 -0.00017 0.00273 -0.00021 -0.00164
|
|
31 2 O 1S 0.69089 -0.69082 -0.14251 0.14555 0.01373
|
|
32 2S -0.00563 0.00602 0.35109 -0.35979 -0.04239
|
|
33 3S 0.03041 -0.03074 0.09394 -0.10178 -0.01082
|
|
34 4S 0.00177 -0.00130 0.18507 -0.24935 -0.07928
|
|
35 5PX -0.00087 0.00086 -0.01580 0.03642 -0.08679
|
|
36 5PY 0.00091 -0.00108 0.03671 0.04528 -0.10741
|
|
37 5PZ 0.00065 -0.00065 0.01369 -0.02066 0.17085
|
|
38 6PX 0.00062 -0.00062 -0.02176 0.04917 -0.10443
|
|
39 6PY -0.00031 0.00130 0.05845 0.05318 -0.14542
|
|
40 6PZ -0.00047 0.00047 0.01929 -0.02873 0.21349
|
|
41 7PX -0.00017 -0.00003 -0.00217 0.01088 -0.04755
|
|
42 7PY 0.00030 -0.00020 0.01292 0.01587 -0.06951
|
|
43 7PZ 0.00017 -0.00003 0.00471 -0.00831 0.11947
|
|
44 8D 0 0.00005 -0.00004 -0.00210 -0.00124 0.00277
|
|
45 8D+1 0.00000 0.00001 -0.00184 0.00298 -0.00534
|
|
46 8D-1 -0.00001 -0.00001 0.00000 0.00094 0.00122
|
|
47 8D+2 0.00009 -0.00008 -0.00214 -0.00451 0.00692
|
|
48 8D-2 0.00000 0.00001 0.00039 -0.00068 0.00241
|
|
49 9D 0 -0.00002 -0.00041 -0.00639 -0.00264 0.01133
|
|
50 9D+1 0.00023 -0.00025 -0.00306 0.00572 -0.01131
|
|
51 9D-1 0.00007 0.00000 0.00164 0.00154 0.00657
|
|
52 9D+2 -0.00020 -0.00052 -0.00815 -0.01017 0.01840
|
|
53 9D-2 -0.00010 0.00002 -0.00015 -0.00175 0.00387
|
|
54 10F 0 0.00002 -0.00003 -0.00071 0.00081 -0.00295
|
|
55 10F+1 0.00001 -0.00002 -0.00028 0.00027 -0.00127
|
|
56 10F-1 -0.00005 -0.00014 -0.00221 -0.00050 0.00199
|
|
57 10F+2 -0.00005 0.00002 0.00055 -0.00113 -0.00079
|
|
58 10F-2 -0.00001 -0.00002 0.00003 -0.00087 0.00110
|
|
59 10F+3 0.00001 -0.00002 -0.00033 0.00019 -0.00025
|
|
60 10F-3 -0.00006 -0.00017 -0.00273 -0.00021 0.00164
|
|
61 3 H 1S 0.00043 0.00031 0.05659 0.08290 0.10634
|
|
62 2S 0.00023 0.00054 0.04677 0.07520 0.16420
|
|
63 3S -0.00037 -0.00010 0.00070 0.00648 0.03517
|
|
64 4PX -0.00018 -0.00014 -0.00741 -0.00977 -0.00995
|
|
65 4PY -0.00008 -0.00009 -0.00253 -0.00139 0.00038
|
|
66 4PZ -0.00011 -0.00009 -0.00484 -0.00652 -0.00405
|
|
67 5PX -0.00015 -0.00027 -0.00760 -0.00883 -0.02183
|
|
68 5PY 0.00009 -0.00012 -0.00267 0.00065 0.00196
|
|
69 5PZ -0.00013 -0.00019 -0.00500 -0.00610 -0.00453
|
|
70 6D 0 0.00001 -0.00004 -0.00012 -0.00003 -0.00112
|
|
71 6D+1 -0.00007 -0.00005 0.00142 0.00217 0.00304
|
|
72 6D-1 0.00001 0.00002 0.00054 0.00024 -0.00050
|
|
73 6D+2 -0.00003 -0.00010 0.00110 0.00177 0.00313
|
|
74 6D-2 0.00001 0.00004 0.00086 0.00028 -0.00011
|
|
75 4 H 1S 0.00043 -0.00031 0.05659 -0.08290 0.10634
|
|
76 2S 0.00023 -0.00054 0.04677 -0.07520 0.16420
|
|
77 3S -0.00037 0.00010 0.00070 -0.00648 0.03517
|
|
78 4PX 0.00018 -0.00014 0.00741 -0.00977 0.00995
|
|
79 4PY 0.00008 -0.00009 0.00253 -0.00139 -0.00038
|
|
80 4PZ -0.00011 0.00009 -0.00484 0.00652 -0.00405
|
|
81 5PX 0.00015 -0.00027 0.00760 -0.00883 0.02183
|
|
82 5PY -0.00009 -0.00012 0.00267 0.00065 -0.00196
|
|
83 5PZ -0.00013 0.00019 -0.00500 0.00610 -0.00453
|
|
84 6D 0 0.00001 0.00004 -0.00012 0.00003 -0.00112
|
|
85 6D+1 0.00007 -0.00005 -0.00142 0.00217 -0.00304
|
|
86 6D-1 -0.00001 0.00002 -0.00054 0.00024 0.00050
|
|
87 6D+2 -0.00003 0.00010 0.00110 -0.00177 0.00313
|
|
88 6D-2 0.00001 -0.00004 0.00086 -0.00028 -0.00011
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333 0.14757
|
|
1 1 O 1S 0.04702 -0.02888 0.03080 0.01776 0.04692
|
|
2 2S -0.12654 0.07206 -0.07610 -0.04954 -0.05543
|
|
3 3S -0.03806 0.02554 -0.02585 -0.01543 -0.02827
|
|
4 4S -0.18752 0.08043 -0.13676 -0.06856 -0.84174
|
|
5 5PX 0.21098 0.04721 0.22354 -0.07101 -0.04960
|
|
6 5PY -0.02446 0.18502 -0.10126 -0.00944 -0.03113
|
|
7 5PZ 0.03884 -0.14875 -0.07611 0.25944 -0.04122
|
|
8 6PX 0.25973 0.05854 0.27696 -0.09062 -0.10981
|
|
9 6PY -0.02870 0.24678 -0.13519 -0.01124 -0.05427
|
|
10 6PZ 0.04297 -0.18792 -0.09909 0.32411 -0.08005
|
|
11 7PX 0.14481 0.03276 0.21887 -0.08511 -0.26201
|
|
12 7PY -0.03118 0.15689 -0.09746 -0.02006 -0.09139
|
|
13 7PZ 0.01052 -0.14450 -0.08120 0.26694 -0.20089
|
|
14 8D 0 -0.00144 0.00142 -0.00340 0.00229 0.00080
|
|
15 8D+1 0.00456 -0.00039 0.00253 0.00364 -0.00035
|
|
16 8D-1 0.00063 0.00375 0.00104 0.00142 0.00075
|
|
17 8D+2 0.00309 0.00599 0.00116 0.00009 0.00210
|
|
18 8D-2 -0.00265 0.00183 0.00082 0.00166 0.00038
|
|
19 9D 0 -0.00334 0.00526 -0.01119 0.00772 0.00054
|
|
20 9D+1 0.00876 -0.00313 0.00641 0.00811 -0.02700
|
|
21 9D-1 0.00006 0.01538 0.00301 0.00372 -0.00401
|
|
22 9D+2 0.00494 0.01973 0.00033 -0.00173 -0.01927
|
|
23 9D-2 -0.01438 0.00633 -0.00033 0.00581 -0.01113
|
|
24 10F 0 -0.00121 0.00176 0.00013 -0.00051 0.00267
|
|
25 10F+1 -0.00114 -0.00136 -0.00111 0.00269 -0.00132
|
|
26 10F-1 0.00025 -0.00268 0.00088 0.00076 -0.00081
|
|
27 10F+2 0.00153 0.00226 0.00262 0.00028 -0.00218
|
|
28 10F-2 -0.00028 0.00103 -0.00056 0.00077 -0.00185
|
|
29 10F+3 -0.00282 -0.00017 0.00074 0.00140 -0.00149
|
|
30 10F-3 0.00074 -0.00212 0.00171 -0.00002 -0.00221
|
|
31 2 O 1S -0.04702 -0.02888 0.03080 -0.01776 0.04692
|
|
32 2S 0.12654 0.07206 -0.07610 0.04954 -0.05543
|
|
33 3S 0.03806 0.02554 -0.02585 0.01543 -0.02827
|
|
34 4S 0.18752 0.08043 -0.13676 0.06856 -0.84174
|
|
35 5PX 0.21098 -0.04721 -0.22354 -0.07101 0.04960
|
|
36 5PY -0.02446 -0.18502 0.10126 -0.00944 0.03113
|
|
37 5PZ -0.03884 -0.14875 -0.07611 -0.25944 -0.04122
|
|
38 6PX 0.25973 -0.05854 -0.27696 -0.09062 0.10981
|
|
39 6PY -0.02870 -0.24678 0.13519 -0.01124 0.05427
|
|
40 6PZ -0.04297 -0.18792 -0.09909 -0.32411 -0.08005
|
|
41 7PX 0.14481 -0.03276 -0.21887 -0.08511 0.26201
|
|
42 7PY -0.03118 -0.15689 0.09746 -0.02006 0.09139
|
|
43 7PZ -0.01052 -0.14450 -0.08120 -0.26694 -0.20089
|
|
44 8D 0 0.00144 0.00142 -0.00340 -0.00229 0.00080
|
|
45 8D+1 0.00456 0.00039 -0.00253 0.00364 0.00035
|
|
46 8D-1 0.00063 -0.00375 -0.00104 0.00142 -0.00075
|
|
47 8D+2 -0.00309 0.00599 0.00116 -0.00009 0.00210
|
|
48 8D-2 0.00265 0.00183 0.00082 -0.00166 0.00038
|
|
49 9D 0 0.00334 0.00526 -0.01119 -0.00772 0.00054
|
|
50 9D+1 0.00876 0.00313 -0.00641 0.00811 0.02700
|
|
51 9D-1 0.00006 -0.01538 -0.00301 0.00372 0.00401
|
|
52 9D+2 -0.00494 0.01973 0.00033 0.00173 -0.01927
|
|
53 9D-2 0.01438 0.00633 -0.00033 -0.00581 -0.01113
|
|
54 10F 0 0.00121 0.00176 0.00013 0.00051 0.00267
|
|
55 10F+1 -0.00114 0.00136 0.00111 0.00269 0.00132
|
|
56 10F-1 0.00025 0.00268 -0.00088 0.00076 0.00081
|
|
57 10F+2 -0.00153 0.00226 0.00262 -0.00028 -0.00218
|
|
58 10F-2 0.00028 0.00103 -0.00056 -0.00077 -0.00185
|
|
59 10F+3 -0.00282 0.00017 -0.00074 0.00140 0.00149
|
|
60 10F-3 0.00074 0.00212 -0.00171 -0.00002 0.00221
|
|
61 3 H 1S 0.08839 0.01558 0.06133 0.04671 0.02697
|
|
62 2S 0.15664 0.03401 0.10524 0.07897 0.18609
|
|
63 3S 0.03108 0.02377 -0.00101 0.02001 1.03311
|
|
64 4PX -0.00551 0.00029 -0.00182 -0.00709 0.00642
|
|
65 4PY -0.00304 0.00526 -0.00431 -0.00115 0.00046
|
|
66 4PZ -0.00663 -0.00464 -0.00724 0.00370 0.00307
|
|
67 5PX -0.01629 -0.00127 0.00549 -0.01522 -0.12057
|
|
68 5PY -0.01015 0.00960 -0.00313 0.00214 -0.02855
|
|
69 5PZ -0.01710 -0.01472 -0.01604 0.01575 -0.07328
|
|
70 6D 0 0.00015 0.00224 0.00220 -0.00269 -0.00108
|
|
71 6D+1 0.00400 0.00172 0.00241 -0.00067 0.01301
|
|
72 6D-1 0.00108 -0.00083 0.00120 0.00002 0.00290
|
|
73 6D+2 0.00079 0.00092 -0.00020 0.00257 0.00940
|
|
74 6D-2 0.00116 -0.00188 0.00126 0.00035 0.00534
|
|
75 4 H 1S -0.08839 0.01558 0.06133 -0.04671 0.02697
|
|
76 2S -0.15664 0.03401 0.10524 -0.07897 0.18609
|
|
77 3S -0.03108 0.02377 -0.00101 -0.02001 1.03311
|
|
78 4PX -0.00551 -0.00029 0.00182 -0.00709 -0.00642
|
|
79 4PY -0.00304 -0.00526 0.00431 -0.00115 -0.00046
|
|
80 4PZ 0.00663 -0.00464 -0.00724 -0.00370 0.00307
|
|
81 5PX -0.01629 0.00127 -0.00549 -0.01522 0.12057
|
|
82 5PY -0.01015 -0.00960 0.00313 0.00214 0.02855
|
|
83 5PZ 0.01710 -0.01472 -0.01604 -0.01575 -0.07328
|
|
84 6D 0 -0.00015 0.00224 0.00220 0.00269 -0.00108
|
|
85 6D+1 0.00400 -0.00172 -0.00241 -0.00067 -0.01301
|
|
86 6D-1 0.00108 0.00083 -0.00120 0.00002 -0.00290
|
|
87 6D+2 -0.00079 0.00092 -0.00020 -0.00257 0.00940
|
|
88 6D-2 -0.00116 -0.00188 0.00126 -0.00035 0.00534
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.15733 0.28306 0.55783 0.57909 0.66685
|
|
1 1 O 1S 0.04875 0.05088 0.04039 0.01800 0.00466
|
|
2 2S -0.10243 -0.12757 -0.08460 -0.09050 -0.11342
|
|
3 3S -0.03426 -0.03512 -0.00905 -0.01284 0.00382
|
|
4 4S -0.72888 -0.46831 -1.23561 0.06563 -1.73157
|
|
5 5PX -0.06111 0.04657 -0.03928 -0.11750 0.09834
|
|
6 5PY 0.07398 0.24160 0.00442 0.00877 0.03636
|
|
7 5PZ -0.03572 0.02373 -0.05793 -0.05574 0.10281
|
|
8 6PX -0.09626 0.06675 -0.13987 -0.13688 -0.05409
|
|
9 6PY 0.10439 0.29297 -0.02367 0.11173 0.00891
|
|
10 6PZ -0.06977 0.03056 -0.14963 -0.07129 0.09755
|
|
11 7PX -0.33190 0.15569 -0.62406 -0.42131 -1.56815
|
|
12 7PY 0.01970 0.95361 0.35599 -0.26821 -0.18408
|
|
13 7PZ -0.17806 0.10039 -0.64033 -0.09634 -0.89702
|
|
14 8D 0 -0.00125 -0.00645 -0.00286 0.00038 -0.00332
|
|
15 8D+1 0.00148 -0.00093 0.01506 0.00949 0.01461
|
|
16 8D-1 0.00134 0.00096 -0.00211 0.00422 -0.00057
|
|
17 8D+2 -0.00178 -0.01107 0.00396 0.01027 0.01399
|
|
18 8D-2 0.00282 0.00090 0.00494 0.00085 -0.00852
|
|
19 9D 0 -0.00303 0.00975 0.00847 0.00010 0.02379
|
|
20 9D+1 -0.02288 0.00452 -0.06081 0.00182 -0.19292
|
|
21 9D-1 -0.00438 0.01098 0.00327 0.00374 -0.05125
|
|
22 9D+2 -0.02493 0.01908 -0.03783 0.01587 -0.10645
|
|
23 9D-2 -0.00234 0.00762 -0.01829 0.00111 0.00403
|
|
24 10F 0 0.00094 -0.00102 0.00832 0.00408 0.00739
|
|
25 10F+1 -0.00005 -0.00042 -0.00578 0.00007 -0.00360
|
|
26 10F-1 -0.00001 -0.00258 -0.00108 0.00093 -0.00356
|
|
27 10F+2 -0.00179 0.00014 -0.01258 -0.00288 -0.01876
|
|
28 10F-2 -0.00033 0.00241 -0.00668 -0.00206 -0.00191
|
|
29 10F+3 -0.00002 -0.00262 -0.00668 -0.00176 -0.00716
|
|
30 10F-3 -0.00043 -0.00165 -0.00284 -0.00453 -0.00796
|
|
31 2 O 1S -0.04875 -0.05088 -0.04039 0.01800 0.00466
|
|
32 2S 0.10243 0.12757 0.08460 -0.09050 -0.11342
|
|
33 3S 0.03426 0.03512 0.00905 -0.01284 0.00382
|
|
34 4S 0.72888 0.46831 1.23561 0.06563 -1.73157
|
|
35 5PX -0.06111 0.04657 -0.03928 0.11750 -0.09834
|
|
36 5PY 0.07398 0.24160 0.00442 -0.00877 -0.03636
|
|
37 5PZ 0.03572 -0.02373 0.05793 -0.05574 0.10281
|
|
38 6PX -0.09626 0.06675 -0.13987 0.13688 0.05409
|
|
39 6PY 0.10439 0.29297 -0.02367 -0.11173 -0.00891
|
|
40 6PZ 0.06977 -0.03056 0.14963 -0.07129 0.09755
|
|
41 7PX -0.33190 0.15569 -0.62406 0.42131 1.56815
|
|
42 7PY 0.01970 0.95361 0.35599 0.26821 0.18408
|
|
43 7PZ 0.17806 -0.10039 0.64033 -0.09634 -0.89702
|
|
44 8D 0 0.00125 0.00645 0.00286 0.00038 -0.00332
|
|
45 8D+1 0.00148 -0.00093 0.01506 -0.00949 -0.01461
|
|
46 8D-1 0.00134 0.00096 -0.00211 -0.00422 0.00057
|
|
47 8D+2 0.00178 0.01107 -0.00396 0.01027 0.01399
|
|
48 8D-2 -0.00282 -0.00090 -0.00494 0.00085 -0.00852
|
|
49 9D 0 0.00303 -0.00975 -0.00847 0.00010 0.02379
|
|
50 9D+1 -0.02288 0.00452 -0.06081 -0.00182 0.19292
|
|
51 9D-1 -0.00438 0.01098 0.00327 -0.00374 0.05125
|
|
52 9D+2 0.02493 -0.01908 0.03783 0.01587 -0.10645
|
|
53 9D-2 0.00234 -0.00762 0.01829 0.00111 0.00403
|
|
54 10F 0 -0.00094 0.00102 -0.00832 0.00408 0.00739
|
|
55 10F+1 -0.00005 -0.00042 -0.00578 -0.00007 0.00360
|
|
56 10F-1 -0.00001 -0.00258 -0.00108 -0.00093 0.00356
|
|
57 10F+2 0.00179 -0.00014 0.01258 -0.00288 -0.01876
|
|
58 10F-2 0.00033 -0.00241 0.00668 -0.00206 -0.00191
|
|
59 10F+3 -0.00002 -0.00262 -0.00668 0.00176 0.00716
|
|
60 10F-3 -0.00043 -0.00165 -0.00284 0.00453 0.00796
|
|
61 3 H 1S 0.03031 -0.02012 0.07705 0.09416 -0.02485
|
|
62 2S 0.14817 -0.03489 1.84026 1.05084 1.86514
|
|
63 3S 1.22871 -0.66047 -0.76350 -0.72520 0.32327
|
|
64 4PX 0.00990 -0.00239 -0.03774 -0.02949 -0.03419
|
|
65 4PY 0.00477 0.00663 -0.00427 -0.00795 0.01074
|
|
66 4PZ 0.00758 -0.00159 -0.03386 -0.00799 -0.00862
|
|
67 5PX -0.11566 0.01924 -0.10473 0.30652 -0.64354
|
|
68 5PY 0.00108 0.02325 -0.10918 0.05747 -0.44036
|
|
69 5PZ -0.08570 0.00971 0.02778 0.10089 -0.61883
|
|
70 6D 0 -0.00120 -0.00019 -0.00505 0.00337 -0.00663
|
|
71 6D+1 0.01041 -0.00139 0.02734 -0.00623 0.06030
|
|
72 6D-1 0.00134 -0.00217 0.00690 -0.00062 0.02568
|
|
73 6D+2 0.00554 -0.00265 0.01659 -0.00370 0.03592
|
|
74 6D-2 0.00127 -0.00331 0.01558 -0.00776 0.03477
|
|
75 4 H 1S -0.03031 0.02012 -0.07705 0.09416 -0.02485
|
|
76 2S -0.14817 0.03489 -1.84026 1.05084 1.86514
|
|
77 3S -1.22871 0.66047 0.76350 -0.72520 0.32327
|
|
78 4PX 0.00990 -0.00239 -0.03774 0.02949 0.03419
|
|
79 4PY 0.00477 0.00663 -0.00427 0.00795 -0.01074
|
|
80 4PZ -0.00758 0.00159 0.03386 -0.00799 -0.00862
|
|
81 5PX -0.11566 0.01924 -0.10473 -0.30652 0.64354
|
|
82 5PY 0.00108 0.02325 -0.10918 -0.05747 0.44036
|
|
83 5PZ 0.08570 -0.00971 -0.02778 0.10089 -0.61883
|
|
84 6D 0 0.00120 0.00019 0.00505 0.00337 -0.00663
|
|
85 6D+1 0.01041 -0.00139 0.02734 0.00623 -0.06030
|
|
86 6D-1 0.00134 -0.00217 0.00690 0.00062 -0.02568
|
|
87 6D+2 -0.00554 0.00265 -0.01659 -0.00370 0.03592
|
|
88 6D-2 -0.00127 0.00331 -0.01558 -0.00776 0.03477
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.67584 0.75722 0.78526 0.83146 0.85193
|
|
1 1 O 1S -0.00675 -0.00698 0.00070 0.02662 0.01943
|
|
2 2S -0.05704 0.03695 -0.06953 -0.03815 -0.07199
|
|
3 3S -0.04487 0.00898 -0.01771 -0.01853 -0.02585
|
|
4 4S 2.71315 -0.02359 0.66506 0.68821 0.43237
|
|
5 5PX -0.13049 0.09017 0.07734 -0.10217 0.03150
|
|
6 5PY 0.12040 0.05424 -0.06214 -0.16638 -0.09316
|
|
7 5PZ -0.06762 -0.13453 -0.12515 -0.01420 -0.04793
|
|
8 6PX -0.09255 0.26337 0.29108 -0.01054 0.15457
|
|
9 6PY 0.27565 0.20796 -0.13785 -0.32281 -0.42577
|
|
10 6PZ 0.02951 -0.39467 -0.31460 0.14890 -0.11454
|
|
11 7PX 1.12000 -0.40291 -0.06038 0.97109 -0.59226
|
|
12 7PY -1.07028 -0.17137 -0.13859 1.66254 0.79248
|
|
13 7PZ 0.81945 0.48713 0.95662 0.66822 0.32026
|
|
14 8D 0 0.00894 0.00060 -0.00573 -0.01137 -0.01292
|
|
15 8D+1 -0.01527 0.00074 -0.00730 -0.01031 -0.00131
|
|
16 8D-1 0.00566 -0.00315 0.01202 -0.00538 -0.00600
|
|
17 8D+2 0.00830 0.00685 -0.00195 -0.01915 -0.00358
|
|
18 8D-2 0.00258 -0.00787 0.00748 -0.00815 -0.01071
|
|
19 9D 0 -0.08178 0.02326 0.02637 0.07606 -0.04553
|
|
20 9D+1 0.16747 -0.00930 0.04597 0.13116 0.02156
|
|
21 9D-1 0.00389 0.02510 -0.03603 0.04574 0.03632
|
|
22 9D+2 -0.00511 0.00756 0.05869 0.23023 -0.04106
|
|
23 9D-2 0.07230 0.02993 0.00371 0.06477 0.05431
|
|
24 10F 0 -0.00791 0.00282 -0.00475 -0.00781 0.00040
|
|
25 10F+1 0.00629 0.00185 0.00632 0.00716 0.00677
|
|
26 10F-1 0.00661 0.00002 -0.00079 -0.00806 0.00248
|
|
27 10F+2 0.01174 0.00318 0.00392 0.01437 -0.00050
|
|
28 10F-2 0.00246 0.00197 -0.00050 0.00998 0.00784
|
|
29 10F+3 0.01156 0.00134 0.00285 0.00739 -0.00070
|
|
30 10F-3 0.01026 0.00145 -0.00396 -0.00472 0.00032
|
|
31 2 O 1S 0.00675 -0.00698 -0.00070 -0.02662 0.01943
|
|
32 2S 0.05704 0.03695 0.06953 0.03815 -0.07199
|
|
33 3S 0.04487 0.00898 0.01771 0.01853 -0.02585
|
|
34 4S -2.71315 -0.02359 -0.66506 -0.68821 0.43237
|
|
35 5PX -0.13049 -0.09017 0.07734 -0.10217 -0.03150
|
|
36 5PY 0.12040 -0.05424 -0.06214 -0.16638 0.09316
|
|
37 5PZ 0.06762 -0.13453 0.12515 0.01420 -0.04793
|
|
38 6PX -0.09255 -0.26337 0.29108 -0.01054 -0.15457
|
|
39 6PY 0.27565 -0.20796 -0.13785 -0.32281 0.42577
|
|
40 6PZ -0.02951 -0.39467 0.31460 -0.14890 -0.11454
|
|
41 7PX 1.12000 0.40291 -0.06038 0.97109 0.59226
|
|
42 7PY -1.07028 0.17137 -0.13859 1.66254 -0.79248
|
|
43 7PZ -0.81945 0.48713 -0.95662 -0.66822 0.32026
|
|
44 8D 0 -0.00894 0.00060 0.00573 0.01137 -0.01292
|
|
45 8D+1 -0.01527 -0.00074 -0.00730 -0.01031 0.00131
|
|
46 8D-1 0.00566 0.00315 0.01202 -0.00538 0.00600
|
|
47 8D+2 -0.00830 0.00685 0.00195 0.01915 -0.00358
|
|
48 8D-2 -0.00258 -0.00787 -0.00748 0.00815 -0.01071
|
|
49 9D 0 0.08178 0.02326 -0.02637 -0.07606 -0.04553
|
|
50 9D+1 0.16747 0.00930 0.04597 0.13116 -0.02156
|
|
51 9D-1 0.00389 -0.02510 -0.03603 0.04574 -0.03632
|
|
52 9D+2 0.00511 0.00756 -0.05869 -0.23023 -0.04106
|
|
53 9D-2 -0.07230 0.02993 -0.00371 -0.06477 0.05431
|
|
54 10F 0 0.00791 0.00282 0.00475 0.00781 0.00040
|
|
55 10F+1 0.00629 -0.00185 0.00632 0.00716 -0.00677
|
|
56 10F-1 0.00661 -0.00002 -0.00079 -0.00806 -0.00248
|
|
57 10F+2 -0.01174 0.00318 -0.00392 -0.01437 -0.00050
|
|
58 10F-2 -0.00246 0.00197 0.00050 -0.00998 0.00784
|
|
59 10F+3 0.01156 -0.00134 0.00285 0.00739 0.00070
|
|
60 10F-3 0.01026 -0.00145 -0.00396 -0.00472 -0.00032
|
|
61 3 H 1S 0.04657 -0.00454 0.01784 0.01979 0.00262
|
|
62 2S -1.34424 -0.12037 -0.41422 -1.21240 0.23999
|
|
63 3S -0.58064 0.00398 -0.09972 -1.01121 -0.31183
|
|
64 4PX 0.01637 0.00745 0.01693 0.02827 -0.01293
|
|
65 4PY 0.00130 0.01117 -0.02096 0.00859 0.00335
|
|
66 4PZ 0.01420 -0.01372 0.01016 0.03662 0.02870
|
|
67 5PX 0.72196 -0.01903 0.16174 0.77108 0.33344
|
|
68 5PY 0.33633 -0.23179 0.45494 -0.01224 -0.12270
|
|
69 5PZ 0.41027 0.11196 0.00290 0.27329 -0.28957
|
|
70 6D 0 0.00678 0.01330 0.01466 0.00632 0.00403
|
|
71 6D+1 -0.05356 -0.00575 -0.00586 -0.06024 0.00035
|
|
72 6D-1 -0.01881 0.00104 -0.00533 -0.00700 0.01939
|
|
73 6D+2 -0.03127 -0.00561 -0.01307 -0.04509 -0.03022
|
|
74 6D-2 -0.02796 0.00046 -0.01931 -0.01257 0.01432
|
|
75 4 H 1S -0.04657 -0.00454 -0.01784 -0.01979 0.00262
|
|
76 2S 1.34424 -0.12037 0.41422 1.21240 0.23999
|
|
77 3S 0.58064 0.00398 0.09972 1.01121 -0.31183
|
|
78 4PX 0.01637 -0.00745 0.01693 0.02827 0.01293
|
|
79 4PY 0.00130 -0.01117 -0.02096 0.00859 -0.00335
|
|
80 4PZ -0.01420 -0.01372 -0.01016 -0.03662 0.02870
|
|
81 5PX 0.72196 0.01903 0.16174 0.77108 -0.33344
|
|
82 5PY 0.33633 0.23179 0.45494 -0.01224 0.12270
|
|
83 5PZ -0.41027 0.11196 -0.00290 -0.27329 -0.28957
|
|
84 6D 0 -0.00678 0.01330 -0.01466 -0.00632 0.00403
|
|
85 6D+1 -0.05356 0.00575 -0.00586 -0.06024 -0.00035
|
|
86 6D-1 -0.01881 -0.00104 -0.00533 -0.00700 -0.01939
|
|
87 6D+2 0.03127 -0.00561 0.01307 0.04509 -0.03022
|
|
88 6D-2 0.02796 0.00046 0.01931 0.01257 0.01432
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.86365 0.87757 0.99947 1.00530 1.28508
|
|
1 1 O 1S 0.01602 -0.00076 0.00039 0.02049 0.01190
|
|
2 2S -0.13820 0.04912 0.00030 -0.32426 -0.53181
|
|
3 3S -0.02458 0.00695 0.00292 -0.09300 -0.16420
|
|
4 4S -0.26397 0.25029 -0.26848 2.10360 4.55877
|
|
5 5PX 0.04514 -0.00842 0.02185 -0.04372 0.06176
|
|
6 5PY -0.05632 0.00890 0.05982 -0.00673 0.03393
|
|
7 5PZ 0.00005 -0.08608 -0.02230 -0.01045 0.03794
|
|
8 6PX 0.12830 0.08547 0.09359 0.10572 0.68723
|
|
9 6PY -0.23044 0.05300 0.14770 -0.00875 0.11794
|
|
10 6PZ -0.02189 -0.24626 -0.14651 0.23623 0.48195
|
|
11 7PX -0.59738 0.35557 -0.61950 1.24038 0.66020
|
|
12 7PY 0.18342 0.52755 0.02678 0.78467 -1.10928
|
|
13 7PZ -0.53018 0.54623 0.66432 0.16768 0.27503
|
|
14 8D 0 0.00601 0.00748 -0.01184 0.00336 0.01233
|
|
15 8D+1 0.01303 -0.00162 -0.00238 -0.00246 0.00020
|
|
16 8D-1 0.00648 -0.00119 -0.00212 -0.00936 -0.00225
|
|
17 8D+2 -0.00494 -0.00898 0.01306 -0.00600 0.01414
|
|
18 8D-2 -0.00232 -0.01268 -0.00440 -0.01359 -0.00006
|
|
19 9D 0 0.01145 -0.00789 0.01131 0.01653 -0.02225
|
|
20 9D+1 -0.03457 0.05047 -0.00302 0.10782 0.06165
|
|
21 9D-1 0.00089 0.03610 0.02926 -0.04958 0.01868
|
|
22 9D+2 -0.04261 0.03632 -0.06322 0.10824 0.09742
|
|
23 9D-2 -0.00534 -0.01851 -0.09038 0.12984 0.02495
|
|
24 10F 0 -0.00062 -0.00346 0.00413 -0.01443 -0.01266
|
|
25 10F+1 -0.00766 -0.00368 0.00620 0.00159 0.00559
|
|
26 10F-1 -0.00552 -0.00056 0.00332 -0.00244 0.01134
|
|
27 10F+2 -0.00279 0.00026 -0.00582 0.01155 0.02482
|
|
28 10F-2 0.00016 0.00303 0.00279 0.01685 0.01265
|
|
29 10F+3 0.00294 -0.00117 -0.01041 0.00968 0.01053
|
|
30 10F-3 0.00121 0.00277 0.00396 0.01318 0.01989
|
|
31 2 O 1S 0.01602 0.00076 -0.00039 0.02049 -0.01190
|
|
32 2S -0.13820 -0.04912 -0.00030 -0.32426 0.53181
|
|
33 3S -0.02458 -0.00695 -0.00292 -0.09300 0.16420
|
|
34 4S -0.26397 -0.25029 0.26848 2.10360 -4.55877
|
|
35 5PX -0.04514 -0.00842 0.02185 0.04372 0.06176
|
|
36 5PY 0.05632 0.00890 0.05982 0.00673 0.03393
|
|
37 5PZ 0.00005 0.08608 0.02230 -0.01045 -0.03794
|
|
38 6PX -0.12830 0.08547 0.09359 -0.10572 0.68723
|
|
39 6PY 0.23044 0.05300 0.14770 0.00875 0.11794
|
|
40 6PZ -0.02189 0.24626 0.14651 0.23623 -0.48195
|
|
41 7PX 0.59738 0.35557 -0.61950 -1.24038 0.66020
|
|
42 7PY -0.18342 0.52755 0.02678 -0.78467 -1.10928
|
|
43 7PZ -0.53018 -0.54623 -0.66432 0.16768 -0.27503
|
|
44 8D 0 0.00601 -0.00748 0.01184 0.00336 -0.01233
|
|
45 8D+1 -0.01303 -0.00162 -0.00238 0.00246 0.00020
|
|
46 8D-1 -0.00648 -0.00119 -0.00212 0.00936 -0.00225
|
|
47 8D+2 -0.00494 0.00898 -0.01306 -0.00600 -0.01414
|
|
48 8D-2 -0.00232 0.01268 0.00440 -0.01359 0.00006
|
|
49 9D 0 0.01145 0.00789 -0.01131 0.01653 0.02225
|
|
50 9D+1 0.03457 0.05047 -0.00302 -0.10782 0.06165
|
|
51 9D-1 -0.00089 0.03610 0.02926 0.04958 0.01868
|
|
52 9D+2 -0.04261 -0.03632 0.06322 0.10824 -0.09742
|
|
53 9D-2 -0.00534 0.01851 0.09038 0.12984 -0.02495
|
|
54 10F 0 -0.00062 0.00346 -0.00413 -0.01443 0.01266
|
|
55 10F+1 0.00766 -0.00368 0.00620 -0.00159 0.00559
|
|
56 10F-1 0.00552 -0.00056 0.00332 0.00244 0.01134
|
|
57 10F+2 -0.00279 -0.00026 0.00582 0.01155 -0.02482
|
|
58 10F-2 0.00016 -0.00303 -0.00279 0.01685 -0.01265
|
|
59 10F+3 -0.00294 -0.00117 -0.01041 -0.00968 0.01053
|
|
60 10F-3 -0.00121 0.00277 0.00396 -0.01318 0.01989
|
|
61 3 H 1S 0.03076 -0.02706 -0.00213 0.00411 0.02943
|
|
62 2S 0.82790 -0.61553 0.17941 -1.42862 -2.22065
|
|
63 3S -0.14243 -0.13116 0.26423 -0.46729 -0.29524
|
|
64 4PX 0.02944 0.02330 -0.04092 0.04571 0.03662
|
|
65 4PY -0.01140 0.03444 0.03864 0.06199 0.01543
|
|
66 4PZ -0.04489 -0.03166 0.02630 0.01069 0.01554
|
|
67 5PX -0.54913 -0.03574 0.42166 0.58895 1.10267
|
|
68 5PY 0.10066 -0.43382 -0.54911 -0.65653 0.25107
|
|
69 5PZ 0.46665 0.63206 -0.60111 0.66943 0.92448
|
|
70 6D 0 -0.01686 -0.00980 0.01960 -0.01001 0.01997
|
|
71 6D+1 0.00166 -0.01770 0.01902 -0.07568 -0.13719
|
|
72 6D-1 0.00409 0.00804 0.01612 -0.00880 -0.02798
|
|
73 6D+2 0.00908 -0.01206 -0.01150 -0.05826 -0.06295
|
|
74 6D-2 0.00844 0.00258 0.00573 0.00652 -0.03980
|
|
75 4 H 1S 0.03076 0.02706 0.00213 0.00411 -0.02943
|
|
76 2S 0.82790 0.61553 -0.17941 -1.42862 2.22065
|
|
77 3S -0.14243 0.13116 -0.26423 -0.46729 0.29524
|
|
78 4PX -0.02944 0.02330 -0.04092 -0.04571 0.03662
|
|
79 4PY 0.01140 0.03444 0.03864 -0.06199 0.01543
|
|
80 4PZ -0.04489 0.03166 -0.02630 0.01069 -0.01554
|
|
81 5PX 0.54913 -0.03574 0.42166 -0.58895 1.10267
|
|
82 5PY -0.10066 -0.43382 -0.54911 0.65653 0.25107
|
|
83 5PZ 0.46665 -0.63206 0.60111 0.66943 -0.92448
|
|
84 6D 0 -0.01686 0.00980 -0.01960 -0.01001 -0.01997
|
|
85 6D+1 -0.00166 -0.01770 0.01902 0.07568 -0.13719
|
|
86 6D-1 -0.00409 0.00804 0.01612 0.00880 -0.02798
|
|
87 6D+2 0.00908 0.01206 0.01150 -0.05826 0.06295
|
|
88 6D-2 0.00844 -0.00258 -0.00573 0.00652 0.03980
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 1.31836 1.52250 1.61750 1.68190 1.76767
|
|
1 1 O 1S 0.01920 -0.00401 0.01840 -0.00388 -0.00822
|
|
2 2S -0.80779 0.17177 -0.76556 -0.14371 -0.20604
|
|
3 3S -0.20336 0.03826 -0.22641 -0.01981 -0.03267
|
|
4 4S 2.06999 2.27374 1.06363 -0.07165 -0.46486
|
|
5 5PX -0.01822 0.11790 -0.09242 0.04629 -0.07871
|
|
6 5PY -0.01226 0.01853 0.01957 0.00566 -0.00087
|
|
7 5PZ -0.01509 0.09704 -0.07071 -0.04651 0.00964
|
|
8 6PX 0.25909 0.68127 -0.15528 0.08492 -0.25403
|
|
9 6PY 0.17086 0.24795 0.04118 0.05641 -0.06918
|
|
10 6PZ 0.10107 0.44612 -0.11848 -0.04610 -0.08553
|
|
11 7PX 0.50539 0.48993 -0.01577 -0.51460 -0.35742
|
|
12 7PY -0.25942 -0.02229 -0.76772 -0.47458 -0.66785
|
|
13 7PZ 0.61739 0.50480 0.11872 -0.02143 -0.51306
|
|
14 8D 0 -0.00186 0.00032 0.00258 -0.00347 0.00121
|
|
15 8D+1 -0.00374 -0.00378 0.00649 -0.00225 0.00107
|
|
16 8D-1 0.00171 -0.00036 0.00272 0.00028 0.00229
|
|
17 8D+2 0.00113 0.00120 0.01032 0.00107 0.00063
|
|
18 8D-2 0.00420 -0.00345 0.00216 0.00367 0.00009
|
|
19 9D 0 0.10156 0.07672 0.05021 0.13009 0.00578
|
|
20 9D+1 0.07875 -0.02171 0.16819 -0.05796 -0.10515
|
|
21 9D-1 0.17759 0.14215 0.04688 -0.60483 0.04494
|
|
22 9D+2 0.24015 0.00801 0.15282 -0.02751 -0.05323
|
|
23 9D-2 0.03745 -0.03255 0.10773 0.02809 -0.69032
|
|
24 10F 0 -0.01333 0.00122 -0.01932 0.00211 0.00690
|
|
25 10F+1 0.01224 0.00141 0.01394 -0.00434 -0.00612
|
|
26 10F-1 0.00052 0.00055 0.00893 -0.00809 0.00337
|
|
27 10F+2 0.02940 -0.00415 0.03168 -0.01675 -0.01433
|
|
28 10F-2 0.00951 -0.00330 0.01085 -0.00842 -0.00622
|
|
29 10F+3 0.01557 -0.00043 0.02213 -0.00695 -0.01721
|
|
30 10F-3 0.00744 0.00173 0.01955 -0.00080 -0.00642
|
|
31 2 O 1S 0.01920 -0.00401 -0.01840 -0.00388 0.00822
|
|
32 2S -0.80779 0.17177 0.76556 -0.14371 0.20604
|
|
33 3S -0.20336 0.03826 0.22641 -0.01981 0.03267
|
|
34 4S 2.06999 2.27374 -1.06363 -0.07165 0.46486
|
|
35 5PX 0.01822 -0.11790 -0.09242 -0.04629 -0.07871
|
|
36 5PY 0.01226 -0.01853 0.01957 -0.00566 -0.00087
|
|
37 5PZ -0.01509 0.09704 0.07071 -0.04651 -0.00964
|
|
38 6PX -0.25909 -0.68127 -0.15528 -0.08492 -0.25403
|
|
39 6PY -0.17086 -0.24795 0.04118 -0.05641 -0.06918
|
|
40 6PZ 0.10107 0.44612 0.11848 -0.04610 0.08553
|
|
41 7PX -0.50539 -0.48993 -0.01577 0.51460 -0.35742
|
|
42 7PY 0.25942 0.02229 -0.76772 0.47458 -0.66785
|
|
43 7PZ 0.61739 0.50480 -0.11872 -0.02143 0.51306
|
|
44 8D 0 -0.00186 0.00032 -0.00258 -0.00347 -0.00121
|
|
45 8D+1 0.00374 0.00378 0.00649 0.00225 0.00107
|
|
46 8D-1 -0.00171 0.00036 0.00272 -0.00028 0.00229
|
|
47 8D+2 0.00113 0.00120 -0.01032 0.00107 -0.00063
|
|
48 8D-2 0.00420 -0.00345 -0.00216 0.00367 -0.00009
|
|
49 9D 0 0.10156 0.07672 -0.05021 0.13009 -0.00578
|
|
50 9D+1 -0.07875 0.02171 0.16819 0.05796 -0.10515
|
|
51 9D-1 -0.17759 -0.14215 0.04688 0.60483 0.04494
|
|
52 9D+2 0.24015 0.00801 -0.15282 -0.02751 0.05323
|
|
53 9D-2 0.03745 -0.03255 -0.10773 0.02809 0.69032
|
|
54 10F 0 -0.01333 0.00122 0.01932 0.00211 -0.00690
|
|
55 10F+1 -0.01224 -0.00141 0.01394 0.00434 -0.00612
|
|
56 10F-1 -0.00052 -0.00055 0.00893 0.00809 0.00337
|
|
57 10F+2 0.02940 -0.00415 -0.03168 -0.01675 0.01433
|
|
58 10F-2 0.00951 -0.00330 -0.01085 -0.00842 0.00622
|
|
59 10F+3 -0.01557 0.00043 0.02213 0.00695 -0.01721
|
|
60 10F-3 -0.00744 -0.00173 0.01955 0.00080 -0.00642
|
|
61 3 H 1S -0.00114 -0.13120 0.19371 -0.13327 -0.11329
|
|
62 2S -1.30244 -1.88416 -0.22553 0.49912 1.22540
|
|
63 3S -0.39615 -0.53839 0.55925 -0.14257 0.07457
|
|
64 4PX 0.09089 -0.07768 0.13936 -0.02695 -0.02221
|
|
65 4PY -0.00591 -0.02839 0.02949 -0.03605 -0.03970
|
|
66 4PZ 0.07382 -0.04139 0.09733 -0.02439 -0.00725
|
|
67 5PX 0.33752 1.55888 -0.69687 0.00692 -0.53835
|
|
68 5PY 0.47655 0.44838 -0.20850 0.62294 0.47819
|
|
69 5PZ -0.02179 0.86393 -0.49705 -0.10901 -0.35020
|
|
70 6D 0 0.01442 0.01325 0.02243 -0.00733 -0.02033
|
|
71 6D+1 -0.09505 -0.07023 -0.06933 0.01816 0.04580
|
|
72 6D-1 -0.02015 -0.01061 -0.01296 -0.03701 0.02740
|
|
73 6D+2 -0.06433 -0.04785 -0.02380 -0.01311 0.00368
|
|
74 6D-2 -0.03798 -0.02940 -0.02383 0.01982 -0.01260
|
|
75 4 H 1S -0.00114 -0.13120 -0.19371 -0.13327 0.11329
|
|
76 2S -1.30244 -1.88416 0.22553 0.49912 -1.22540
|
|
77 3S -0.39615 -0.53839 -0.55925 -0.14257 -0.07457
|
|
78 4PX -0.09089 0.07768 0.13936 0.02695 -0.02221
|
|
79 4PY 0.00591 0.02839 0.02949 0.03605 -0.03970
|
|
80 4PZ 0.07382 -0.04139 -0.09733 -0.02439 0.00725
|
|
81 5PX -0.33752 -1.55888 -0.69687 -0.00692 -0.53835
|
|
82 5PY -0.47655 -0.44838 -0.20850 -0.62294 0.47819
|
|
83 5PZ -0.02179 0.86393 0.49705 -0.10901 0.35020
|
|
84 6D 0 0.01442 0.01325 -0.02243 -0.00733 0.02033
|
|
85 6D+1 0.09505 0.07023 -0.06933 -0.01816 0.04580
|
|
86 6D-1 0.02015 0.01061 -0.01296 0.03701 0.02740
|
|
87 6D+2 -0.06433 -0.04785 0.02380 -0.01311 -0.00368
|
|
88 6D-2 -0.03798 -0.02940 0.02383 0.01982 0.01260
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.98840 2.06878 2.07958 2.14450 2.19519
|
|
1 1 O 1S -0.00289 0.01604 -0.00327 -0.01748 -0.02224
|
|
2 2S 0.14848 -0.38211 -0.02451 -0.22710 0.01105
|
|
3 3S 0.03686 -0.08805 -0.01779 0.01725 0.08622
|
|
4 4S -0.30784 -0.74639 1.13228 -3.82878 -3.42415
|
|
5 5PX -0.02716 -0.00144 0.03214 -0.02891 -0.05561
|
|
6 5PY -0.03358 0.07655 -0.00830 0.01159 -0.04381
|
|
7 5PZ -0.01964 -0.00686 0.00703 -0.01759 -0.04256
|
|
8 6PX -0.04668 -0.20660 0.13662 -0.66656 -0.72903
|
|
9 6PY -0.13196 0.24463 0.01931 -0.11837 -0.33009
|
|
10 6PZ -0.01203 -0.12115 0.11946 -0.47901 -0.45072
|
|
11 7PX -0.29348 -0.55988 0.16965 -1.44224 -1.66434
|
|
12 7PY 0.13746 -0.33101 -0.16401 0.23799 0.08970
|
|
13 7PZ 0.20676 -0.20675 0.54303 -0.95114 -1.08004
|
|
14 8D 0 -0.00737 -0.01157 -0.00325 -0.00014 0.00022
|
|
15 8D+1 -0.00003 -0.00078 -0.00632 -0.00216 -0.00041
|
|
16 8D-1 -0.00033 0.00092 -0.00176 -0.00126 0.00140
|
|
17 8D+2 0.01189 -0.01742 0.00310 0.00148 -0.00191
|
|
18 8D-2 0.00393 -0.00332 -0.00118 0.00204 -0.00266
|
|
19 9D 0 0.73424 -0.07702 0.62538 0.34419 0.19208
|
|
20 9D+1 0.23033 0.02342 0.50513 -0.91149 -1.03641
|
|
21 9D-1 0.08409 0.05354 0.04720 0.02666 -0.01909
|
|
22 9D+2 -0.24398 -0.68943 -0.36422 -0.43308 -0.35029
|
|
23 9D-2 -0.06534 0.13498 -0.00104 -0.00645 0.09302
|
|
24 10F 0 0.00414 0.00576 0.00007 0.03915 0.02973
|
|
25 10F+1 0.01237 -0.00362 0.00991 -0.02304 -0.01884
|
|
26 10F-1 -0.00603 -0.02127 0.00938 0.00311 0.00176
|
|
27 10F+2 0.00988 -0.01865 0.00525 -0.05808 -0.05256
|
|
28 10F-2 0.00043 0.00335 -0.00360 -0.01866 -0.01987
|
|
29 10F+3 0.00056 -0.01464 -0.00387 -0.03198 -0.02763
|
|
30 10F-3 0.01596 -0.02342 -0.00031 -0.01423 -0.00942
|
|
31 2 O 1S -0.00289 0.01604 0.00327 0.01748 -0.02224
|
|
32 2S 0.14848 -0.38211 0.02451 0.22710 0.01105
|
|
33 3S 0.03686 -0.08805 0.01779 -0.01725 0.08622
|
|
34 4S -0.30784 -0.74639 -1.13228 3.82878 -3.42415
|
|
35 5PX 0.02716 0.00144 0.03214 -0.02891 0.05561
|
|
36 5PY 0.03358 -0.07655 -0.00830 0.01159 0.04381
|
|
37 5PZ -0.01964 -0.00686 -0.00703 0.01759 -0.04256
|
|
38 6PX 0.04668 0.20660 0.13662 -0.66656 0.72903
|
|
39 6PY 0.13196 -0.24463 0.01931 -0.11837 0.33009
|
|
40 6PZ -0.01203 -0.12115 -0.11946 0.47901 -0.45072
|
|
41 7PX 0.29348 0.55988 0.16965 -1.44224 1.66434
|
|
42 7PY -0.13746 0.33101 -0.16401 0.23799 -0.08970
|
|
43 7PZ 0.20676 -0.20675 -0.54303 0.95114 -1.08004
|
|
44 8D 0 -0.00737 -0.01157 0.00325 0.00014 0.00022
|
|
45 8D+1 0.00003 0.00078 -0.00632 -0.00216 0.00041
|
|
46 8D-1 0.00033 -0.00092 -0.00176 -0.00126 -0.00140
|
|
47 8D+2 0.01189 -0.01742 -0.00310 -0.00148 -0.00191
|
|
48 8D-2 0.00393 -0.00332 0.00118 -0.00204 -0.00266
|
|
49 9D 0 0.73424 -0.07702 -0.62538 -0.34419 0.19208
|
|
50 9D+1 -0.23033 -0.02342 0.50513 -0.91149 1.03641
|
|
51 9D-1 -0.08409 -0.05354 0.04720 0.02666 0.01909
|
|
52 9D+2 -0.24398 -0.68943 0.36422 0.43308 -0.35029
|
|
53 9D-2 -0.06534 0.13498 0.00104 0.00645 0.09302
|
|
54 10F 0 0.00414 0.00576 -0.00007 -0.03915 0.02973
|
|
55 10F+1 -0.01237 0.00362 0.00991 -0.02304 0.01884
|
|
56 10F-1 0.00603 0.02127 0.00938 0.00311 -0.00176
|
|
57 10F+2 0.00988 -0.01865 -0.00525 0.05808 -0.05256
|
|
58 10F-2 0.00043 0.00335 0.00360 0.01866 -0.01987
|
|
59 10F+3 -0.00056 0.01464 -0.00387 -0.03198 0.02763
|
|
60 10F-3 -0.01596 0.02342 -0.00031 -0.01423 0.00942
|
|
61 3 H 1S 0.14438 -0.19650 -0.03795 -0.36457 -0.22051
|
|
62 2S 0.03969 1.28661 -0.78803 4.03200 4.18275
|
|
63 3S 0.10484 -0.01154 -0.11220 0.13018 0.12373
|
|
64 4PX -0.00961 -0.03403 -0.02552 -0.12294 -0.10239
|
|
65 4PY 0.00497 0.01616 0.00133 -0.00818 0.02455
|
|
66 4PZ 0.04100 -0.00101 0.05773 -0.07121 -0.07324
|
|
67 5PX 0.23998 -0.33509 0.67259 -1.29575 -1.50775
|
|
68 5PY -0.07802 -0.18596 0.11243 -0.53553 -0.65645
|
|
69 5PZ -0.60176 -0.43118 -0.24129 -1.06926 -0.83380
|
|
70 6D 0 0.04655 -0.03729 0.01482 0.01354 0.00131
|
|
71 6D+1 0.00196 0.05980 -0.01005 0.13362 0.15023
|
|
72 6D-1 -0.02328 0.00528 0.01953 0.02371 0.06600
|
|
73 6D+2 0.01865 -0.03080 -0.04616 0.12346 0.12578
|
|
74 6D-2 0.00414 0.00635 -0.00956 0.05762 0.06130
|
|
75 4 H 1S 0.14438 -0.19650 0.03795 0.36457 -0.22051
|
|
76 2S 0.03969 1.28661 0.78803 -4.03200 4.18275
|
|
77 3S 0.10484 -0.01154 0.11220 -0.13018 0.12373
|
|
78 4PX 0.00961 0.03403 -0.02552 -0.12294 0.10239
|
|
79 4PY -0.00497 -0.01616 0.00133 -0.00818 -0.02455
|
|
80 4PZ 0.04100 -0.00101 -0.05773 0.07121 -0.07324
|
|
81 5PX -0.23998 0.33509 0.67259 -1.29575 1.50775
|
|
82 5PY 0.07802 0.18596 0.11243 -0.53553 0.65645
|
|
83 5PZ -0.60176 -0.43118 0.24129 1.06926 -0.83380
|
|
84 6D 0 0.04655 -0.03729 -0.01482 -0.01354 0.00131
|
|
85 6D+1 -0.00196 -0.05980 -0.01005 0.13362 -0.15023
|
|
86 6D-1 0.02328 -0.00528 0.01953 0.02371 -0.06600
|
|
87 6D+2 0.01865 -0.03080 0.04616 -0.12346 0.12578
|
|
88 6D-2 0.00414 0.00635 0.00956 -0.05762 0.06130
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.35824 2.41821 2.54071 2.84903 2.95100
|
|
1 1 O 1S -0.00014 -0.00172 -0.03717 -0.00379 -0.04026
|
|
2 2S 0.07251 -0.22291 -0.66045 -0.00730 -0.08151
|
|
3 3S 0.00958 -0.03992 -0.23445 0.05490 0.05248
|
|
4 4S 0.75494 -1.34800 3.02720 -0.74072 -0.72050
|
|
5 5PX 0.04458 0.03072 0.06428 0.13105 0.12256
|
|
6 5PY -0.02321 0.02119 -0.19152 0.17263 -0.03554
|
|
7 5PZ -0.03307 -0.05107 0.05202 0.11197 0.07594
|
|
8 6PX 0.15815 -0.36326 -0.06817 -0.12126 -0.34423
|
|
9 6PY 0.04476 -0.05628 -0.18898 0.06289 -0.21526
|
|
10 6PZ 0.16460 -0.20801 -0.06217 -0.09036 -0.20961
|
|
11 7PX 0.23192 -0.32317 0.05850 0.31640 -0.29679
|
|
12 7PY 0.10668 -0.36223 -1.80630 0.90876 0.23080
|
|
13 7PZ -0.20633 -0.34714 0.09244 0.19662 -0.20933
|
|
14 8D 0 -0.00099 -0.00175 0.01600 -0.01075 0.01936
|
|
15 8D+1 -0.00092 -0.00273 -0.00370 -0.00838 0.00433
|
|
16 8D-1 -0.00311 -0.00448 -0.00394 -0.00568 0.00565
|
|
17 8D+2 0.00138 -0.00411 0.03088 -0.01383 0.01368
|
|
18 8D-2 0.00383 0.00200 -0.00152 -0.00119 -0.00157
|
|
19 9D 0 -0.07938 0.00413 -0.64284 0.21440 0.06852
|
|
20 9D+1 0.07156 -0.19099 0.20490 0.30541 0.23746
|
|
21 9D-1 0.93145 -0.15409 -0.03289 0.07540 0.06576
|
|
22 9D+2 0.01252 -0.17203 -0.78661 0.74775 0.15433
|
|
23 9D-2 0.15287 -0.97313 0.06925 0.12019 0.12395
|
|
24 10F 0 -0.02311 0.01320 0.01497 0.03451 0.05406
|
|
25 10F+1 0.00500 -0.00230 -0.01041 -0.01667 -0.02243
|
|
26 10F-1 0.00682 -0.00532 0.01474 -0.01081 0.01400
|
|
27 10F+2 -0.01174 -0.03067 -0.02561 -0.05121 -0.06976
|
|
28 10F-2 0.01411 -0.02058 -0.02640 -0.04316 -0.02473
|
|
29 10F+3 0.00845 0.01453 -0.01842 -0.02387 -0.03415
|
|
30 10F-3 0.00927 -0.02632 0.01783 -0.01712 -0.04452
|
|
31 2 O 1S 0.00014 -0.00172 0.03717 0.00379 -0.04026
|
|
32 2S -0.07251 -0.22291 0.66045 0.00730 -0.08151
|
|
33 3S -0.00958 -0.03992 0.23445 -0.05490 0.05248
|
|
34 4S -0.75494 -1.34800 -3.02720 0.74072 -0.72050
|
|
35 5PX 0.04458 -0.03072 0.06428 0.13105 -0.12256
|
|
36 5PY -0.02321 -0.02119 -0.19152 0.17263 0.03554
|
|
37 5PZ 0.03307 -0.05107 -0.05202 -0.11197 0.07594
|
|
38 6PX 0.15815 0.36326 -0.06817 -0.12126 0.34423
|
|
39 6PY 0.04476 0.05628 -0.18898 0.06289 0.21526
|
|
40 6PZ -0.16460 -0.20801 0.06217 0.09036 -0.20961
|
|
41 7PX 0.23192 0.32317 0.05850 0.31640 0.29679
|
|
42 7PY 0.10668 0.36223 -1.80630 0.90876 -0.23080
|
|
43 7PZ 0.20633 -0.34714 -0.09244 -0.19662 -0.20933
|
|
44 8D 0 0.00099 -0.00175 -0.01600 0.01075 0.01936
|
|
45 8D+1 -0.00092 0.00273 -0.00370 -0.00838 -0.00433
|
|
46 8D-1 -0.00311 0.00448 -0.00394 -0.00568 -0.00565
|
|
47 8D+2 -0.00138 -0.00411 -0.03088 0.01383 0.01368
|
|
48 8D-2 -0.00383 0.00200 0.00152 0.00119 -0.00157
|
|
49 9D 0 0.07938 0.00413 0.64284 -0.21440 0.06852
|
|
50 9D+1 0.07156 0.19099 0.20490 0.30541 -0.23746
|
|
51 9D-1 0.93145 0.15409 -0.03289 0.07540 -0.06576
|
|
52 9D+2 -0.01252 -0.17203 0.78661 -0.74775 0.15433
|
|
53 9D-2 -0.15287 -0.97313 -0.06925 -0.12019 0.12395
|
|
54 10F 0 0.02311 0.01320 -0.01497 -0.03451 0.05406
|
|
55 10F+1 0.00500 0.00230 -0.01041 -0.01667 0.02243
|
|
56 10F-1 0.00682 0.00532 0.01474 -0.01081 -0.01400
|
|
57 10F+2 0.01174 -0.03067 0.02561 0.05121 -0.06976
|
|
58 10F-2 -0.01411 -0.02058 0.02640 0.04316 -0.02473
|
|
59 10F+3 0.00845 -0.01453 -0.01842 -0.02387 0.03415
|
|
60 10F-3 0.00927 0.02632 0.01783 -0.01712 0.04452
|
|
61 3 H 1S 0.04377 -0.17721 -0.43707 -0.82515 -0.97540
|
|
62 2S -0.76555 1.73878 0.26413 0.44422 1.85636
|
|
63 3S -0.06764 0.07735 0.00945 -0.57675 -0.29090
|
|
64 4PX 0.01088 -0.02750 -0.04615 -0.07606 -0.18966
|
|
65 4PY 0.07904 -0.10542 -0.00282 -0.04598 -0.05201
|
|
66 4PZ -0.00025 -0.01921 -0.05191 -0.08601 -0.04961
|
|
67 5PX 0.38981 -0.78729 -0.10550 0.12441 -0.35047
|
|
68 5PY -0.17975 0.21144 -0.00956 0.06485 -0.24842
|
|
69 5PZ 0.30263 -0.52710 -0.02755 0.13467 -0.26249
|
|
70 6D 0 -0.03306 0.02117 0.00643 0.02081 0.03716
|
|
71 6D+1 -0.02030 0.03201 -0.01785 -0.01445 -0.02311
|
|
72 6D-1 0.06231 0.04735 -0.03159 -0.00581 0.04010
|
|
73 6D+2 -0.04380 0.09272 -0.01614 -0.00722 0.08575
|
|
74 6D-2 -0.03708 -0.02932 -0.00892 0.03217 -0.07191
|
|
75 4 H 1S -0.04377 -0.17721 0.43707 0.82515 -0.97540
|
|
76 2S 0.76555 1.73878 -0.26413 -0.44422 1.85636
|
|
77 3S 0.06764 0.07735 -0.00945 0.57675 -0.29090
|
|
78 4PX 0.01088 0.02750 -0.04615 -0.07606 0.18966
|
|
79 4PY 0.07904 0.10542 -0.00282 -0.04598 0.05201
|
|
80 4PZ 0.00025 -0.01921 0.05191 0.08601 -0.04961
|
|
81 5PX 0.38981 0.78729 -0.10550 0.12441 0.35047
|
|
82 5PY -0.17975 -0.21144 -0.00956 0.06485 0.24842
|
|
83 5PZ -0.30263 -0.52710 0.02755 -0.13467 -0.26249
|
|
84 6D 0 0.03306 0.02117 -0.00643 -0.02081 0.03716
|
|
85 6D+1 -0.02030 -0.03201 -0.01785 -0.01445 0.02311
|
|
86 6D-1 0.06231 -0.04735 -0.03159 -0.00581 -0.04010
|
|
87 6D+2 0.04380 0.09272 0.01614 0.00722 0.08575
|
|
88 6D-2 0.03708 -0.02932 0.00892 -0.03217 -0.07191
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 3.45487 3.49547 3.57450 3.58435 3.72484
|
|
1 1 O 1S 0.00926 0.00930 -0.01642 -0.01500 0.00078
|
|
2 2S -0.06741 -0.03319 0.06367 0.08403 -0.04202
|
|
3 3S -0.03681 -0.03683 0.05445 0.07260 -0.02415
|
|
4 4S -0.22866 0.68863 -0.10282 -0.51166 0.05202
|
|
5 5PX -0.00972 0.00978 0.05491 -0.02207 0.23252
|
|
6 5PY -0.03929 0.01636 -0.06164 -0.04404 0.06576
|
|
7 5PZ 0.09913 -0.05837 -0.10729 -0.01939 -0.30952
|
|
8 6PX -0.01152 0.08508 -0.05781 -0.05223 -0.25986
|
|
9 6PY 0.06526 0.04169 0.02902 -0.07525 -0.03804
|
|
10 6PZ -0.09575 0.08349 0.09743 0.01719 0.27752
|
|
11 7PX -0.18845 0.19917 0.07133 -0.22698 0.13592
|
|
12 7PY -0.12730 -0.09526 0.15549 -0.00472 0.06225
|
|
13 7PZ -0.05547 0.14293 -0.08524 -0.17192 -0.01512
|
|
14 8D 0 -0.02581 0.00821 0.01658 0.01294 0.02950
|
|
15 8D+1 -0.01124 0.00083 0.01089 0.01595 0.00353
|
|
16 8D-1 0.00252 -0.00323 0.01697 0.01457 0.00791
|
|
17 8D+2 -0.01551 -0.01143 -0.00047 0.03611 -0.03173
|
|
18 8D-2 0.01927 -0.00248 -0.01387 -0.01798 -0.00709
|
|
19 9D 0 -0.10028 0.01334 -0.16104 0.07201 -0.11063
|
|
20 9D+1 0.04526 0.00066 0.06279 -0.14304 -0.04035
|
|
21 9D-1 0.02628 0.21354 0.15595 0.10493 0.02749
|
|
22 9D+2 -0.10122 0.13612 -0.08536 0.05782 0.05507
|
|
23 9D-2 -0.15869 -0.01062 -0.07631 -0.15101 0.03320
|
|
24 10F 0 0.06797 -0.02753 0.04249 -0.02069 0.02819
|
|
25 10F+1 0.00390 0.01922 0.02193 0.02583 0.08518
|
|
26 10F-1 -0.04396 -0.04343 -0.00836 -0.05658 0.03271
|
|
27 10F+2 0.01340 0.01450 -0.02151 0.01404 -0.00553
|
|
28 10F-2 -0.02102 -0.03482 0.02105 -0.04122 0.01274
|
|
29 10F+3 0.01260 -0.05407 0.03592 -0.01862 -0.04227
|
|
30 10F-3 0.05655 0.02834 0.04802 -0.00806 -0.00697
|
|
31 2 O 1S 0.00926 -0.00930 0.01642 -0.01500 0.00078
|
|
32 2S -0.06741 0.03319 -0.06367 0.08403 -0.04202
|
|
33 3S -0.03681 0.03683 -0.05445 0.07260 -0.02415
|
|
34 4S -0.22866 -0.68863 0.10282 -0.51166 0.05202
|
|
35 5PX 0.00972 0.00978 0.05491 0.02207 -0.23252
|
|
36 5PY 0.03929 0.01636 -0.06164 0.04404 -0.06576
|
|
37 5PZ 0.09913 0.05837 0.10729 -0.01939 -0.30952
|
|
38 6PX 0.01152 0.08508 -0.05781 0.05223 0.25986
|
|
39 6PY -0.06526 0.04169 0.02902 0.07525 0.03804
|
|
40 6PZ -0.09575 -0.08349 -0.09743 0.01719 0.27752
|
|
41 7PX 0.18845 0.19917 0.07133 0.22698 -0.13592
|
|
42 7PY 0.12730 -0.09526 0.15549 0.00472 -0.06225
|
|
43 7PZ -0.05547 -0.14293 0.08524 -0.17192 -0.01512
|
|
44 8D 0 -0.02581 -0.00821 -0.01658 0.01294 0.02950
|
|
45 8D+1 0.01124 0.00083 0.01089 -0.01595 -0.00353
|
|
46 8D-1 -0.00252 -0.00323 0.01697 -0.01457 -0.00791
|
|
47 8D+2 -0.01551 0.01143 0.00047 0.03611 -0.03173
|
|
48 8D-2 0.01927 0.00248 0.01387 -0.01798 -0.00709
|
|
49 9D 0 -0.10028 -0.01334 0.16104 0.07201 -0.11063
|
|
50 9D+1 -0.04526 0.00066 0.06279 0.14304 0.04035
|
|
51 9D-1 -0.02628 0.21354 0.15595 -0.10493 -0.02749
|
|
52 9D+2 -0.10122 -0.13612 0.08536 0.05782 0.05507
|
|
53 9D-2 -0.15869 0.01062 0.07631 -0.15101 0.03320
|
|
54 10F 0 0.06797 0.02753 -0.04249 -0.02069 0.02819
|
|
55 10F+1 -0.00390 0.01922 0.02193 -0.02583 -0.08518
|
|
56 10F-1 0.04396 -0.04343 -0.00836 0.05658 -0.03271
|
|
57 10F+2 0.01340 -0.01450 0.02151 0.01404 -0.00553
|
|
58 10F-2 -0.02102 0.03482 -0.02105 -0.04122 0.01274
|
|
59 10F+3 -0.01260 -0.05407 0.03592 0.01862 0.04227
|
|
60 10F-3 -0.05655 0.02834 0.04802 0.00806 0.00697
|
|
61 3 H 1S -0.05371 0.04935 0.03299 -0.14285 0.06193
|
|
62 2S 0.36368 -0.58176 -0.09119 0.65777 -0.13097
|
|
63 3S -0.00791 -0.00031 -0.04647 -0.01111 0.04435
|
|
64 4PX 0.05520 -0.01369 -0.10102 -0.10930 -0.34551
|
|
65 4PY 0.06129 0.01730 0.15462 -0.24263 0.10797
|
|
66 4PZ -0.06707 0.07211 0.09074 0.02058 0.61686
|
|
67 5PX -0.15439 0.20841 0.08853 -0.12895 0.17799
|
|
68 5PY 0.00341 0.02047 -0.09795 0.09225 -0.10825
|
|
69 5PZ -0.05595 0.11185 0.01062 -0.12595 -0.34511
|
|
70 6D 0 0.39791 -0.16267 0.33083 -0.15698 -0.01310
|
|
71 6D+1 -0.14208 0.17776 -0.28533 0.21473 -0.00750
|
|
72 6D-1 -0.38187 -0.52729 -0.17389 -0.45497 -0.01917
|
|
73 6D+2 0.24914 -0.26202 0.35103 -0.37793 0.10171
|
|
74 6D-2 0.26726 0.28251 0.33841 0.11354 0.13918
|
|
75 4 H 1S -0.05371 -0.04935 -0.03299 -0.14285 0.06193
|
|
76 2S 0.36368 0.58176 0.09119 0.65777 -0.13097
|
|
77 3S -0.00791 0.00031 0.04647 -0.01111 0.04435
|
|
78 4PX -0.05520 -0.01369 -0.10102 0.10930 0.34551
|
|
79 4PY -0.06129 0.01730 0.15462 0.24263 -0.10797
|
|
80 4PZ -0.06707 -0.07211 -0.09074 0.02058 0.61686
|
|
81 5PX 0.15439 0.20841 0.08853 0.12895 -0.17799
|
|
82 5PY -0.00341 0.02047 -0.09795 -0.09225 0.10825
|
|
83 5PZ -0.05595 -0.11185 -0.01062 -0.12595 -0.34511
|
|
84 6D 0 0.39791 0.16267 -0.33083 -0.15698 -0.01310
|
|
85 6D+1 0.14208 0.17776 -0.28533 -0.21473 0.00750
|
|
86 6D-1 0.38187 -0.52729 -0.17389 0.45497 0.01917
|
|
87 6D+2 0.24914 0.26202 -0.35103 -0.37793 0.10171
|
|
88 6D-2 0.26726 -0.28251 -0.33841 0.11354 0.13918
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 3.80869 3.85528 3.90126 4.00465 4.02467
|
|
1 1 O 1S 0.00209 -0.00598 0.01770 0.02777 0.01974
|
|
2 2S 0.00574 -0.02324 0.13185 0.19128 0.12139
|
|
3 3S -0.00283 0.00225 0.04454 0.04180 0.02069
|
|
4 4S -0.22313 0.37474 -0.07591 0.79253 0.43693
|
|
5 5PX 0.25391 0.15680 -0.01192 -0.34542 0.19177
|
|
6 5PY 0.08731 -0.66857 -0.15274 -0.06062 -0.01843
|
|
7 5PZ -0.34297 -0.10357 -0.08798 0.27139 -0.37436
|
|
8 6PX -0.27839 -0.08401 0.11983 0.52715 0.00790
|
|
9 6PY -0.13017 0.66960 0.21187 0.24046 0.07654
|
|
10 6PZ 0.33239 0.14352 0.14446 -0.06649 0.33764
|
|
11 7PX -0.02161 0.44623 -0.02841 0.03481 0.33315
|
|
12 7PY -0.08173 -0.34316 0.27256 0.10000 0.01268
|
|
13 7PZ -0.26630 0.05652 0.21217 0.37855 -0.31626
|
|
14 8D 0 0.01837 -0.00153 0.00743 -0.00220 0.01665
|
|
15 8D+1 0.01300 0.00894 0.02275 0.04565 0.03211
|
|
16 8D-1 0.00358 0.01307 0.00564 0.00127 -0.00204
|
|
17 8D+2 -0.00876 0.01592 0.00435 0.03371 0.01035
|
|
18 8D-2 -0.01472 0.01499 0.03822 -0.01001 -0.00141
|
|
19 9D 0 -0.15612 -0.08121 0.06639 0.13989 -0.25931
|
|
20 9D+1 -0.08707 0.04067 -0.01169 0.05122 -0.13442
|
|
21 9D-1 -0.02659 -0.08660 -0.23885 0.06420 -0.06225
|
|
22 9D+2 0.03232 0.01709 0.20736 -0.14739 0.14684
|
|
23 9D-2 -0.01558 -0.29769 -0.00649 0.05170 0.04317
|
|
24 10F 0 0.02450 -0.03155 0.02685 0.01196 -0.02055
|
|
25 10F+1 0.08226 -0.00688 0.02233 0.06889 -0.06366
|
|
26 10F-1 0.00050 -0.01111 0.03090 0.01973 -0.00664
|
|
27 10F+2 0.01916 -0.02651 0.00618 0.03939 0.03119
|
|
28 10F-2 -0.01620 0.02700 0.09112 0.06929 0.02055
|
|
29 10F+3 0.00892 0.00737 -0.09333 -0.00105 0.05006
|
|
30 10F-3 -0.05445 0.02464 0.05929 0.02563 0.02640
|
|
31 2 O 1S -0.00209 -0.00598 -0.01770 0.02777 -0.01974
|
|
32 2S -0.00574 -0.02324 -0.13185 0.19128 -0.12139
|
|
33 3S 0.00283 0.00225 -0.04454 0.04180 -0.02069
|
|
34 4S 0.22313 0.37474 0.07591 0.79253 -0.43693
|
|
35 5PX 0.25391 -0.15680 -0.01192 0.34542 0.19177
|
|
36 5PY 0.08731 0.66857 -0.15274 0.06062 -0.01843
|
|
37 5PZ 0.34297 -0.10357 0.08798 0.27139 0.37436
|
|
38 6PX -0.27839 0.08401 0.11983 -0.52715 0.00790
|
|
39 6PY -0.13017 -0.66960 0.21187 -0.24046 0.07654
|
|
40 6PZ -0.33239 0.14352 -0.14446 -0.06649 -0.33764
|
|
41 7PX -0.02161 -0.44623 -0.02841 -0.03481 0.33315
|
|
42 7PY -0.08173 0.34316 0.27256 -0.10000 0.01268
|
|
43 7PZ 0.26630 0.05652 -0.21217 0.37855 0.31626
|
|
44 8D 0 -0.01837 -0.00153 -0.00743 -0.00220 -0.01665
|
|
45 8D+1 0.01300 -0.00894 0.02275 -0.04565 0.03211
|
|
46 8D-1 0.00358 -0.01307 0.00564 -0.00127 -0.00204
|
|
47 8D+2 0.00876 0.01592 -0.00435 0.03371 -0.01035
|
|
48 8D-2 0.01472 0.01499 -0.03822 -0.01001 0.00141
|
|
49 9D 0 0.15612 -0.08121 -0.06639 0.13989 0.25931
|
|
50 9D+1 -0.08707 -0.04067 -0.01169 -0.05122 -0.13442
|
|
51 9D-1 -0.02659 0.08660 -0.23885 -0.06420 -0.06225
|
|
52 9D+2 -0.03232 0.01709 -0.20736 -0.14739 -0.14684
|
|
53 9D-2 0.01558 -0.29769 0.00649 0.05170 -0.04317
|
|
54 10F 0 -0.02450 -0.03155 -0.02685 0.01196 0.02055
|
|
55 10F+1 0.08226 0.00688 0.02233 -0.06889 -0.06366
|
|
56 10F-1 0.00050 0.01111 0.03090 -0.01973 -0.00664
|
|
57 10F+2 -0.01916 -0.02651 -0.00618 0.03939 -0.03119
|
|
58 10F-2 0.01620 0.02700 -0.09112 0.06929 -0.02055
|
|
59 10F+3 0.00892 -0.00737 -0.09333 0.00105 0.05006
|
|
60 10F-3 -0.05445 -0.02464 0.05929 -0.02563 0.02640
|
|
61 3 H 1S -0.06635 0.09977 -0.03235 0.08768 0.02199
|
|
62 2S 0.37004 -0.58135 -0.24701 -0.88009 -0.40438
|
|
63 3S -0.05523 0.01359 -0.05762 -0.15054 -0.14676
|
|
64 4PX -0.28108 -0.09382 -0.44170 -0.47153 0.08796
|
|
65 4PY -0.38262 0.37733 0.62281 0.25318 0.02759
|
|
66 4PZ 0.52320 -0.12196 0.13832 0.05325 -0.47167
|
|
67 5PX 0.02806 0.18477 0.47185 0.89859 0.01202
|
|
68 5PY 0.26950 -0.03373 -0.36649 -0.14537 0.04848
|
|
69 5PZ -0.33792 0.21626 0.00482 0.13418 0.73576
|
|
70 6D 0 -0.10962 -0.07295 -0.08000 0.26143 -0.50622
|
|
71 6D+1 -0.03134 0.00180 -0.05719 -0.16575 -0.36441
|
|
72 6D-1 0.02575 -0.15502 0.02491 0.19174 -0.03599
|
|
73 6D+2 0.04622 0.02469 -0.14664 -0.41933 0.11590
|
|
74 6D-2 -0.10168 -0.21560 -0.17991 0.10575 0.06200
|
|
75 4 H 1S 0.06635 0.09977 0.03235 0.08768 -0.02199
|
|
76 2S -0.37004 -0.58135 0.24701 -0.88009 0.40438
|
|
77 3S 0.05523 0.01359 0.05762 -0.15054 0.14676
|
|
78 4PX -0.28108 0.09382 -0.44170 0.47153 0.08796
|
|
79 4PY -0.38262 -0.37733 0.62281 -0.25318 0.02759
|
|
80 4PZ -0.52320 -0.12196 -0.13832 0.05325 0.47167
|
|
81 5PX 0.02806 -0.18477 0.47185 -0.89859 0.01202
|
|
82 5PY 0.26950 0.03373 -0.36649 0.14537 0.04848
|
|
83 5PZ 0.33792 0.21626 -0.00482 0.13418 -0.73576
|
|
84 6D 0 0.10962 -0.07295 0.08000 0.26143 0.50622
|
|
85 6D+1 -0.03134 -0.00180 -0.05719 0.16575 -0.36441
|
|
86 6D-1 0.02575 0.15502 0.02491 -0.19174 -0.03599
|
|
87 6D+2 -0.04622 0.02469 0.14664 -0.41933 -0.11590
|
|
88 6D-2 0.10168 -0.21560 0.17991 0.10575 -0.06200
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 4.04508 4.11904 4.19623 4.23964 4.37293
|
|
1 1 O 1S 0.01799 0.02522 -0.02740 -0.00255 -0.04636
|
|
2 2S 0.22223 0.29797 -0.05544 -0.06563 -0.03891
|
|
3 3S 0.08638 0.11272 0.00667 -0.04801 0.07489
|
|
4 4S 0.84030 1.49106 -1.16666 0.61310 -0.77044
|
|
5 5PX -0.06595 -0.47013 0.18580 0.04479 -0.02213
|
|
6 5PY 0.24002 0.07859 0.34051 0.12195 -0.20497
|
|
7 5PZ -0.50388 -0.13367 0.14289 -0.12839 0.28108
|
|
8 6PX 0.33751 0.84799 -0.54421 -0.03041 -0.03314
|
|
9 6PY -0.15172 -0.06674 -0.55674 0.12543 0.33016
|
|
10 6PZ 0.66780 0.43024 -0.28507 0.21785 -0.58781
|
|
11 7PX 0.35689 0.20155 -0.09939 -0.04602 -0.21963
|
|
12 7PY 0.36195 -0.03300 0.46029 -0.07047 0.08591
|
|
13 7PZ -0.17640 0.18741 -0.27376 0.03446 -0.25094
|
|
14 8D 0 -0.01281 -0.01422 -0.00473 -0.01875 0.06723
|
|
15 8D+1 0.05179 0.08071 -0.05157 -0.02053 0.00403
|
|
16 8D-1 0.03298 0.02430 0.01750 -0.05387 0.00340
|
|
17 8D+2 0.02579 0.05428 -0.02759 0.01393 0.00828
|
|
18 8D-2 0.00923 0.03179 -0.03557 -0.01061 -0.06746
|
|
19 9D 0 -0.14209 0.04004 0.17641 -0.02285 -0.33168
|
|
20 9D+1 -0.06873 0.05630 0.07540 -0.03561 -0.20676
|
|
21 9D-1 0.10382 0.12117 0.10932 0.29839 0.11021
|
|
22 9D+2 0.09476 -0.18567 0.10778 -0.31972 0.02977
|
|
23 9D-2 0.11301 0.00316 -0.18470 0.38186 0.32162
|
|
24 10F 0 -0.05385 -0.03149 -0.02196 -0.00331 0.06583
|
|
25 10F+1 -0.04905 0.02111 -0.02925 0.00873 0.01346
|
|
26 10F-1 -0.01537 -0.00474 0.01233 -0.00340 0.00994
|
|
27 10F+2 -0.02879 0.03156 -0.10095 0.00105 0.05421
|
|
28 10F-2 0.03012 0.00840 0.07890 -0.04449 0.01068
|
|
29 10F+3 0.01751 0.02038 -0.01181 0.02098 -0.01712
|
|
30 10F-3 0.05501 -0.02339 0.07646 0.01621 -0.07962
|
|
31 2 O 1S 0.01799 -0.02522 -0.02740 0.00255 -0.04636
|
|
32 2S 0.22223 -0.29797 -0.05544 0.06563 -0.03891
|
|
33 3S 0.08638 -0.11272 0.00667 0.04801 0.07489
|
|
34 4S 0.84030 -1.49106 -1.16666 -0.61310 -0.77044
|
|
35 5PX 0.06595 -0.47013 -0.18580 0.04479 0.02213
|
|
36 5PY -0.24002 0.07859 -0.34051 0.12195 0.20497
|
|
37 5PZ -0.50388 0.13367 0.14289 0.12839 0.28108
|
|
38 6PX -0.33751 0.84799 0.54421 -0.03041 0.03314
|
|
39 6PY 0.15172 -0.06674 0.55674 0.12543 -0.33016
|
|
40 6PZ 0.66780 -0.43024 -0.28507 -0.21785 -0.58781
|
|
41 7PX -0.35689 0.20155 0.09939 -0.04602 0.21963
|
|
42 7PY -0.36195 -0.03300 -0.46029 -0.07047 -0.08591
|
|
43 7PZ -0.17640 -0.18741 -0.27376 -0.03446 -0.25094
|
|
44 8D 0 -0.01281 0.01422 -0.00473 0.01875 0.06723
|
|
45 8D+1 -0.05179 0.08071 0.05157 -0.02053 -0.00403
|
|
46 8D-1 -0.03298 0.02430 -0.01750 -0.05387 -0.00340
|
|
47 8D+2 0.02579 -0.05428 -0.02759 -0.01393 0.00828
|
|
48 8D-2 0.00923 -0.03179 -0.03557 0.01061 -0.06746
|
|
49 9D 0 -0.14209 -0.04004 0.17641 0.02285 -0.33168
|
|
50 9D+1 0.06873 0.05630 -0.07540 -0.03561 0.20676
|
|
51 9D-1 -0.10382 0.12117 -0.10932 0.29839 -0.11021
|
|
52 9D+2 0.09476 0.18567 0.10778 0.31972 0.02977
|
|
53 9D-2 0.11301 -0.00316 -0.18470 -0.38186 0.32162
|
|
54 10F 0 -0.05385 0.03149 -0.02196 0.00331 0.06583
|
|
55 10F+1 0.04905 0.02111 0.02925 0.00873 -0.01346
|
|
56 10F-1 0.01537 -0.00474 -0.01233 -0.00340 -0.00994
|
|
57 10F+2 -0.02879 -0.03156 -0.10095 -0.00105 0.05421
|
|
58 10F-2 0.03012 -0.00840 0.07890 0.04449 0.01068
|
|
59 10F+3 -0.01751 0.02038 0.01181 0.02098 0.01712
|
|
60 10F-3 -0.05501 -0.02339 -0.07646 0.01621 0.07962
|
|
61 3 H 1S 0.00213 0.09413 -0.28947 0.00776 -0.13782
|
|
62 2S -0.81684 -1.28371 1.38553 -0.20825 0.87145
|
|
63 3S -0.17497 -0.31812 0.13211 0.05787 0.08128
|
|
64 4PX -0.17129 -0.46009 0.26333 -0.00018 0.18549
|
|
65 4PY 0.20178 -0.29584 0.64691 0.21149 0.12018
|
|
66 4PZ -0.44611 -0.28230 0.05208 0.08298 0.01665
|
|
67 5PX 0.56730 1.15741 -0.80532 0.21812 -0.63436
|
|
68 5PY -0.21542 0.34337 -0.77600 -0.54815 -0.51930
|
|
69 5PZ 0.81683 0.65271 -0.49429 -0.06907 0.08399
|
|
70 6D 0 -0.20963 0.18803 -0.01173 0.05576 -0.52054
|
|
71 6D+1 -0.38818 -0.28859 0.32862 -0.05782 -0.21765
|
|
72 6D-1 -0.03665 -0.07746 -0.02136 0.48381 0.13610
|
|
73 6D+2 -0.08977 -0.30048 -0.09769 -0.41331 0.12656
|
|
74 6D-2 0.16223 -0.07044 0.12222 0.56637 0.54061
|
|
75 4 H 1S 0.00213 -0.09413 -0.28947 -0.00776 -0.13782
|
|
76 2S -0.81684 1.28371 1.38553 0.20825 0.87145
|
|
77 3S -0.17497 0.31812 0.13211 -0.05787 0.08128
|
|
78 4PX 0.17129 -0.46009 -0.26333 -0.00018 -0.18549
|
|
79 4PY -0.20178 -0.29584 -0.64691 0.21149 -0.12018
|
|
80 4PZ -0.44611 0.28230 0.05208 -0.08298 0.01665
|
|
81 5PX -0.56730 1.15741 0.80532 0.21812 0.63436
|
|
82 5PY 0.21542 0.34337 0.77600 -0.54815 0.51930
|
|
83 5PZ 0.81683 -0.65271 -0.49429 0.06907 0.08399
|
|
84 6D 0 -0.20963 -0.18803 -0.01173 -0.05576 -0.52054
|
|
85 6D+1 0.38818 -0.28859 -0.32862 -0.05782 0.21765
|
|
86 6D-1 0.03665 -0.07746 0.02136 0.48381 -0.13610
|
|
87 6D+2 -0.08977 0.30048 -0.09769 0.41331 0.12656
|
|
88 6D-2 0.16223 0.07044 0.12222 -0.56637 0.54061
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 4.46565 4.50780 4.73235 4.83001 4.88114
|
|
1 1 O 1S -0.02397 -0.06183 -0.04689 0.00565 -0.08381
|
|
2 2S -0.15057 -0.19205 -0.32016 0.38923 0.35875
|
|
3 3S -0.03137 0.05457 -0.05518 0.14303 0.29301
|
|
4 4S 0.63246 -0.39102 0.88856 0.21558 2.17816
|
|
5 5PX -0.45347 0.07916 -0.31970 0.59005 0.01767
|
|
6 5PY 0.15084 -0.24299 0.14716 0.01711 0.45990
|
|
7 5PZ 0.29438 -0.34205 -0.54640 0.09706 -0.00654
|
|
8 6PX 0.67685 -0.43066 0.27371 -0.38897 0.87429
|
|
9 6PY -0.14639 0.37513 -0.27721 0.12164 -0.48624
|
|
10 6PZ -0.55550 0.43361 0.69134 0.21494 0.62977
|
|
11 7PX -0.04521 -0.14032 0.11846 0.29139 0.56820
|
|
12 7PY -0.09024 0.06772 -0.17725 0.07161 -0.01446
|
|
13 7PZ 0.19339 -0.17894 -0.11708 0.03615 0.37735
|
|
14 8D 0 0.03378 0.00406 -0.03351 -0.01298 -0.02781
|
|
15 8D+1 0.02113 -0.00546 0.00747 -0.04105 -0.06433
|
|
16 8D-1 0.00257 -0.01223 -0.00282 -0.00238 -0.00703
|
|
17 8D+2 -0.03765 0.07246 -0.01238 -0.02469 -0.11689
|
|
18 8D-2 -0.00131 -0.03481 -0.00256 -0.00757 -0.01910
|
|
19 9D 0 -0.44266 0.19697 0.01117 0.07690 -0.10699
|
|
20 9D+1 -0.08883 0.12289 0.22178 0.07723 0.51693
|
|
21 9D-1 0.04574 0.27293 -0.04939 0.04495 0.05549
|
|
22 9D+2 0.10369 -0.31506 -0.01201 -0.03360 0.15938
|
|
23 9D-2 0.22631 0.33118 0.04179 0.19774 0.06503
|
|
24 10F 0 0.02012 -0.00543 0.12780 -0.04784 -0.06914
|
|
25 10F+1 0.09528 -0.10446 -0.18201 -0.04874 -0.00800
|
|
26 10F-1 -0.01611 -0.09087 -0.02044 0.05261 -0.11045
|
|
27 10F+2 -0.06211 -0.06712 -0.04886 0.32118 0.09613
|
|
28 10F-2 -0.02568 -0.04021 -0.04625 0.02473 0.19979
|
|
29 10F+3 -0.12287 -0.01324 -0.22730 -0.00622 -0.01365
|
|
30 10F-3 -0.04463 -0.12423 -0.05368 0.07637 -0.05024
|
|
31 2 O 1S 0.02397 -0.06183 0.04689 0.00565 0.08381
|
|
32 2S 0.15057 -0.19205 0.32016 0.38923 -0.35875
|
|
33 3S 0.03137 0.05457 0.05518 0.14303 -0.29301
|
|
34 4S -0.63246 -0.39102 -0.88856 0.21558 -2.17816
|
|
35 5PX -0.45347 -0.07916 -0.31970 -0.59005 0.01767
|
|
36 5PY 0.15084 0.24299 0.14716 -0.01711 0.45990
|
|
37 5PZ -0.29438 -0.34205 0.54640 0.09706 0.00654
|
|
38 6PX 0.67685 0.43066 0.27371 0.38897 0.87429
|
|
39 6PY -0.14639 -0.37513 -0.27721 -0.12164 -0.48624
|
|
40 6PZ 0.55550 0.43361 -0.69134 0.21494 -0.62977
|
|
41 7PX -0.04521 0.14032 0.11846 -0.29139 0.56820
|
|
42 7PY -0.09024 -0.06772 -0.17725 -0.07161 -0.01446
|
|
43 7PZ -0.19339 -0.17894 0.11708 0.03615 -0.37735
|
|
44 8D 0 -0.03378 0.00406 0.03351 -0.01298 0.02781
|
|
45 8D+1 0.02113 0.00546 0.00747 0.04105 -0.06433
|
|
46 8D-1 0.00257 0.01223 -0.00282 0.00238 -0.00703
|
|
47 8D+2 0.03765 0.07246 0.01238 -0.02469 0.11689
|
|
48 8D-2 0.00131 -0.03481 0.00256 -0.00757 0.01910
|
|
49 9D 0 0.44266 0.19697 -0.01117 0.07690 0.10699
|
|
50 9D+1 -0.08883 -0.12289 0.22178 -0.07723 0.51693
|
|
51 9D-1 0.04574 -0.27293 -0.04939 -0.04495 0.05549
|
|
52 9D+2 -0.10369 -0.31506 0.01201 -0.03360 -0.15938
|
|
53 9D-2 -0.22631 0.33118 -0.04179 0.19774 -0.06503
|
|
54 10F 0 -0.02012 -0.00543 -0.12780 -0.04784 0.06914
|
|
55 10F+1 0.09528 0.10446 -0.18201 0.04874 -0.00800
|
|
56 10F-1 -0.01611 0.09087 -0.02044 -0.05261 -0.11045
|
|
57 10F+2 0.06211 -0.06712 0.04886 0.32118 -0.09613
|
|
58 10F-2 0.02568 -0.04021 0.04625 0.02473 -0.19979
|
|
59 10F+3 -0.12287 0.01324 -0.22730 0.00622 -0.01365
|
|
60 10F-3 -0.04463 0.12423 -0.05368 -0.07637 -0.05024
|
|
61 3 H 1S -0.03573 -0.11074 -0.11623 0.06662 -0.08651
|
|
62 2S -0.28074 0.53510 -0.34195 -0.57644 -2.17737
|
|
63 3S 0.07042 0.06221 0.03607 -0.00178 -0.12025
|
|
64 4PX -0.00661 0.15748 0.18949 0.12517 0.43647
|
|
65 4PY 0.04578 -0.02653 0.08345 -0.04084 0.18847
|
|
66 4PZ 0.18764 -0.00551 0.01361 0.00602 0.24377
|
|
67 5PX -0.08257 -0.16619 -0.02925 0.34309 0.86965
|
|
68 5PY -0.17141 -0.41175 0.03186 -0.03090 0.22168
|
|
69 5PZ 0.21307 -0.36235 -0.01114 0.18759 0.61718
|
|
70 6D 0 -0.47992 0.34312 0.11500 0.13576 0.10741
|
|
71 6D+1 -0.18153 0.27404 0.32169 -0.43116 -0.57126
|
|
72 6D-1 0.07846 0.36965 0.05895 0.05132 -0.21857
|
|
73 6D+2 0.28944 -0.19454 0.19060 -0.41236 -0.36022
|
|
74 6D-2 0.21602 0.43911 -0.02740 -0.06271 -0.27974
|
|
75 4 H 1S 0.03573 -0.11074 0.11623 0.06662 0.08651
|
|
76 2S 0.28074 0.53510 0.34195 -0.57644 2.17737
|
|
77 3S -0.07042 0.06221 -0.03607 -0.00178 0.12025
|
|
78 4PX -0.00661 -0.15748 0.18949 -0.12517 0.43647
|
|
79 4PY 0.04578 0.02653 0.08345 0.04084 0.18847
|
|
80 4PZ -0.18764 -0.00551 -0.01361 0.00602 -0.24377
|
|
81 5PX -0.08257 0.16619 -0.02925 -0.34309 0.86965
|
|
82 5PY -0.17141 0.41175 0.03186 0.03090 0.22168
|
|
83 5PZ -0.21307 -0.36235 0.01114 0.18759 -0.61718
|
|
84 6D 0 0.47992 0.34312 -0.11500 0.13576 -0.10741
|
|
85 6D+1 -0.18153 -0.27404 0.32169 0.43116 -0.57126
|
|
86 6D-1 0.07846 -0.36965 0.05895 -0.05132 -0.21857
|
|
87 6D+2 -0.28944 -0.19454 -0.19060 -0.41236 0.36022
|
|
88 6D-2 -0.21602 0.43911 0.02740 -0.06271 0.27974
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 5.18268 5.25602 5.38917 5.45815 5.57027
|
|
1 1 O 1S 0.12751 0.06422 0.06497 0.01602 -0.04856
|
|
2 2S -0.43376 -0.42159 -0.00157 -0.06656 0.02724
|
|
3 3S -0.42450 -0.32914 -0.14790 -0.03792 0.11242
|
|
4 4S -3.11376 -1.63782 -0.64340 -1.22341 1.18358
|
|
5 5PX 0.25735 0.14594 0.14867 0.22942 -0.25038
|
|
6 5PY 0.06657 0.35674 -0.06266 0.10641 -0.07340
|
|
7 5PZ 0.11135 0.08917 0.14438 0.18318 -0.15838
|
|
8 6PX -1.65859 -1.03731 -0.45824 -0.68273 0.71373
|
|
9 6PY -0.40114 -0.76040 0.12352 -0.29063 0.18636
|
|
10 6PZ -0.99689 -0.68230 -0.37053 -0.52340 0.45583
|
|
11 7PX -0.97151 -0.56948 -0.18574 -0.39031 0.21624
|
|
12 7PY -0.05133 -0.03353 -0.02026 0.08965 -0.19300
|
|
13 7PZ -0.76208 -0.33739 -0.10066 -0.26428 0.17811
|
|
14 8D 0 -0.01198 0.00034 -0.03909 0.05987 0.01298
|
|
15 8D+1 0.12211 0.09064 0.07500 0.00720 -0.04878
|
|
16 8D-1 0.06146 0.01586 -0.00496 -0.01337 -0.05769
|
|
17 8D+2 0.07187 0.05823 -0.05941 0.12781 -0.04588
|
|
18 8D-2 0.02420 0.04591 0.01397 0.06165 0.02370
|
|
19 9D 0 0.12037 -0.05372 0.02228 -0.05741 0.02437
|
|
20 9D+1 -0.73456 -0.46301 -0.19293 -0.30322 0.29418
|
|
21 9D-1 -0.16179 -0.13566 0.11561 -0.03624 -0.00455
|
|
22 9D+2 -0.44129 -0.51055 -0.12873 -0.23098 0.29119
|
|
23 9D-2 -0.26257 -0.18201 0.10479 -0.04950 -0.03070
|
|
24 10F 0 0.17398 0.07802 -0.43446 -0.26873 0.25474
|
|
25 10F+1 -0.08993 -0.01707 0.07130 0.18308 0.13358
|
|
26 10F-1 0.05777 -0.19852 0.31536 -0.50633 0.00547
|
|
27 10F+2 0.15696 -0.09473 -0.25448 -0.08922 -0.27477
|
|
28 10F-2 -0.02922 0.34471 -0.22032 0.09471 0.04362
|
|
29 10F+3 -0.06113 0.12675 -0.00720 -0.01263 0.47785
|
|
30 10F-3 0.00508 -0.16629 0.06242 -0.12231 0.12332
|
|
31 2 O 1S 0.12751 -0.06422 0.06497 0.01602 0.04856
|
|
32 2S -0.43376 0.42159 -0.00157 -0.06656 -0.02724
|
|
33 3S -0.42450 0.32914 -0.14790 -0.03792 -0.11242
|
|
34 4S -3.11376 1.63782 -0.64340 -1.22341 -1.18358
|
|
35 5PX -0.25735 0.14594 -0.14867 -0.22942 -0.25038
|
|
36 5PY -0.06657 0.35674 0.06266 -0.10641 -0.07340
|
|
37 5PZ 0.11135 -0.08917 0.14438 0.18318 0.15838
|
|
38 6PX 1.65859 -1.03731 0.45824 0.68273 0.71373
|
|
39 6PY 0.40114 -0.76040 -0.12352 0.29063 0.18636
|
|
40 6PZ -0.99689 0.68230 -0.37053 -0.52340 -0.45583
|
|
41 7PX 0.97151 -0.56948 0.18574 0.39031 0.21624
|
|
42 7PY 0.05133 -0.03353 0.02026 -0.08965 -0.19300
|
|
43 7PZ -0.76208 0.33739 -0.10066 -0.26428 -0.17811
|
|
44 8D 0 -0.01198 -0.00034 -0.03909 0.05987 -0.01298
|
|
45 8D+1 -0.12211 0.09064 -0.07500 -0.00720 -0.04878
|
|
46 8D-1 -0.06146 0.01586 0.00496 0.01337 -0.05769
|
|
47 8D+2 0.07187 -0.05823 -0.05941 0.12781 0.04588
|
|
48 8D-2 0.02420 -0.04591 0.01397 0.06165 -0.02370
|
|
49 9D 0 0.12037 0.05372 0.02228 -0.05741 -0.02437
|
|
50 9D+1 0.73456 -0.46301 0.19293 0.30322 0.29418
|
|
51 9D-1 0.16179 -0.13566 -0.11561 0.03624 -0.00455
|
|
52 9D+2 -0.44129 0.51055 -0.12873 -0.23098 -0.29119
|
|
53 9D-2 -0.26257 0.18201 0.10479 -0.04950 0.03070
|
|
54 10F 0 0.17398 -0.07802 -0.43446 -0.26873 -0.25474
|
|
55 10F+1 0.08993 -0.01707 -0.07130 -0.18308 0.13358
|
|
56 10F-1 -0.05777 -0.19852 -0.31536 0.50633 0.00547
|
|
57 10F+2 0.15696 0.09473 -0.25448 -0.08922 0.27477
|
|
58 10F-2 -0.02922 -0.34471 -0.22032 0.09471 -0.04362
|
|
59 10F+3 0.06113 0.12675 0.00720 0.01263 0.47785
|
|
60 10F-3 -0.00508 -0.16629 -0.06242 0.12231 0.12332
|
|
61 3 H 1S 0.01900 0.09010 0.05764 0.07471 -0.15173
|
|
62 2S 3.93435 2.28714 0.74851 1.43035 -1.08177
|
|
63 3S 0.18731 0.09712 0.03603 0.07481 0.01041
|
|
64 4PX -0.54408 -0.38271 -0.13015 -0.20745 0.24161
|
|
65 4PY -0.04852 0.02224 -0.09948 -0.03051 0.08194
|
|
66 4PZ -0.45152 -0.24594 -0.10276 -0.13640 0.15541
|
|
67 5PX -1.64746 -0.97538 -0.28578 -0.57441 0.38374
|
|
68 5PY -0.52227 -0.28830 -0.20115 -0.21551 0.17811
|
|
69 5PZ -0.98351 -0.70671 -0.16340 -0.31401 0.27292
|
|
70 6D 0 -0.08551 -0.02845 0.03313 0.01016 -0.11660
|
|
71 6D+1 0.73486 0.49558 0.02087 0.02791 0.00128
|
|
72 6D-1 0.14656 0.07193 0.04973 0.09484 -0.11863
|
|
73 6D+2 0.41506 0.30777 0.05620 0.19899 -0.19392
|
|
74 6D-2 0.25608 0.16442 0.26757 0.03090 -0.14539
|
|
75 4 H 1S 0.01900 -0.09010 0.05764 0.07471 0.15173
|
|
76 2S 3.93435 -2.28714 0.74851 1.43035 1.08177
|
|
77 3S 0.18731 -0.09712 0.03603 0.07481 -0.01041
|
|
78 4PX 0.54408 -0.38271 0.13015 0.20745 0.24161
|
|
79 4PY 0.04852 0.02224 0.09948 0.03051 0.08194
|
|
80 4PZ -0.45152 0.24594 -0.10276 -0.13640 -0.15541
|
|
81 5PX 1.64746 -0.97538 0.28578 0.57441 0.38374
|
|
82 5PY 0.52227 -0.28830 0.20115 0.21551 0.17811
|
|
83 5PZ -0.98351 0.70671 -0.16340 -0.31401 -0.27292
|
|
84 6D 0 -0.08551 0.02845 0.03313 0.01016 0.11660
|
|
85 6D+1 -0.73486 0.49558 -0.02087 -0.02791 0.00128
|
|
86 6D-1 -0.14656 0.07193 -0.04973 -0.09484 -0.11863
|
|
87 6D+2 0.41506 -0.30777 0.05620 0.19899 0.19392
|
|
88 6D-2 0.25608 -0.16442 0.26757 0.03090 0.14539
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 5.70970 5.97989 6.30523 6.30540 6.58298
|
|
1 1 O 1S -0.00443 0.00167 0.06423 0.05146 -0.11646
|
|
2 2S -0.01457 0.08307 0.15639 0.20091 -0.46539
|
|
3 3S -0.00016 0.03174 -0.08470 -0.03973 0.10946
|
|
4 4S 0.02412 0.20622 -0.38301 0.12849 -0.33540
|
|
5 5PX -0.00117 -0.02282 0.23013 0.03782 -0.00230
|
|
6 5PY -0.07295 -0.11281 -0.00115 -0.07388 0.34362
|
|
7 5PZ -0.01403 0.03812 0.06410 0.15332 0.01950
|
|
8 6PX -0.01351 0.16861 -0.42345 0.05815 -0.25119
|
|
9 6PY 0.17497 0.27055 0.02213 0.18022 -0.76560
|
|
10 6PZ 0.01849 0.00958 -0.12390 -0.18100 -0.20436
|
|
11 7PX 0.05308 0.06768 -0.06696 0.09630 -0.23726
|
|
12 7PY 0.03817 0.04387 -0.01038 0.02111 -0.16159
|
|
13 7PZ -0.01666 0.11159 -0.07803 0.07268 -0.14658
|
|
14 8D 0 -0.04691 -0.07442 0.06968 0.08990 -0.30310
|
|
15 8D+1 0.06338 -0.03850 -0.07927 -0.09018 0.23060
|
|
16 8D-1 -0.02322 0.07313 0.02108 0.35918 0.16880
|
|
17 8D+2 -0.05615 0.05268 0.02141 0.01973 -0.20610
|
|
18 8D-2 -0.00680 -0.03289 0.33807 -0.00418 -0.04992
|
|
19 9D 0 -0.00823 0.00757 0.03024 -0.06192 0.04517
|
|
20 9D+1 0.01098 0.06152 -0.13596 -0.03197 -0.18124
|
|
21 9D-1 0.05357 0.10946 0.01049 -0.03190 -0.30895
|
|
22 9D+2 0.04744 0.07973 -0.12793 0.02708 -0.02894
|
|
23 9D-2 0.17535 0.10339 -0.03651 0.06934 -0.25631
|
|
24 10F 0 0.13485 0.07614 0.29541 0.52921 0.00867
|
|
25 10F+1 0.12780 -0.18466 0.12054 -0.19208 0.04135
|
|
26 10F-1 -0.25264 0.52623 0.05228 -0.16228 0.21516
|
|
27 10F+2 -0.03713 -0.02019 -0.29414 0.24282 0.32088
|
|
28 10F-2 -0.32736 0.26367 0.02484 -0.00430 -0.30562
|
|
29 10F+3 -0.07696 0.03382 0.46992 -0.03868 0.27819
|
|
30 10F-3 0.52443 -0.34239 -0.00993 0.07944 0.03339
|
|
31 2 O 1S -0.00443 -0.00167 0.06423 -0.05146 0.11646
|
|
32 2S -0.01457 -0.08307 0.15639 -0.20091 0.46539
|
|
33 3S -0.00016 -0.03174 -0.08470 0.03973 -0.10946
|
|
34 4S 0.02412 -0.20622 -0.38301 -0.12849 0.33540
|
|
35 5PX 0.00117 -0.02282 -0.23013 0.03782 -0.00230
|
|
36 5PY 0.07295 -0.11281 0.00115 -0.07388 0.34362
|
|
37 5PZ -0.01403 -0.03812 0.06410 -0.15332 -0.01950
|
|
38 6PX 0.01351 0.16861 0.42345 0.05815 -0.25119
|
|
39 6PY -0.17497 0.27055 -0.02213 0.18022 -0.76560
|
|
40 6PZ 0.01849 -0.00958 -0.12390 0.18100 0.20436
|
|
41 7PX -0.05308 0.06768 0.06696 0.09630 -0.23726
|
|
42 7PY -0.03817 0.04387 0.01038 0.02111 -0.16159
|
|
43 7PZ -0.01666 -0.11159 -0.07803 -0.07268 0.14658
|
|
44 8D 0 -0.04691 0.07442 0.06968 -0.08990 0.30310
|
|
45 8D+1 -0.06338 -0.03850 0.07927 -0.09018 0.23060
|
|
46 8D-1 0.02322 0.07313 -0.02108 0.35918 0.16880
|
|
47 8D+2 -0.05615 -0.05268 0.02141 -0.01973 0.20610
|
|
48 8D-2 -0.00680 0.03289 0.33807 0.00418 0.04992
|
|
49 9D 0 -0.00823 -0.00757 0.03024 0.06192 -0.04517
|
|
50 9D+1 -0.01098 0.06152 0.13596 -0.03197 -0.18124
|
|
51 9D-1 -0.05357 0.10946 -0.01049 -0.03190 -0.30895
|
|
52 9D+2 0.04744 -0.07973 -0.12793 -0.02708 0.02894
|
|
53 9D-2 0.17535 -0.10339 -0.03651 -0.06934 0.25631
|
|
54 10F 0 0.13485 -0.07614 0.29541 -0.52921 -0.00867
|
|
55 10F+1 -0.12780 -0.18466 -0.12054 -0.19208 0.04135
|
|
56 10F-1 0.25264 0.52623 -0.05228 -0.16228 0.21516
|
|
57 10F+2 -0.03713 0.02019 -0.29414 -0.24282 -0.32088
|
|
58 10F-2 -0.32736 -0.26367 0.02484 0.00430 0.30562
|
|
59 10F+3 0.07696 0.03382 -0.46992 -0.03868 0.27819
|
|
60 10F-3 -0.52443 -0.34239 0.00993 0.07944 0.03339
|
|
61 3 H 1S -0.06693 -0.00140 0.21513 0.16362 -0.13995
|
|
62 2S 0.00123 -0.37720 0.24349 -0.37279 1.00305
|
|
63 3S 0.00092 0.00362 0.04587 -0.02638 0.04668
|
|
64 4PX 0.06127 0.04919 -0.13796 -0.09119 -0.05229
|
|
65 4PY -0.01338 -0.03516 -0.07222 -0.09319 0.28289
|
|
66 4PZ 0.04154 0.06823 -0.13788 -0.01081 0.00344
|
|
67 5PX -0.03178 0.18092 -0.01953 0.20095 -0.54450
|
|
68 5PY -0.16303 -0.06139 -0.04439 0.04361 0.04547
|
|
69 5PZ 0.01202 0.09537 -0.02143 0.20147 -0.34958
|
|
70 6D 0 -0.11076 -0.03237 -0.06187 -0.13414 -0.05122
|
|
71 6D+1 -0.00444 -0.07305 0.03879 -0.10569 0.23604
|
|
72 6D-1 0.28381 -0.13653 0.01504 0.06982 -0.17946
|
|
73 6D+2 -0.06998 -0.13290 -0.19078 -0.12942 0.22541
|
|
74 6D-2 0.01672 0.21014 0.06252 0.01178 -0.25484
|
|
75 4 H 1S -0.06693 0.00140 0.21513 -0.16362 0.13995
|
|
76 2S 0.00123 0.37720 0.24349 0.37279 -1.00305
|
|
77 3S 0.00092 -0.00362 0.04587 0.02638 -0.04668
|
|
78 4PX -0.06127 0.04919 0.13796 -0.09119 -0.05229
|
|
79 4PY 0.01338 -0.03516 0.07222 -0.09319 0.28289
|
|
80 4PZ 0.04154 -0.06823 -0.13788 0.01081 -0.00344
|
|
81 5PX 0.03178 0.18092 0.01953 0.20095 -0.54450
|
|
82 5PY 0.16303 -0.06139 0.04439 0.04361 0.04547
|
|
83 5PZ 0.01202 -0.09537 -0.02143 -0.20147 0.34958
|
|
84 6D 0 -0.11076 0.03237 -0.06187 0.13414 0.05122
|
|
85 6D+1 0.00444 -0.07305 -0.03879 -0.10569 0.23604
|
|
86 6D-1 -0.28381 -0.13653 -0.01504 0.06982 -0.17946
|
|
87 6D+2 -0.06998 0.13290 -0.19078 0.12942 -0.22541
|
|
88 6D-2 0.01672 -0.21014 0.06252 -0.01178 0.25484
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 6.77808 6.82638 6.84854 6.86736 6.89348
|
|
1 1 O 1S -0.08454 -0.07529 0.03872 0.27347 0.00558
|
|
2 2S -0.18558 -0.16978 0.08094 0.59403 0.00978
|
|
3 3S 0.14734 0.15145 -0.07745 -0.49137 -0.00362
|
|
4 4S 0.20847 -0.18356 0.23865 -0.47019 -0.37904
|
|
5 5PX -0.03272 0.00275 0.01752 0.09531 0.08183
|
|
6 5PY -0.11113 -0.11395 -0.02884 0.05710 0.00076
|
|
7 5PZ 0.00679 -0.00129 -0.05167 0.11192 -0.06961
|
|
8 6PX 0.07318 -0.00909 -0.02949 -0.22817 -0.24496
|
|
9 6PY 0.27420 0.31962 0.08423 -0.10887 0.00516
|
|
10 6PZ -0.00512 -0.01124 0.15571 -0.26935 0.17573
|
|
11 7PX -0.01243 -0.01960 0.14200 -0.11448 -0.08671
|
|
12 7PY -0.01677 0.04980 -0.03018 -0.04525 0.07742
|
|
13 7PZ 0.06031 -0.06876 0.02786 -0.03503 -0.07789
|
|
14 8D 0 -0.33413 -0.10343 0.59803 0.06337 0.48898
|
|
15 8D+1 -0.10907 0.04954 0.12398 -0.38486 0.32579
|
|
16 8D-1 0.57593 0.01576 0.29907 0.28006 0.10677
|
|
17 8D+2 -0.02081 -0.30850 -0.36809 0.21092 -0.33697
|
|
18 8D-2 0.04048 0.66160 -0.08244 -0.24568 -0.07175
|
|
19 9D 0 0.13397 0.04782 -0.21722 -0.05082 -0.04393
|
|
20 9D+1 0.10431 -0.00871 -0.01367 -0.05104 -0.12406
|
|
21 9D-1 -0.12329 0.13164 -0.10460 -0.24048 -0.02846
|
|
22 9D+2 -0.00252 0.23425 0.12419 -0.22463 0.04272
|
|
23 9D-2 0.25500 -0.15621 0.07471 0.00377 0.00873
|
|
24 10F 0 -0.07176 -0.04479 0.05630 0.16217 0.11682
|
|
25 10F+1 -0.00431 -0.05476 0.17806 -0.19589 0.35843
|
|
26 10F-1 0.01422 0.05798 0.01921 -0.06438 0.14971
|
|
27 10F+2 -0.03203 0.03581 -0.03701 -0.23693 -0.02445
|
|
28 10F-2 0.36703 0.21846 0.10083 -0.30379 0.03799
|
|
29 10F+3 -0.03232 -0.04577 -0.14035 -0.16129 -0.14687
|
|
30 10F-3 0.23875 0.22554 0.01536 -0.15737 -0.10598
|
|
31 2 O 1S -0.08454 0.07529 0.03872 0.27347 -0.00558
|
|
32 2S -0.18558 0.16978 0.08094 0.59403 -0.00978
|
|
33 3S 0.14734 -0.15145 -0.07745 -0.49137 0.00362
|
|
34 4S 0.20847 0.18356 0.23865 -0.47019 0.37904
|
|
35 5PX 0.03272 0.00275 -0.01752 -0.09531 0.08183
|
|
36 5PY 0.11113 -0.11395 0.02884 -0.05710 0.00076
|
|
37 5PZ 0.00679 0.00129 -0.05167 0.11192 0.06961
|
|
38 6PX -0.07318 -0.00909 0.02949 0.22817 -0.24496
|
|
39 6PY -0.27420 0.31962 -0.08423 0.10887 0.00516
|
|
40 6PZ -0.00512 0.01124 0.15571 -0.26935 -0.17573
|
|
41 7PX 0.01243 -0.01960 -0.14200 0.11448 -0.08671
|
|
42 7PY 0.01677 0.04980 0.03018 0.04525 0.07742
|
|
43 7PZ 0.06031 0.06876 0.02786 -0.03503 0.07789
|
|
44 8D 0 -0.33413 0.10343 0.59803 0.06337 -0.48898
|
|
45 8D+1 0.10907 0.04954 -0.12398 0.38486 0.32579
|
|
46 8D-1 -0.57593 0.01576 -0.29907 -0.28006 0.10677
|
|
47 8D+2 -0.02081 0.30850 -0.36809 0.21092 0.33697
|
|
48 8D-2 0.04048 -0.66160 -0.08244 -0.24568 0.07175
|
|
49 9D 0 0.13397 -0.04782 -0.21722 -0.05082 0.04393
|
|
50 9D+1 -0.10431 -0.00871 0.01367 0.05104 -0.12406
|
|
51 9D-1 0.12329 0.13164 0.10460 0.24048 -0.02846
|
|
52 9D+2 -0.00252 -0.23425 0.12419 -0.22463 -0.04272
|
|
53 9D-2 0.25500 0.15621 0.07471 0.00377 -0.00873
|
|
54 10F 0 -0.07176 0.04479 0.05630 0.16217 -0.11682
|
|
55 10F+1 0.00431 -0.05476 -0.17806 0.19589 0.35843
|
|
56 10F-1 -0.01422 0.05798 -0.01921 0.06438 0.14971
|
|
57 10F+2 -0.03203 -0.03581 -0.03701 -0.23693 0.02445
|
|
58 10F-2 0.36703 -0.21846 0.10083 -0.30379 -0.03799
|
|
59 10F+3 0.03232 -0.04577 0.14035 0.16129 -0.14687
|
|
60 10F-3 -0.23875 0.22554 -0.01536 0.15737 -0.10598
|
|
61 3 H 1S -0.14649 -0.13231 0.05515 0.45319 0.01656
|
|
62 2S -0.06704 0.12911 -0.34045 -0.00162 0.26924
|
|
63 3S -0.03584 0.00661 -0.00815 0.10187 0.02239
|
|
64 4PX 0.13234 0.12087 0.06895 -0.38852 0.11744
|
|
65 4PY -0.24972 -0.19405 -0.09352 -0.00471 0.01517
|
|
66 4PZ 0.13249 0.09947 -0.15140 -0.18412 -0.22232
|
|
67 5PX 0.02195 -0.11642 0.10002 0.13796 -0.07908
|
|
68 5PY -0.01139 0.01935 0.08765 0.06483 -0.06692
|
|
69 5PZ -0.06520 -0.04012 0.16265 0.09303 -0.09398
|
|
70 6D 0 -0.05567 -0.05162 0.19547 -0.04016 0.30527
|
|
71 6D+1 -0.05755 -0.03856 0.05661 -0.05683 0.16580
|
|
72 6D-1 0.20887 0.12267 0.07755 -0.03291 0.06748
|
|
73 6D+2 -0.07680 -0.05831 -0.10995 0.08823 -0.19052
|
|
74 6D-2 0.25706 0.23890 0.01503 -0.09889 -0.01843
|
|
75 4 H 1S -0.14649 0.13231 0.05515 0.45319 -0.01656
|
|
76 2S -0.06704 -0.12911 -0.34045 -0.00162 -0.26924
|
|
77 3S -0.03584 -0.00661 -0.00815 0.10187 -0.02239
|
|
78 4PX -0.13234 0.12087 -0.06895 0.38852 0.11744
|
|
79 4PY 0.24972 -0.19405 0.09352 0.00471 0.01517
|
|
80 4PZ 0.13249 -0.09947 -0.15140 -0.18412 0.22232
|
|
81 5PX -0.02195 -0.11642 -0.10002 -0.13796 -0.07908
|
|
82 5PY 0.01139 0.01935 -0.08765 -0.06483 -0.06692
|
|
83 5PZ -0.06520 0.04012 0.16265 0.09303 0.09398
|
|
84 6D 0 -0.05567 0.05162 0.19547 -0.04016 -0.30527
|
|
85 6D+1 0.05755 -0.03856 -0.05661 0.05683 0.16580
|
|
86 6D-1 -0.20887 0.12267 -0.07755 0.03291 0.06748
|
|
87 6D+2 -0.07680 0.05831 -0.10995 0.08823 0.19052
|
|
88 6D-2 0.25706 -0.23890 0.01503 -0.09889 0.01843
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 7.06454 7.06595 7.10218 7.14127 7.20458
|
|
1 1 O 1S -0.05951 -0.00620 -0.04712 -0.14986 -0.22400
|
|
2 2S -0.08708 -0.04769 -0.21181 -0.28882 -0.56391
|
|
3 3S 0.13344 -0.01179 -0.03558 0.28722 0.30086
|
|
4 4S 0.16335 0.17248 1.62960 0.56783 1.85420
|
|
5 5PX 0.07692 0.05367 -0.04848 -0.13265 -0.24243
|
|
6 5PY 0.05798 -0.00051 0.25738 0.09150 -0.10440
|
|
7 5PZ -0.12074 -0.14409 -0.06584 0.02502 -0.13395
|
|
8 6PX -0.12116 -0.19363 0.13502 0.49694 0.69676
|
|
9 6PY -0.15378 0.00165 -0.68376 -0.26073 0.27738
|
|
10 6PZ 0.40311 0.37267 0.18192 0.00241 0.35977
|
|
11 7PX -0.12450 -0.01904 0.19051 0.12983 0.15064
|
|
12 7PY -0.05632 -0.04609 -0.78759 -0.17585 -0.61875
|
|
13 7PZ 0.12819 0.21910 0.06821 0.09924 0.21723
|
|
14 8D 0 -0.26092 -0.36322 0.40856 0.03109 0.18766
|
|
15 8D+1 0.05650 -0.26992 -0.28642 0.16622 0.05787
|
|
16 8D-1 0.12071 0.22135 -0.01890 0.37804 0.35053
|
|
17 8D+2 0.12882 0.17406 0.29888 -0.07567 0.22394
|
|
18 8D-2 -0.16882 0.04209 0.40039 0.01785 -0.16668
|
|
19 9D 0 0.55152 0.60991 -0.39687 -0.19435 -0.31047
|
|
20 9D+1 0.23046 0.37023 0.34893 0.05787 0.35206
|
|
21 9D-1 -0.09106 -0.10725 -0.16099 -0.43157 -0.10640
|
|
22 9D+2 -0.22982 -0.32129 -0.28729 0.35963 0.05036
|
|
23 9D-2 -0.05664 -0.05735 -0.45777 -0.28435 0.39031
|
|
24 10F 0 0.17973 0.11407 -0.04953 -0.14652 -0.36521
|
|
25 10F+1 0.69538 0.64441 0.10302 -0.15792 0.00124
|
|
26 10F-1 0.14544 0.07510 0.10734 -0.11758 0.00960
|
|
27 10F+2 0.09482 0.00641 0.24910 0.31133 0.24703
|
|
28 10F-2 -0.14414 0.11181 -0.25065 -0.42092 0.34257
|
|
29 10F+3 -0.06880 -0.22022 0.20714 0.46065 0.13510
|
|
30 10F-3 -0.26083 -0.02585 -0.19105 -0.16522 0.31916
|
|
31 2 O 1S -0.05951 0.00620 0.04712 -0.14986 0.22400
|
|
32 2S -0.08708 0.04769 0.21181 -0.28882 0.56391
|
|
33 3S 0.13344 0.01179 0.03558 0.28722 -0.30086
|
|
34 4S 0.16335 -0.17248 -1.62960 0.56783 -1.85420
|
|
35 5PX -0.07692 0.05367 -0.04848 0.13265 -0.24243
|
|
36 5PY -0.05798 -0.00051 0.25738 -0.09150 -0.10440
|
|
37 5PZ -0.12074 0.14409 0.06584 0.02502 0.13395
|
|
38 6PX 0.12116 -0.19363 0.13502 -0.49694 0.69676
|
|
39 6PY 0.15378 0.00165 -0.68376 0.26073 0.27738
|
|
40 6PZ 0.40311 -0.37267 -0.18192 0.00241 -0.35977
|
|
41 7PX 0.12450 -0.01904 0.19051 -0.12983 0.15064
|
|
42 7PY 0.05632 -0.04609 -0.78759 0.17585 -0.61875
|
|
43 7PZ 0.12819 -0.21910 -0.06821 0.09924 -0.21723
|
|
44 8D 0 -0.26092 0.36322 -0.40856 0.03109 -0.18766
|
|
45 8D+1 -0.05650 -0.26992 -0.28642 -0.16622 0.05787
|
|
46 8D-1 -0.12071 0.22135 -0.01890 -0.37804 0.35053
|
|
47 8D+2 0.12882 -0.17406 -0.29888 -0.07567 -0.22394
|
|
48 8D-2 -0.16882 -0.04209 -0.40039 0.01785 0.16668
|
|
49 9D 0 0.55152 -0.60991 0.39687 -0.19435 0.31047
|
|
50 9D+1 -0.23046 0.37023 0.34893 -0.05787 0.35206
|
|
51 9D-1 0.09106 -0.10725 -0.16099 0.43157 -0.10640
|
|
52 9D+2 -0.22982 0.32129 0.28729 0.35963 -0.05036
|
|
53 9D-2 -0.05664 0.05735 0.45777 -0.28435 -0.39031
|
|
54 10F 0 0.17973 -0.11407 0.04953 -0.14652 0.36521
|
|
55 10F+1 -0.69538 0.64441 0.10302 0.15792 0.00124
|
|
56 10F-1 -0.14544 0.07510 0.10734 0.11758 0.00960
|
|
57 10F+2 0.09482 -0.00641 -0.24910 0.31133 -0.24703
|
|
58 10F-2 -0.14414 -0.11181 0.25065 -0.42092 -0.34257
|
|
59 10F+3 0.06880 -0.22022 0.20714 -0.46065 0.13510
|
|
60 10F-3 0.26083 -0.02585 -0.19105 0.16522 0.31916
|
|
61 3 H 1S 0.00501 -0.05897 -0.08854 -0.13978 -0.63298
|
|
62 2S -0.13955 -0.07606 -0.42443 -0.47156 -0.61239
|
|
63 3S -0.02669 -0.00105 0.05434 -0.05405 0.12192
|
|
64 4PX 0.23510 0.24122 0.08242 0.03455 0.51127
|
|
65 4PY 0.14400 -0.00417 0.26820 0.33066 0.02266
|
|
66 4PZ -0.28750 -0.29628 0.02023 0.27707 0.43918
|
|
67 5PX 0.24551 0.18159 -0.00934 0.01664 -0.03491
|
|
68 5PY 0.16068 0.02859 0.32150 0.40614 -0.15351
|
|
69 5PZ -0.25807 -0.29474 0.04093 0.15108 0.04071
|
|
70 6D 0 0.47690 0.42513 0.08859 -0.15789 -0.12036
|
|
71 6D+1 0.20548 0.22085 0.05662 -0.08887 -0.10722
|
|
72 6D-1 -0.02612 0.11603 -0.24644 -0.28776 0.13547
|
|
73 6D+2 -0.23107 -0.22076 0.15444 0.23507 -0.07073
|
|
74 6D-2 -0.29104 -0.04902 -0.28876 -0.42067 0.17111
|
|
75 4 H 1S 0.00501 0.05897 0.08854 -0.13978 0.63298
|
|
76 2S -0.13955 0.07606 0.42443 -0.47156 0.61239
|
|
77 3S -0.02669 0.00105 -0.05434 -0.05405 -0.12192
|
|
78 4PX -0.23510 0.24122 0.08242 -0.03455 0.51127
|
|
79 4PY -0.14400 -0.00417 0.26820 -0.33066 0.02266
|
|
80 4PZ -0.28750 0.29628 -0.02023 0.27707 -0.43918
|
|
81 5PX -0.24551 0.18159 -0.00934 -0.01664 -0.03491
|
|
82 5PY -0.16068 0.02859 0.32150 -0.40614 -0.15351
|
|
83 5PZ -0.25807 0.29474 -0.04093 0.15108 -0.04071
|
|
84 6D 0 0.47690 -0.42513 -0.08859 -0.15789 0.12036
|
|
85 6D+1 -0.20548 0.22085 0.05662 0.08887 -0.10722
|
|
86 6D-1 0.02612 0.11603 -0.24644 0.28776 0.13547
|
|
87 6D+2 -0.23107 0.22076 -0.15444 0.23507 0.07073
|
|
88 6D-2 -0.29104 0.04902 0.28876 -0.42067 -0.17111
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 7.27027 7.39128 7.54475 7.58766 8.00317
|
|
1 1 O 1S -0.03121 -0.18736 -0.08622 0.03164 0.09839
|
|
2 2S -0.18674 -0.32022 -0.29125 -0.11712 0.10014
|
|
3 3S -0.04708 0.38356 0.11120 -0.17656 -0.27563
|
|
4 4S 0.82502 0.78345 0.56642 0.45606 -0.67184
|
|
5 5PX -0.22896 0.02857 -0.01976 -0.17314 -0.01155
|
|
6 5PY -0.04399 -0.01232 -0.06755 -0.07871 0.00737
|
|
7 5PZ -0.15400 0.06220 -0.06843 -0.05845 -0.02856
|
|
8 6PX 0.47667 0.15340 0.08205 0.18251 -0.43655
|
|
9 6PY 0.14987 0.04180 0.24644 0.20043 -0.33683
|
|
10 6PZ 0.35824 0.08255 0.13053 0.03544 -0.23824
|
|
11 7PX 0.44856 -0.13820 0.03183 0.27214 -0.03940
|
|
12 7PY -0.12805 -0.41714 0.02658 0.16387 0.30240
|
|
13 7PZ 0.26693 -0.18885 0.09722 0.12311 -0.10331
|
|
14 8D 0 0.23071 -0.05482 0.17421 0.06981 -0.27025
|
|
15 8D+1 -0.54720 0.41601 -0.17593 -0.44090 -0.41024
|
|
16 8D-1 0.01152 -0.47610 -0.11107 -0.42792 -0.14859
|
|
17 8D+2 0.15789 0.40552 0.18422 -0.34720 -0.70755
|
|
18 8D-2 0.37635 0.04880 -0.63048 -0.23776 -0.13457
|
|
19 9D 0 -0.07663 0.05013 -0.17465 -0.02339 0.23115
|
|
20 9D+1 0.75219 -0.14368 0.24290 0.45497 0.17658
|
|
21 9D-1 0.01185 0.62611 0.17218 0.54725 0.08416
|
|
22 9D+2 0.08520 -0.41932 -0.03711 0.38757 0.42614
|
|
23 9D-2 -0.37873 0.07683 0.86091 0.27368 0.06876
|
|
24 10F 0 -0.18401 0.26897 -0.11524 0.05839 -0.00512
|
|
25 10F+1 0.21574 0.12720 0.08933 0.07130 0.04830
|
|
26 10F-1 0.10006 0.06005 0.04875 0.06243 -0.10377
|
|
27 10F+2 0.34031 0.27258 0.05919 0.40896 0.04001
|
|
28 10F-2 -0.07186 0.13049 0.20163 0.22529 -0.05057
|
|
29 10F+3 -0.03973 -0.08400 0.44144 0.02704 0.10653
|
|
30 10F-3 0.08218 0.11697 0.26341 0.12184 -0.10971
|
|
31 2 O 1S -0.03121 0.18736 -0.08622 -0.03164 0.09839
|
|
32 2S -0.18674 0.32022 -0.29125 0.11712 0.10014
|
|
33 3S -0.04708 -0.38356 0.11120 0.17656 -0.27563
|
|
34 4S 0.82502 -0.78345 0.56642 -0.45606 -0.67184
|
|
35 5PX 0.22896 0.02857 0.01976 -0.17314 0.01155
|
|
36 5PY 0.04399 -0.01232 0.06755 -0.07871 -0.00737
|
|
37 5PZ -0.15400 -0.06220 -0.06843 0.05845 -0.02856
|
|
38 6PX -0.47667 0.15340 -0.08205 0.18251 0.43655
|
|
39 6PY -0.14987 0.04180 -0.24644 0.20043 0.33683
|
|
40 6PZ 0.35824 -0.08255 0.13053 -0.03544 -0.23824
|
|
41 7PX -0.44856 -0.13820 -0.03183 0.27214 0.03940
|
|
42 7PY 0.12805 -0.41714 -0.02658 0.16387 -0.30240
|
|
43 7PZ 0.26693 0.18885 0.09722 -0.12311 -0.10331
|
|
44 8D 0 0.23071 0.05482 0.17421 -0.06981 -0.27025
|
|
45 8D+1 0.54720 0.41601 0.17593 -0.44090 0.41024
|
|
46 8D-1 -0.01152 -0.47610 0.11107 -0.42792 0.14859
|
|
47 8D+2 0.15789 -0.40552 0.18422 0.34720 -0.70755
|
|
48 8D-2 0.37635 -0.04880 -0.63048 0.23776 -0.13457
|
|
49 9D 0 -0.07663 -0.05013 -0.17465 0.02339 0.23115
|
|
50 9D+1 -0.75219 -0.14368 -0.24290 0.45497 -0.17658
|
|
51 9D-1 -0.01185 0.62611 -0.17218 0.54725 -0.08416
|
|
52 9D+2 0.08520 0.41932 -0.03711 -0.38757 0.42614
|
|
53 9D-2 -0.37873 -0.07683 0.86091 -0.27368 0.06876
|
|
54 10F 0 -0.18401 -0.26897 -0.11524 -0.05839 -0.00512
|
|
55 10F+1 -0.21574 0.12720 -0.08933 0.07130 -0.04830
|
|
56 10F-1 -0.10006 0.06005 -0.04875 0.06243 0.10377
|
|
57 10F+2 0.34031 -0.27258 0.05919 -0.40896 0.04001
|
|
58 10F-2 -0.07186 -0.13049 0.20163 -0.22529 -0.05057
|
|
59 10F+3 0.03973 -0.08400 -0.44144 0.02704 -0.10653
|
|
60 10F-3 -0.08218 0.11697 -0.26341 0.12184 0.10971
|
|
61 3 H 1S -0.44656 -0.01414 -0.28839 -0.43472 -0.23685
|
|
62 2S -0.75317 -0.10121 -0.30840 -0.32204 0.92761
|
|
63 3S -0.01477 0.08857 -0.08117 -0.09561 0.01417
|
|
64 4PX 0.30411 0.26374 0.13404 0.10828 -0.19487
|
|
65 4PY 0.19225 -0.08380 -0.16679 -0.07454 0.07575
|
|
66 4PZ 0.11350 0.04924 0.13834 0.04025 -0.15826
|
|
67 5PX 0.13891 0.10153 0.09517 0.02366 -0.43181
|
|
68 5PY 0.14472 -0.07845 -0.08457 -0.07729 -0.28130
|
|
69 5PZ -0.03412 -0.02569 0.08453 0.02495 -0.26701
|
|
70 6D 0 0.13556 0.09171 -0.06199 -0.00108 -0.06353
|
|
71 6D+1 0.11567 -0.11770 0.00769 0.21195 0.36196
|
|
72 6D-1 -0.01314 0.01412 0.10422 0.07322 0.05407
|
|
73 6D+2 0.06012 -0.25051 0.02776 0.09002 0.17165
|
|
74 6D-2 -0.06594 0.03394 0.12304 0.16121 0.08590
|
|
75 4 H 1S -0.44656 0.01414 -0.28839 0.43472 -0.23685
|
|
76 2S -0.75317 0.10121 -0.30840 0.32204 0.92761
|
|
77 3S -0.01477 -0.08857 -0.08117 0.09561 0.01417
|
|
78 4PX -0.30411 0.26374 -0.13404 0.10828 0.19487
|
|
79 4PY -0.19225 -0.08380 0.16679 -0.07454 -0.07575
|
|
80 4PZ 0.11350 -0.04924 0.13834 -0.04025 -0.15826
|
|
81 5PX -0.13891 0.10153 -0.09517 0.02366 0.43181
|
|
82 5PY -0.14472 -0.07845 0.08457 -0.07729 0.28130
|
|
83 5PZ -0.03412 0.02569 0.08453 -0.02495 -0.26701
|
|
84 6D 0 0.13556 -0.09171 -0.06199 0.00108 -0.06353
|
|
85 6D+1 -0.11567 -0.11770 -0.00769 0.21195 -0.36196
|
|
86 6D-1 0.01314 0.01412 -0.10422 0.07322 -0.05407
|
|
87 6D+2 0.06012 0.25051 0.02776 -0.09002 0.17165
|
|
88 6D-2 -0.06594 -0.03394 0.12304 -0.16121 0.08590
|
|
86 87 88
|
|
V V V
|
|
Eigenvalues -- 8.12652 11.11332 11.65180
|
|
1 1 O 1S 0.06851 0.94169 1.00577
|
|
2 2S 0.54802 3.20362 3.39053
|
|
3 3S 0.13533 -1.71746 -1.81249
|
|
4 4S -1.25557 1.14487 0.04980
|
|
5 5PX -0.16933 -0.23873 -0.20734
|
|
6 5PY -0.57318 -0.08637 0.08131
|
|
7 5PZ -0.11240 -0.19646 -0.11646
|
|
8 6PX 0.75657 1.64324 1.44552
|
|
9 6PY 1.40310 0.33750 0.04556
|
|
10 6PZ 0.51919 1.17617 0.93265
|
|
11 7PX 0.25300 0.63851 0.47331
|
|
12 7PY 0.99874 0.24011 0.66693
|
|
13 7PZ 0.14716 0.39672 0.27178
|
|
14 8D 0 -0.19315 -0.07206 -0.01933
|
|
15 8D+1 0.12359 0.21447 0.19905
|
|
16 8D-1 0.01261 0.03590 -0.00274
|
|
17 8D+2 -0.22035 0.04245 0.14902
|
|
18 8D-2 0.07935 -0.00196 0.07014
|
|
19 9D 0 0.63890 0.02275 -0.07367
|
|
20 9D+1 0.35875 0.67011 0.52574
|
|
21 9D-1 -0.00553 0.17292 0.22371
|
|
22 9D+2 1.38805 0.60281 0.26513
|
|
23 9D-2 -0.06750 0.41209 0.15897
|
|
24 10F 0 -0.10598 -0.19303 -0.12022
|
|
25 10F+1 0.11279 0.13530 0.08028
|
|
26 10F-1 -0.45009 -0.02546 0.12968
|
|
27 10F+2 0.31110 0.30150 0.25163
|
|
28 10F-2 -0.02294 0.17440 0.11325
|
|
29 10F+3 0.20283 0.24014 0.10423
|
|
30 10F-3 -0.62064 0.09017 0.24841
|
|
31 2 O 1S -0.06851 0.94169 -1.00577
|
|
32 2S -0.54802 3.20362 -3.39053
|
|
33 3S -0.13533 -1.71746 1.81249
|
|
34 4S 1.25557 1.14487 -0.04980
|
|
35 5PX -0.16933 0.23873 -0.20734
|
|
36 5PY -0.57318 0.08637 0.08131
|
|
37 5PZ 0.11240 -0.19646 0.11646
|
|
38 6PX 0.75657 -1.64324 1.44552
|
|
39 6PY 1.40310 -0.33750 0.04556
|
|
40 6PZ -0.51919 1.17617 -0.93265
|
|
41 7PX 0.25300 -0.63851 0.47331
|
|
42 7PY 0.99874 -0.24011 0.66693
|
|
43 7PZ -0.14716 0.39672 -0.27178
|
|
44 8D 0 0.19315 -0.07206 0.01933
|
|
45 8D+1 0.12359 -0.21447 0.19905
|
|
46 8D-1 0.01261 -0.03590 -0.00274
|
|
47 8D+2 0.22035 0.04245 -0.14902
|
|
48 8D-2 -0.07935 -0.00196 -0.07014
|
|
49 9D 0 -0.63890 0.02275 0.07367
|
|
50 9D+1 0.35875 -0.67011 0.52574
|
|
51 9D-1 -0.00553 -0.17292 0.22371
|
|
52 9D+2 -1.38805 0.60281 -0.26513
|
|
53 9D-2 0.06750 0.41209 -0.15897
|
|
54 10F 0 0.10598 -0.19303 0.12022
|
|
55 10F+1 0.11279 -0.13530 0.08028
|
|
56 10F-1 -0.45009 0.02546 0.12968
|
|
57 10F+2 -0.31110 0.30150 -0.25163
|
|
58 10F-2 0.02294 0.17440 -0.11325
|
|
59 10F+3 0.20283 -0.24014 0.10423
|
|
60 10F-3 -0.62064 -0.09017 0.24841
|
|
61 3 H 1S -0.44296 -0.56183 -0.38152
|
|
62 2S -0.97602 -3.04362 -2.43137
|
|
63 3S -0.08777 0.17733 -0.03722
|
|
64 4PX 0.40501 0.86295 0.70514
|
|
65 4PY 0.25557 0.18504 0.11291
|
|
66 4PZ 0.25860 0.58439 0.46256
|
|
67 5PX 0.40655 1.27965 1.14393
|
|
68 5PY 0.19084 0.19588 0.24732
|
|
69 5PZ 0.29073 0.83235 0.79029
|
|
70 6D 0 0.02675 0.01604 0.06855
|
|
71 6D+1 -0.14439 -0.59633 -0.58559
|
|
72 6D-1 -0.17888 -0.09990 -0.12835
|
|
73 6D+2 -0.08184 -0.46002 -0.37589
|
|
74 6D-2 -0.24747 -0.18328 -0.16704
|
|
75 4 H 1S 0.44296 -0.56183 0.38152
|
|
76 2S 0.97602 -3.04362 2.43137
|
|
77 3S 0.08777 0.17733 0.03722
|
|
78 4PX 0.40501 -0.86295 0.70514
|
|
79 4PY 0.25557 -0.18504 0.11291
|
|
80 4PZ -0.25860 0.58439 -0.46256
|
|
81 5PX 0.40655 -1.27965 1.14393
|
|
82 5PY 0.19084 -0.19588 0.24732
|
|
83 5PZ -0.29073 0.83235 -0.79029
|
|
84 6D 0 -0.02675 0.01604 -0.06855
|
|
85 6D+1 -0.14439 0.59633 -0.58559
|
|
86 6D-1 -0.17888 0.09990 -0.12835
|
|
87 6D+2 0.08184 -0.46002 0.37589
|
|
88 6D-2 0.24747 -0.18328 0.16704
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00055
|
|
2 2S -0.12229 0.28403
|
|
3 3S 0.01030 0.07909 0.02418
|
|
4 4S -0.07821 0.20136 0.05750 0.16776
|
|
5 5PX 0.00901 -0.02182 -0.00720 -0.05634 0.11086
|
|
6 5PY -0.01105 0.02346 0.00835 0.02994 -0.00800
|
|
7 5PZ 0.00667 -0.01770 -0.00573 -0.03248 -0.01847
|
|
8 6PX 0.00776 -0.02433 -0.00827 -0.06766 0.13711
|
|
9 6PY -0.00915 0.02470 0.00946 0.03541 -0.01019
|
|
10 6PZ 0.00550 -0.01943 -0.00648 -0.03804 -0.02509
|
|
11 7PX 0.00995 -0.02574 -0.00822 -0.04927 0.09163
|
|
12 7PY -0.00921 0.02189 0.00765 0.02922 -0.01313
|
|
13 7PZ 0.00680 -0.01921 -0.00611 -0.02732 -0.03096
|
|
14 8D 0 0.00005 0.00002 0.00005 0.00039 -0.00091
|
|
15 8D+1 -0.00024 0.00051 0.00011 -0.00082 0.00185
|
|
16 8D-1 -0.00018 0.00043 0.00013 0.00027 0.00037
|
|
17 8D+2 -0.00013 0.00053 0.00019 -0.00008 0.00192
|
|
18 8D-2 -0.00025 0.00060 0.00018 0.00047 -0.00017
|
|
19 9D 0 0.00044 -0.00051 -0.00001 0.00063 -0.00253
|
|
20 9D+1 -0.00060 0.00043 0.00003 -0.00223 0.00380
|
|
21 9D-1 -0.00041 0.00095 0.00033 0.00116 0.00061
|
|
22 9D+2 -0.00021 0.00087 0.00041 0.00030 0.00401
|
|
23 9D-2 -0.00103 0.00243 0.00075 0.00296 -0.00282
|
|
24 10F 0 0.00010 -0.00012 -0.00002 0.00029 -0.00040
|
|
25 10F+1 -0.00008 0.00014 0.00003 0.00009 -0.00062
|
|
26 10F-1 -0.00020 0.00035 0.00006 0.00001 -0.00009
|
|
27 10F+2 -0.00021 0.00039 0.00010 -0.00004 0.00098
|
|
28 10F-2 -0.00015 0.00039 0.00012 0.00029 -0.00006
|
|
29 10F+3 -0.00018 0.00039 0.00011 0.00041 -0.00050
|
|
30 10F-3 -0.00031 0.00058 0.00012 0.00004 0.00033
|
|
31 2 O 1S -0.00133 0.00442 0.00158 0.01265 0.00111
|
|
32 2S 0.00442 -0.01188 -0.00494 -0.03230 -0.00167
|
|
33 3S 0.00158 -0.00494 -0.00180 -0.00973 -0.00080
|
|
34 4S 0.01265 -0.03230 -0.00973 -0.03633 -0.00512
|
|
35 5PX -0.00111 0.00167 0.00080 0.00512 -0.00910
|
|
36 5PY -0.00627 0.01626 0.00295 0.00310 0.00232
|
|
37 5PZ -0.00108 0.00297 0.00098 0.00735 0.00049
|
|
38 6PX -0.00173 0.00296 0.00127 0.00719 -0.01106
|
|
39 6PY -0.00764 0.02193 0.00398 0.00342 0.00355
|
|
40 6PZ -0.00104 0.00288 0.00098 0.00820 0.00072
|
|
41 7PX -0.00256 0.00535 0.00203 0.01206 -0.01764
|
|
42 7PY 0.00067 -0.00059 -0.00144 -0.00687 0.00398
|
|
43 7PZ -0.00129 0.00392 0.00124 0.00909 0.00190
|
|
44 8D 0 0.00041 -0.00101 -0.00025 -0.00045 -0.00006
|
|
45 8D+1 -0.00005 0.00012 0.00003 0.00010 -0.00023
|
|
46 8D-1 0.00000 -0.00006 -0.00003 -0.00024 -0.00024
|
|
47 8D+2 0.00078 -0.00193 -0.00049 -0.00116 0.00030
|
|
48 8D-2 0.00015 -0.00039 -0.00011 -0.00064 0.00114
|
|
49 9D 0 0.00068 -0.00248 -0.00059 -0.00088 -0.00022
|
|
50 9D+1 -0.00030 0.00067 0.00020 0.00069 -0.00083
|
|
51 9D-1 0.00011 -0.00022 -0.00013 -0.00092 -0.00100
|
|
52 9D+2 0.00163 -0.00536 -0.00136 -0.00315 0.00094
|
|
53 9D-2 0.00065 -0.00190 -0.00052 -0.00251 0.00394
|
|
54 10F 0 -0.00004 0.00010 0.00003 0.00017 0.00009
|
|
55 10F+1 -0.00003 0.00008 0.00002 0.00010 -0.00022
|
|
56 10F-1 0.00020 -0.00085 -0.00022 -0.00045 0.00005
|
|
57 10F+2 0.00000 -0.00001 0.00000 0.00001 0.00029
|
|
58 10F-2 0.00007 -0.00023 -0.00006 -0.00014 0.00010
|
|
59 10F+3 -0.00013 0.00032 0.00010 0.00055 -0.00087
|
|
60 10F-3 0.00021 -0.00091 -0.00023 -0.00042 -0.00003
|
|
61 3 H 1S -0.01174 0.02814 0.00735 -0.00419 0.04292
|
|
62 2S -0.00380 0.00722 0.00126 -0.03205 0.07030
|
|
63 3S 0.00022 -0.00205 -0.00053 -0.00620 0.00933
|
|
64 4PX 0.00167 -0.00449 -0.00122 -0.00123 -0.00239
|
|
65 4PY 0.00001 -0.00026 -0.00001 0.00082 -0.00133
|
|
66 4PZ 0.00111 -0.00300 -0.00082 -0.00060 -0.00416
|
|
67 5PX 0.00095 -0.00261 -0.00071 0.00137 -0.00353
|
|
68 5PY -0.00052 0.00132 0.00047 0.00247 -0.00239
|
|
69 5PZ 0.00072 -0.00221 -0.00060 0.00105 -0.00970
|
|
70 6D 0 -0.00005 0.00010 0.00003 0.00009 0.00072
|
|
71 6D+1 -0.00035 0.00062 0.00016 -0.00033 0.00187
|
|
72 6D-1 0.00002 0.00001 -0.00001 -0.00024 0.00043
|
|
73 6D+2 -0.00042 0.00075 0.00021 0.00018 0.00034
|
|
74 6D-2 0.00002 0.00001 -0.00002 -0.00033 0.00043
|
|
75 4 H 1S 0.00199 -0.00451 -0.00137 -0.00599 0.00622
|
|
76 2S -0.00019 0.00058 0.00028 0.00002 0.00994
|
|
77 3S -0.00139 0.00314 0.00114 0.00498 -0.00141
|
|
78 4PX 0.00021 -0.00044 -0.00014 -0.00060 0.00036
|
|
79 4PY -0.00005 0.00014 -0.00001 -0.00021 0.00011
|
|
80 4PZ -0.00017 0.00038 0.00013 0.00068 -0.00037
|
|
81 5PX -0.00083 0.00189 0.00060 0.00243 -0.00183
|
|
82 5PY -0.00071 0.00150 0.00036 0.00137 -0.00215
|
|
83 5PZ 0.00026 -0.00059 -0.00017 -0.00016 0.00020
|
|
84 6D 0 0.00008 -0.00011 -0.00003 -0.00020 0.00028
|
|
85 6D+1 0.00001 0.00000 0.00000 0.00001 0.00006
|
|
86 6D-1 0.00005 -0.00011 -0.00002 -0.00005 0.00004
|
|
87 6D+2 0.00008 -0.00008 -0.00001 -0.00006 0.00024
|
|
88 6D-2 -0.00007 0.00014 0.00002 0.00001 -0.00003
|
|
6 7 8 9 10
|
|
6 5PY 0.06011
|
|
7 5PZ -0.00443 0.12654
|
|
8 6PX -0.01007 -0.02405 0.16961
|
|
9 6PY 0.08033 -0.00530 -0.01290 0.10752
|
|
10 6PZ -0.00532 0.15858 -0.03253 -0.00641 0.19880
|
|
11 7PX -0.01332 -0.02961 0.11341 -0.01734 -0.03870
|
|
12 7PY 0.04851 -0.01031 -0.01633 0.06472 -0.01262
|
|
13 7PZ -0.00826 0.11798 -0.03942 -0.01044 0.14800
|
|
14 8D 0 0.00105 0.00106 -0.00113 0.00142 0.00134
|
|
15 8D+1 0.00017 0.00198 0.00228 0.00022 0.00246
|
|
16 8D-1 0.00047 -0.00043 0.00046 0.00062 -0.00055
|
|
17 8D+2 0.00194 0.00041 0.00236 0.00260 0.00049
|
|
18 8D-2 0.00058 0.00043 -0.00021 0.00076 0.00054
|
|
19 9D 0 0.00369 0.00385 -0.00318 0.00498 0.00485
|
|
20 9D+1 -0.00016 0.00451 0.00466 -0.00021 0.00560
|
|
21 9D-1 0.00193 -0.00266 0.00076 0.00257 -0.00337
|
|
22 9D+2 0.00625 0.00003 0.00493 0.00840 -0.00003
|
|
23 9D-2 0.00200 0.00073 -0.00350 0.00262 0.00098
|
|
24 10F 0 0.00002 -0.00098 -0.00049 0.00003 -0.00123
|
|
25 10F+1 0.00000 0.00117 -0.00078 0.00000 0.00147
|
|
26 10F-1 -0.00092 0.00022 -0.00010 -0.00124 0.00028
|
|
27 10F+2 0.00006 -0.00051 0.00121 0.00007 -0.00066
|
|
28 10F-2 0.00040 0.00028 -0.00008 0.00053 0.00036
|
|
29 10F+3 -0.00003 0.00027 -0.00062 -0.00005 0.00036
|
|
30 10F-3 -0.00087 -0.00004 0.00042 -0.00118 -0.00005
|
|
31 2 O 1S 0.00627 -0.00108 0.00173 0.00764 -0.00104
|
|
32 2S -0.01626 0.00297 -0.00296 -0.02193 0.00288
|
|
33 3S -0.00295 0.00098 -0.00127 -0.00398 0.00098
|
|
34 4S -0.00310 0.00735 -0.00719 -0.00342 0.00820
|
|
35 5PX 0.00232 -0.00049 -0.01106 0.00355 -0.00072
|
|
36 5PY -0.05463 -0.00050 0.00352 -0.07390 -0.00030
|
|
37 5PZ 0.00050 -0.01195 0.00076 0.00056 -0.01412
|
|
38 6PX 0.00352 -0.00076 -0.01343 0.00526 -0.00107
|
|
39 6PY -0.07390 -0.00056 0.00526 -0.09996 -0.00029
|
|
40 6PZ 0.00030 -0.01412 0.00107 0.00029 -0.01664
|
|
41 7PX 0.00883 -0.00285 -0.02169 0.01209 -0.00340
|
|
42 7PY -0.04517 -0.00187 0.00533 -0.06079 -0.00215
|
|
43 7PZ -0.00345 -0.02169 0.00268 -0.00472 -0.02641
|
|
44 8D 0 0.00091 -0.00007 -0.00010 0.00125 -0.00010
|
|
45 8D+1 -0.00019 0.00038 -0.00027 -0.00024 0.00046
|
|
46 8D-1 -0.00044 0.00126 -0.00030 -0.00059 0.00158
|
|
47 8D+2 0.00169 -0.00006 0.00033 0.00230 -0.00010
|
|
48 8D-2 0.00042 -0.00026 0.00140 0.00057 -0.00035
|
|
49 9D 0 0.00343 -0.00001 -0.00031 0.00468 -0.00002
|
|
50 9D+1 0.00009 0.00061 -0.00102 0.00013 0.00074
|
|
51 9D-1 -0.00186 0.00466 -0.00126 -0.00249 0.00588
|
|
52 9D+2 0.00554 0.00012 0.00105 0.00756 0.00009
|
|
53 9D-2 0.00125 -0.00124 0.00485 0.00174 -0.00165
|
|
54 10F 0 0.00002 -0.00059 0.00012 0.00003 -0.00075
|
|
55 10F+1 0.00003 0.00015 -0.00028 0.00003 0.00019
|
|
56 10F-1 0.00084 0.00018 0.00005 0.00116 0.00021
|
|
57 10F+2 0.00004 -0.00082 0.00036 0.00004 -0.00103
|
|
58 10F-2 0.00033 -0.00013 0.00012 0.00044 -0.00017
|
|
59 10F+3 0.00016 0.00024 -0.00108 0.00020 0.00032
|
|
60 10F-3 0.00081 0.00008 -0.00005 0.00112 0.00009
|
|
61 3 H 1S 0.00717 0.02922 0.05303 0.00906 0.03611
|
|
62 2S 0.01038 0.04375 0.08653 0.01393 0.05363
|
|
63 3S 0.00760 0.00909 0.01138 0.01030 0.01116
|
|
64 4PX -0.00080 -0.00396 -0.00296 -0.00098 -0.00495
|
|
65 4PY 0.00157 -0.00087 -0.00166 0.00211 -0.00107
|
|
66 4PZ -0.00055 0.00105 -0.00518 -0.00067 0.00136
|
|
67 5PX -0.00271 -0.00883 -0.00429 -0.00362 -0.01100
|
|
68 5PY 0.00266 -0.00072 -0.00296 0.00354 -0.00085
|
|
69 5PZ -0.00141 0.00586 -0.01206 -0.00184 0.00749
|
|
70 6D 0 0.00010 -0.00139 0.00090 0.00012 -0.00175
|
|
71 6D+1 0.00036 0.00013 0.00232 0.00047 0.00013
|
|
72 6D-1 -0.00036 0.00001 0.00053 -0.00049 0.00000
|
|
73 6D+2 0.00052 0.00116 0.00041 0.00069 0.00145
|
|
74 6D-2 -0.00054 0.00032 0.00053 -0.00072 0.00039
|
|
75 4 H 1S 0.00487 -0.00531 0.00744 0.00636 -0.00653
|
|
76 2S 0.01273 -0.01250 0.01208 0.01669 -0.01535
|
|
77 3S 0.00891 -0.00397 -0.00178 0.01185 -0.00485
|
|
78 4PX 0.00032 -0.00055 0.00042 0.00042 -0.00067
|
|
79 4PY -0.00152 -0.00002 0.00015 -0.00206 -0.00001
|
|
80 4PZ -0.00022 -0.00009 -0.00043 -0.00028 -0.00010
|
|
81 5PX 0.00300 -0.00070 -0.00229 0.00395 -0.00077
|
|
82 5PY -0.00214 0.00107 -0.00264 -0.00293 0.00140
|
|
83 5PZ -0.00140 -0.00073 0.00028 -0.00182 -0.00090
|
|
84 6D 0 0.00005 0.00000 0.00034 0.00007 -0.00002
|
|
85 6D+1 -0.00034 -0.00007 0.00009 -0.00045 -0.00010
|
|
86 6D-1 0.00033 0.00010 0.00005 0.00045 0.00012
|
|
87 6D+2 0.00045 -0.00031 0.00029 0.00060 -0.00038
|
|
88 6D-2 -0.00050 0.00003 -0.00004 -0.00068 0.00005
|
|
11 12 13 14 15
|
|
11 7PX 0.07958
|
|
12 7PY -0.01555 0.04074
|
|
13 7PZ -0.03792 -0.01206 0.11320
|
|
14 8D 0 -0.00096 0.00079 0.00100 0.00003
|
|
15 8D+1 0.00118 -0.00013 0.00154 0.00001 0.00008
|
|
16 8D-1 0.00027 0.00037 -0.00038 0.00000 0.00001
|
|
17 8D+2 0.00126 0.00131 -0.00005 0.00003 0.00006
|
|
18 8D-2 -0.00016 0.00043 0.00038 0.00001 0.00001
|
|
19 9D 0 -0.00286 0.00278 0.00352 0.00012 0.00004
|
|
20 9D+1 0.00249 -0.00071 0.00360 0.00001 0.00017
|
|
21 9D-1 0.00055 0.00163 -0.00225 0.00001 -0.00002
|
|
22 9D+2 0.00255 0.00449 -0.00104 0.00010 0.00012
|
|
23 9D-2 -0.00224 0.00166 0.00099 0.00006 -0.00002
|
|
24 10F 0 -0.00020 0.00010 -0.00078 -0.00001 -0.00003
|
|
25 10F+1 -0.00062 -0.00003 0.00115 0.00001 0.00001
|
|
26 10F-1 -0.00002 -0.00070 0.00029 -0.00002 0.00000
|
|
27 10F+2 0.00082 0.00000 -0.00053 -0.00001 0.00001
|
|
28 10F-2 -0.00013 0.00030 0.00024 0.00001 0.00001
|
|
29 10F+3 -0.00036 -0.00002 0.00034 0.00000 0.00000
|
|
30 10F-3 0.00034 -0.00067 -0.00002 -0.00002 0.00000
|
|
31 2 O 1S 0.00256 -0.00067 -0.00129 0.00041 0.00005
|
|
32 2S -0.00535 0.00059 0.00392 -0.00101 -0.00012
|
|
33 3S -0.00203 0.00144 0.00124 -0.00025 -0.00003
|
|
34 4S -0.01206 0.00687 0.00909 -0.00045 -0.00010
|
|
35 5PX -0.01764 0.00398 -0.00190 0.00006 -0.00023
|
|
36 5PY 0.00883 -0.04517 0.00345 -0.00091 -0.00019
|
|
37 5PZ 0.00285 0.00187 -0.02169 -0.00007 -0.00038
|
|
38 6PX -0.02169 0.00533 -0.00268 0.00010 -0.00027
|
|
39 6PY 0.01209 -0.06079 0.00472 -0.00125 -0.00024
|
|
40 6PZ 0.00340 0.00215 -0.02641 -0.00010 -0.00046
|
|
41 7PX -0.02291 0.01028 -0.00429 0.00018 -0.00042
|
|
42 7PY 0.01028 -0.03749 0.00096 -0.00075 -0.00021
|
|
43 7PZ 0.00429 -0.00096 -0.02967 -0.00022 -0.00055
|
|
44 8D 0 -0.00018 0.00075 -0.00022 0.00002 0.00000
|
|
45 8D+1 -0.00042 -0.00021 0.00055 0.00000 0.00000
|
|
46 8D-1 -0.00031 -0.00044 0.00117 0.00001 0.00002
|
|
47 8D+2 0.00029 0.00136 -0.00024 0.00003 0.00001
|
|
48 8D-2 0.00087 0.00031 -0.00046 0.00000 0.00002
|
|
49 9D 0 -0.00064 0.00280 -0.00057 0.00006 0.00000
|
|
50 9D+1 -0.00120 0.00002 0.00101 0.00001 0.00000
|
|
51 9D-1 -0.00114 -0.00174 0.00427 0.00001 0.00005
|
|
52 9D+2 0.00060 0.00441 -0.00039 0.00009 0.00003
|
|
53 9D-2 0.00288 0.00094 -0.00184 -0.00002 0.00006
|
|
54 10F 0 0.00008 0.00003 -0.00046 0.00000 -0.00001
|
|
55 10F+1 -0.00016 0.00001 0.00027 0.00000 0.00000
|
|
56 10F-1 -0.00005 0.00064 0.00011 0.00002 0.00001
|
|
57 10F+2 0.00040 0.00007 -0.00073 -0.00001 -0.00001
|
|
58 10F-2 0.00006 0.00029 -0.00018 0.00000 0.00000
|
|
59 10F+3 -0.00070 0.00015 0.00035 0.00001 -0.00001
|
|
60 10F-3 -0.00013 0.00062 0.00001 0.00002 0.00000
|
|
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|
|
87 6D+2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
88 6D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03538
|
|
62 2S 0.05086 0.07781
|
|
63 3S 0.00831 0.01345 0.00321
|
|
64 4PX -0.00321 -0.00432 -0.00072 0.00033
|
|
65 4PY -0.00072 -0.00100 0.00001 0.00006 0.00007
|
|
66 4PZ -0.00218 -0.00305 -0.00042 0.00016 0.00004
|
|
67 5PX -0.00532 -0.00782 -0.00168 0.00055 0.00006
|
|
68 5PY -0.00073 -0.00118 0.00003 0.00004 0.00010
|
|
69 5PZ -0.00326 -0.00506 -0.00075 0.00015 0.00005
|
|
70 6D 0 -0.00007 -0.00007 -0.00004 0.00003 0.00000
|
|
71 6D+1 0.00108 0.00161 0.00027 -0.00008 -0.00002
|
|
72 6D-1 0.00016 0.00023 0.00000 -0.00001 -0.00001
|
|
73 6D+2 0.00073 0.00103 0.00022 -0.00008 0.00000
|
|
74 6D-2 0.00023 0.00032 0.00000 -0.00002 -0.00002
|
|
75 4 H 1S 0.00165 0.00332 -0.00013 0.00004 0.00015
|
|
76 2S 0.00332 0.00495 -0.00043 0.00000 0.00034
|
|
77 3S -0.00013 -0.00043 0.00039 0.00003 0.00027
|
|
78 4PX -0.00004 0.00000 -0.00003 0.00002 0.00001
|
|
79 4PY -0.00015 -0.00034 -0.00027 0.00001 -0.00004
|
|
80 4PZ -0.00027 -0.00057 -0.00007 0.00001 -0.00001
|
|
81 5PX -0.00045 -0.00101 -0.00006 0.00002 0.00010
|
|
82 5PY -0.00076 -0.00157 -0.00057 0.00003 -0.00004
|
|
83 5PZ -0.00070 -0.00127 -0.00024 0.00006 -0.00004
|
|
84 6D 0 0.00016 0.00031 0.00006 -0.00001 0.00000
|
|
85 6D+1 -0.00008 -0.00014 -0.00002 0.00001 -0.00001
|
|
86 6D-1 0.00008 0.00015 0.00007 -0.00001 0.00001
|
|
87 6D+2 0.00006 0.00012 0.00005 0.00000 0.00001
|
|
88 6D-2 -0.00006 -0.00014 -0.00009 0.00000 -0.00001
|
|
66 67 68 69 70
|
|
66 4PZ 0.00021
|
|
67 5PX 0.00020 0.00114
|
|
68 5PY 0.00005 0.00008 0.00022
|
|
69 5PZ 0.00044 0.00016 0.00012 0.00110
|
|
70 6D 0 -0.00003 0.00007 0.00001 -0.00011 0.00002
|
|
71 6D+1 -0.00009 -0.00014 -0.00003 -0.00018 0.00001
|
|
72 6D-1 -0.00001 -0.00001 -0.00002 -0.00003 0.00000
|
|
73 6D+2 -0.00003 -0.00015 0.00001 -0.00001 -0.00001
|
|
74 6D-2 -0.00001 -0.00002 -0.00004 -0.00001 0.00000
|
|
75 4 H 1S -0.00027 0.00045 0.00076 -0.00070 0.00016
|
|
76 2S -0.00057 0.00101 0.00157 -0.00127 0.00031
|
|
77 3S -0.00007 0.00006 0.00057 -0.00024 0.00006
|
|
78 4PX -0.00001 0.00002 0.00003 -0.00006 0.00001
|
|
79 4PY 0.00001 0.00010 -0.00004 0.00004 0.00000
|
|
80 4PZ 0.00001 -0.00002 -0.00009 0.00002 -0.00001
|
|
81 5PX 0.00002 0.00001 0.00018 0.00003 0.00000
|
|
82 5PY 0.00009 0.00018 0.00000 0.00029 -0.00002
|
|
83 5PZ 0.00002 -0.00003 -0.00029 -0.00006 -0.00002
|
|
84 6D 0 -0.00001 0.00000 0.00002 -0.00002 0.00000
|
|
85 6D+1 0.00000 -0.00001 -0.00005 -0.00001 0.00000
|
|
86 6D-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
|
|
87 6D+2 -0.00001 -0.00001 0.00001 -0.00005 0.00000
|
|
88 6D-2 0.00000 0.00003 -0.00001 0.00002 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00004
|
|
72 6D-1 0.00001 0.00000
|
|
73 6D+2 0.00002 0.00000 0.00002
|
|
74 6D-2 0.00001 0.00000 0.00000 0.00001
|
|
75 4 H 1S 0.00008 -0.00008 0.00006 -0.00006 0.03538
|
|
76 2S 0.00014 -0.00015 0.00012 -0.00014 0.05086
|
|
77 3S 0.00002 -0.00007 0.00005 -0.00009 0.00831
|
|
78 4PX 0.00001 -0.00001 0.00000 0.00000 0.00321
|
|
79 4PY -0.00001 0.00001 -0.00001 0.00001 0.00072
|
|
80 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00218
|
|
81 5PX -0.00001 -0.00003 0.00001 -0.00003 0.00532
|
|
82 5PY -0.00005 0.00000 -0.00001 0.00001 0.00073
|
|
83 5PZ 0.00001 0.00001 -0.00005 0.00002 -0.00326
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
85 6D+1 0.00000 0.00000 -0.00001 0.00000 -0.00108
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
87 6D+2 0.00001 0.00000 0.00000 0.00000 0.00073
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
76 77 78 79 80
|
|
76 2S 0.07781
|
|
77 3S 0.01345 0.00321
|
|
78 4PX 0.00432 0.00072 0.00033
|
|
79 4PY 0.00100 -0.00001 0.00006 0.00007
|
|
80 4PZ -0.00305 -0.00042 -0.00016 -0.00004 0.00021
|
|
81 5PX 0.00782 0.00168 0.00055 0.00006 -0.00020
|
|
82 5PY 0.00118 -0.00003 0.00004 0.00010 -0.00005
|
|
83 5PZ -0.00506 -0.00075 -0.00015 -0.00005 0.00044
|
|
84 6D 0 -0.00007 -0.00004 -0.00003 0.00000 -0.00003
|
|
85 6D+1 -0.00161 -0.00027 -0.00008 -0.00002 0.00009
|
|
86 6D-1 -0.00023 0.00000 -0.00001 -0.00001 0.00001
|
|
87 6D+2 0.00103 0.00022 0.00008 0.00000 -0.00003
|
|
88 6D-2 0.00032 0.00000 0.00002 0.00002 -0.00001
|
|
81 82 83 84 85
|
|
81 5PX 0.00114
|
|
82 5PY 0.00008 0.00022
|
|
83 5PZ -0.00016 -0.00012 0.00110
|
|
84 6D 0 -0.00007 -0.00001 -0.00011 0.00002
|
|
85 6D+1 -0.00014 -0.00003 0.00018 -0.00001 0.00004
|
|
86 6D-1 -0.00001 -0.00002 0.00003 0.00000 0.00001
|
|
87 6D+2 0.00015 -0.00001 -0.00001 -0.00001 -0.00002
|
|
88 6D-2 0.00002 0.00004 -0.00001 0.00000 -0.00001
|
|
86 87 88
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00002
|
|
88 6D-2 0.00000 0.00000 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00055
|
|
2 2S -0.12229 0.28403
|
|
3 3S 0.01030 0.07909 0.02418
|
|
4 4S -0.07821 0.20136 0.05750 0.16776
|
|
5 5PX 0.00901 -0.02182 -0.00720 -0.05634 0.11086
|
|
6 5PY -0.01105 0.02346 0.00835 0.02994 -0.00800
|
|
7 5PZ 0.00667 -0.01770 -0.00573 -0.03248 -0.01847
|
|
8 6PX 0.00776 -0.02433 -0.00827 -0.06766 0.13711
|
|
9 6PY -0.00915 0.02470 0.00946 0.03541 -0.01019
|
|
10 6PZ 0.00550 -0.01943 -0.00648 -0.03804 -0.02509
|
|
11 7PX 0.00995 -0.02574 -0.00822 -0.04927 0.09163
|
|
12 7PY -0.00921 0.02189 0.00765 0.02922 -0.01313
|
|
13 7PZ 0.00680 -0.01921 -0.00611 -0.02732 -0.03096
|
|
14 8D 0 0.00005 0.00002 0.00005 0.00039 -0.00091
|
|
15 8D+1 -0.00024 0.00051 0.00011 -0.00082 0.00185
|
|
16 8D-1 -0.00018 0.00043 0.00013 0.00027 0.00037
|
|
17 8D+2 -0.00013 0.00053 0.00019 -0.00008 0.00192
|
|
18 8D-2 -0.00025 0.00060 0.00018 0.00047 -0.00017
|
|
19 9D 0 0.00044 -0.00051 -0.00001 0.00063 -0.00253
|
|
20 9D+1 -0.00060 0.00043 0.00003 -0.00223 0.00380
|
|
21 9D-1 -0.00041 0.00095 0.00033 0.00116 0.00061
|
|
22 9D+2 -0.00021 0.00087 0.00041 0.00030 0.00401
|
|
23 9D-2 -0.00103 0.00243 0.00075 0.00296 -0.00282
|
|
24 10F 0 0.00010 -0.00012 -0.00002 0.00029 -0.00040
|
|
25 10F+1 -0.00008 0.00014 0.00003 0.00009 -0.00062
|
|
26 10F-1 -0.00020 0.00035 0.00006 0.00001 -0.00009
|
|
27 10F+2 -0.00021 0.00039 0.00010 -0.00004 0.00098
|
|
28 10F-2 -0.00015 0.00039 0.00012 0.00029 -0.00006
|
|
29 10F+3 -0.00018 0.00039 0.00011 0.00041 -0.00050
|
|
30 10F-3 -0.00031 0.00058 0.00012 0.00004 0.00033
|
|
31 2 O 1S -0.00133 0.00442 0.00158 0.01265 0.00111
|
|
32 2S 0.00442 -0.01188 -0.00494 -0.03230 -0.00167
|
|
33 3S 0.00158 -0.00494 -0.00180 -0.00973 -0.00080
|
|
34 4S 0.01265 -0.03230 -0.00973 -0.03633 -0.00512
|
|
35 5PX -0.00111 0.00167 0.00080 0.00512 -0.00910
|
|
36 5PY -0.00627 0.01626 0.00295 0.00310 0.00232
|
|
37 5PZ -0.00108 0.00297 0.00098 0.00735 0.00049
|
|
38 6PX -0.00173 0.00296 0.00127 0.00719 -0.01106
|
|
39 6PY -0.00764 0.02193 0.00398 0.00342 0.00355
|
|
40 6PZ -0.00104 0.00288 0.00098 0.00820 0.00072
|
|
41 7PX -0.00256 0.00535 0.00203 0.01206 -0.01764
|
|
42 7PY 0.00067 -0.00059 -0.00144 -0.00687 0.00398
|
|
43 7PZ -0.00129 0.00392 0.00124 0.00909 0.00190
|
|
44 8D 0 0.00041 -0.00101 -0.00025 -0.00045 -0.00006
|
|
45 8D+1 -0.00005 0.00012 0.00003 0.00010 -0.00023
|
|
46 8D-1 0.00000 -0.00006 -0.00003 -0.00024 -0.00024
|
|
47 8D+2 0.00078 -0.00193 -0.00049 -0.00116 0.00030
|
|
48 8D-2 0.00015 -0.00039 -0.00011 -0.00064 0.00114
|
|
49 9D 0 0.00068 -0.00248 -0.00059 -0.00088 -0.00022
|
|
50 9D+1 -0.00030 0.00067 0.00020 0.00069 -0.00083
|
|
51 9D-1 0.00011 -0.00022 -0.00013 -0.00092 -0.00100
|
|
52 9D+2 0.00163 -0.00536 -0.00136 -0.00315 0.00094
|
|
53 9D-2 0.00065 -0.00190 -0.00052 -0.00251 0.00394
|
|
54 10F 0 -0.00004 0.00010 0.00003 0.00017 0.00009
|
|
55 10F+1 -0.00003 0.00008 0.00002 0.00010 -0.00022
|
|
56 10F-1 0.00020 -0.00085 -0.00022 -0.00045 0.00005
|
|
57 10F+2 0.00000 -0.00001 0.00000 0.00001 0.00029
|
|
58 10F-2 0.00007 -0.00023 -0.00006 -0.00014 0.00010
|
|
59 10F+3 -0.00013 0.00032 0.00010 0.00055 -0.00087
|
|
60 10F-3 0.00021 -0.00091 -0.00023 -0.00042 -0.00003
|
|
61 3 H 1S -0.01174 0.02814 0.00735 -0.00419 0.04292
|
|
62 2S -0.00380 0.00722 0.00126 -0.03205 0.07030
|
|
63 3S 0.00022 -0.00205 -0.00053 -0.00620 0.00933
|
|
64 4PX 0.00167 -0.00449 -0.00122 -0.00123 -0.00239
|
|
65 4PY 0.00001 -0.00026 -0.00001 0.00082 -0.00133
|
|
66 4PZ 0.00111 -0.00300 -0.00082 -0.00060 -0.00416
|
|
67 5PX 0.00095 -0.00261 -0.00071 0.00137 -0.00353
|
|
68 5PY -0.00052 0.00132 0.00047 0.00247 -0.00239
|
|
69 5PZ 0.00072 -0.00221 -0.00060 0.00105 -0.00970
|
|
70 6D 0 -0.00005 0.00010 0.00003 0.00009 0.00072
|
|
71 6D+1 -0.00035 0.00062 0.00016 -0.00033 0.00187
|
|
72 6D-1 0.00002 0.00001 -0.00001 -0.00024 0.00043
|
|
73 6D+2 -0.00042 0.00075 0.00021 0.00018 0.00034
|
|
74 6D-2 0.00002 0.00001 -0.00002 -0.00033 0.00043
|
|
75 4 H 1S 0.00199 -0.00451 -0.00137 -0.00599 0.00622
|
|
76 2S -0.00019 0.00058 0.00028 0.00002 0.00994
|
|
77 3S -0.00139 0.00314 0.00114 0.00498 -0.00141
|
|
78 4PX 0.00021 -0.00044 -0.00014 -0.00060 0.00036
|
|
79 4PY -0.00005 0.00014 -0.00001 -0.00021 0.00011
|
|
80 4PZ -0.00017 0.00038 0.00013 0.00068 -0.00037
|
|
81 5PX -0.00083 0.00189 0.00060 0.00243 -0.00183
|
|
82 5PY -0.00071 0.00150 0.00036 0.00137 -0.00215
|
|
83 5PZ 0.00026 -0.00059 -0.00017 -0.00016 0.00020
|
|
84 6D 0 0.00008 -0.00011 -0.00003 -0.00020 0.00028
|
|
85 6D+1 0.00001 0.00000 0.00000 0.00001 0.00006
|
|
86 6D-1 0.00005 -0.00011 -0.00002 -0.00005 0.00004
|
|
87 6D+2 0.00008 -0.00008 -0.00001 -0.00006 0.00024
|
|
88 6D-2 -0.00007 0.00014 0.00002 0.00001 -0.00003
|
|
6 7 8 9 10
|
|
6 5PY 0.06011
|
|
7 5PZ -0.00443 0.12654
|
|
8 6PX -0.01007 -0.02405 0.16961
|
|
9 6PY 0.08033 -0.00530 -0.01290 0.10752
|
|
10 6PZ -0.00532 0.15858 -0.03253 -0.00641 0.19880
|
|
11 7PX -0.01332 -0.02961 0.11341 -0.01734 -0.03870
|
|
12 7PY 0.04851 -0.01031 -0.01633 0.06472 -0.01262
|
|
13 7PZ -0.00826 0.11798 -0.03942 -0.01044 0.14800
|
|
14 8D 0 0.00105 0.00106 -0.00113 0.00142 0.00134
|
|
15 8D+1 0.00017 0.00198 0.00228 0.00022 0.00246
|
|
16 8D-1 0.00047 -0.00043 0.00046 0.00062 -0.00055
|
|
17 8D+2 0.00194 0.00041 0.00236 0.00260 0.00049
|
|
18 8D-2 0.00058 0.00043 -0.00021 0.00076 0.00054
|
|
19 9D 0 0.00369 0.00385 -0.00318 0.00498 0.00485
|
|
20 9D+1 -0.00016 0.00451 0.00466 -0.00021 0.00560
|
|
21 9D-1 0.00193 -0.00266 0.00076 0.00257 -0.00337
|
|
22 9D+2 0.00625 0.00003 0.00493 0.00840 -0.00003
|
|
23 9D-2 0.00200 0.00073 -0.00350 0.00262 0.00098
|
|
24 10F 0 0.00002 -0.00098 -0.00049 0.00003 -0.00123
|
|
25 10F+1 0.00000 0.00117 -0.00078 0.00000 0.00147
|
|
26 10F-1 -0.00092 0.00022 -0.00010 -0.00124 0.00028
|
|
27 10F+2 0.00006 -0.00051 0.00121 0.00007 -0.00066
|
|
28 10F-2 0.00040 0.00028 -0.00008 0.00053 0.00036
|
|
29 10F+3 -0.00003 0.00027 -0.00062 -0.00005 0.00036
|
|
30 10F-3 -0.00087 -0.00004 0.00042 -0.00118 -0.00005
|
|
31 2 O 1S 0.00627 -0.00108 0.00173 0.00764 -0.00104
|
|
32 2S -0.01626 0.00297 -0.00296 -0.02193 0.00288
|
|
33 3S -0.00295 0.00098 -0.00127 -0.00398 0.00098
|
|
34 4S -0.00310 0.00735 -0.00719 -0.00342 0.00820
|
|
35 5PX 0.00232 -0.00049 -0.01106 0.00355 -0.00072
|
|
36 5PY -0.05463 -0.00050 0.00352 -0.07390 -0.00030
|
|
37 5PZ 0.00050 -0.01195 0.00076 0.00056 -0.01412
|
|
38 6PX 0.00352 -0.00076 -0.01343 0.00526 -0.00107
|
|
39 6PY -0.07390 -0.00056 0.00526 -0.09996 -0.00029
|
|
40 6PZ 0.00030 -0.01412 0.00107 0.00029 -0.01664
|
|
41 7PX 0.00883 -0.00285 -0.02169 0.01209 -0.00340
|
|
42 7PY -0.04517 -0.00187 0.00533 -0.06079 -0.00215
|
|
43 7PZ -0.00345 -0.02169 0.00268 -0.00472 -0.02641
|
|
44 8D 0 0.00091 -0.00007 -0.00010 0.00125 -0.00010
|
|
45 8D+1 -0.00019 0.00038 -0.00027 -0.00024 0.00046
|
|
46 8D-1 -0.00044 0.00126 -0.00030 -0.00059 0.00158
|
|
47 8D+2 0.00169 -0.00006 0.00033 0.00230 -0.00010
|
|
48 8D-2 0.00042 -0.00026 0.00140 0.00057 -0.00035
|
|
49 9D 0 0.00343 -0.00001 -0.00031 0.00468 -0.00002
|
|
50 9D+1 0.00009 0.00061 -0.00102 0.00013 0.00074
|
|
51 9D-1 -0.00186 0.00466 -0.00126 -0.00249 0.00588
|
|
52 9D+2 0.00554 0.00012 0.00105 0.00756 0.00009
|
|
53 9D-2 0.00125 -0.00124 0.00485 0.00174 -0.00165
|
|
54 10F 0 0.00002 -0.00059 0.00012 0.00003 -0.00075
|
|
55 10F+1 0.00003 0.00015 -0.00028 0.00003 0.00019
|
|
56 10F-1 0.00084 0.00018 0.00005 0.00116 0.00021
|
|
57 10F+2 0.00004 -0.00082 0.00036 0.00004 -0.00103
|
|
58 10F-2 0.00033 -0.00013 0.00012 0.00044 -0.00017
|
|
59 10F+3 0.00016 0.00024 -0.00108 0.00020 0.00032
|
|
60 10F-3 0.00081 0.00008 -0.00005 0.00112 0.00009
|
|
61 3 H 1S 0.00717 0.02922 0.05303 0.00906 0.03611
|
|
62 2S 0.01038 0.04375 0.08653 0.01393 0.05363
|
|
63 3S 0.00760 0.00909 0.01138 0.01030 0.01116
|
|
64 4PX -0.00080 -0.00396 -0.00296 -0.00098 -0.00495
|
|
65 4PY 0.00157 -0.00087 -0.00166 0.00211 -0.00107
|
|
66 4PZ -0.00055 0.00105 -0.00518 -0.00067 0.00136
|
|
67 5PX -0.00271 -0.00883 -0.00429 -0.00362 -0.01100
|
|
68 5PY 0.00266 -0.00072 -0.00296 0.00354 -0.00085
|
|
69 5PZ -0.00141 0.00586 -0.01206 -0.00184 0.00749
|
|
70 6D 0 0.00010 -0.00139 0.00090 0.00012 -0.00175
|
|
71 6D+1 0.00036 0.00013 0.00232 0.00047 0.00013
|
|
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85 6D+1 0.00001 -0.00005 0.00000 0.00001 0.00009
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00003 0.00002
|
|
87 6D+2 -0.00001 0.00004 0.00001 0.00006 -0.00007
|
|
88 6D-2 0.00000 -0.00001 0.00000 -0.00003 -0.00003
|
|
51 52 53 54 55
|
|
51 9D-1 0.00031
|
|
52 9D+2 -0.00021 0.00093
|
|
53 9D-2 -0.00009 0.00013 0.00030
|
|
54 10F 0 -0.00004 -0.00003 0.00001 0.00001
|
|
55 10F+1 -0.00002 0.00001 -0.00003 0.00001 0.00001
|
|
56 10F-1 -0.00003 0.00011 0.00003 0.00000 0.00000
|
|
57 10F+2 -0.00005 0.00004 -0.00001 0.00000 0.00001
|
|
58 10F-2 -0.00001 0.00005 0.00002 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00002 -0.00005 0.00000 0.00001
|
|
60 10F-3 -0.00002 0.00009 0.00003 0.00000 0.00000
|
|
61 3 H 1S 0.00067 0.00062 0.00134 -0.00012 -0.00001
|
|
62 2S 0.00074 0.00194 0.00247 -0.00015 0.00000
|
|
63 3S -0.00004 0.00093 0.00061 -0.00001 0.00001
|
|
64 4PX -0.00012 0.00000 -0.00006 0.00002 0.00000
|
|
65 4PY -0.00008 0.00016 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00006 -0.00002 -0.00015 -0.00001 0.00001
|
|
67 5PX -0.00022 -0.00022 -0.00022 0.00003 0.00001
|
|
68 5PY -0.00012 0.00029 -0.00009 0.00000 0.00003
|
|
69 5PZ 0.00029 -0.00016 -0.00043 -0.00003 0.00003
|
|
70 6D 0 -0.00006 0.00002 0.00003 0.00001 0.00000
|
|
71 6D+1 -0.00001 0.00004 0.00008 0.00000 0.00000
|
|
72 6D-1 0.00001 -0.00004 0.00001 0.00000 0.00000
|
|
73 6D+2 0.00002 0.00005 0.00001 0.00000 0.00000
|
|
74 6D-2 0.00003 -0.00005 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00006 0.00302 -0.00037 -0.00052 -0.00011
|
|
76 2S -0.00010 0.00475 -0.00085 -0.00073 -0.00011
|
|
77 3S -0.00022 0.00129 -0.00003 -0.00012 -0.00003
|
|
78 4PX 0.00003 0.00023 0.00001 -0.00005 -0.00003
|
|
79 4PY 0.00006 -0.00010 -0.00007 -0.00001 0.00000
|
|
80 4PZ 0.00006 -0.00023 0.00006 0.00002 -0.00002
|
|
81 5PX 0.00008 0.00051 -0.00004 -0.00010 -0.00006
|
|
82 5PY 0.00014 -0.00020 -0.00023 -0.00002 0.00001
|
|
83 5PZ 0.00019 -0.00051 0.00022 0.00001 -0.00009
|
|
84 6D 0 -0.00004 0.00003 -0.00001 0.00001 0.00001
|
|
85 6D+1 0.00001 -0.00012 0.00004 0.00001 -0.00001
|
|
86 6D-1 -0.00001 0.00002 0.00002 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00008 0.00002 -0.00001 -0.00001
|
|
88 6D-2 0.00002 -0.00004 -0.00003 -0.00001 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00002
|
|
57 10F+2 0.00000 0.00002
|
|
58 10F-2 0.00001 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00001
|
|
60 10F-3 0.00002 0.00000 0.00001 0.00000 0.00002
|
|
61 3 H 1S 0.00009 -0.00010 0.00002 -0.00026 -0.00001
|
|
62 2S 0.00028 -0.00010 0.00008 -0.00045 0.00013
|
|
63 3S 0.00015 -0.00004 0.00005 -0.00006 0.00013
|
|
64 4PX 0.00000 0.00002 0.00000 0.00001 0.00001
|
|
65 4PY 0.00002 0.00001 0.00001 0.00001 0.00002
|
|
66 4PZ 0.00000 -0.00001 0.00000 0.00003 0.00001
|
|
67 5PX -0.00005 0.00006 -0.00001 0.00003 -0.00004
|
|
68 5PY 0.00004 0.00002 0.00001 0.00004 0.00003
|
|
69 5PZ -0.00001 -0.00005 -0.00002 0.00008 -0.00001
|
|
70 6D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
72 6D-1 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
73 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
75 4 H 1S 0.00006 0.00038 0.00018 0.00008 -0.00010
|
|
76 2S 0.00016 0.00059 0.00024 0.00019 -0.00006
|
|
77 3S 0.00011 0.00008 0.00008 0.00005 0.00009
|
|
78 4PX 0.00000 0.00002 0.00002 0.00000 -0.00001
|
|
79 4PY -0.00003 0.00001 -0.00001 0.00000 -0.00003
|
|
80 4PZ -0.00001 -0.00005 -0.00001 -0.00002 0.00001
|
|
81 5PX 0.00002 0.00001 0.00004 0.00002 0.00002
|
|
82 5PY -0.00004 0.00000 -0.00002 0.00003 -0.00004
|
|
83 5PZ -0.00003 -0.00010 0.00000 -0.00006 0.00001
|
|
84 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
85 6D+1 -0.00001 -0.00002 0.00000 -0.00001 0.00000
|
|
86 6D-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
87 6D+2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
88 6D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.03538
|
|
62 2S 0.05086 0.07781
|
|
63 3S 0.00831 0.01345 0.00321
|
|
64 4PX -0.00321 -0.00432 -0.00072 0.00033
|
|
65 4PY -0.00072 -0.00100 0.00001 0.00006 0.00007
|
|
66 4PZ -0.00218 -0.00305 -0.00042 0.00016 0.00004
|
|
67 5PX -0.00532 -0.00782 -0.00168 0.00055 0.00006
|
|
68 5PY -0.00073 -0.00118 0.00003 0.00004 0.00010
|
|
69 5PZ -0.00326 -0.00506 -0.00075 0.00015 0.00005
|
|
70 6D 0 -0.00007 -0.00007 -0.00004 0.00003 0.00000
|
|
71 6D+1 0.00108 0.00161 0.00027 -0.00008 -0.00002
|
|
72 6D-1 0.00016 0.00023 0.00000 -0.00001 -0.00001
|
|
73 6D+2 0.00073 0.00103 0.00022 -0.00008 0.00000
|
|
74 6D-2 0.00023 0.00032 0.00000 -0.00002 -0.00002
|
|
75 4 H 1S 0.00165 0.00332 -0.00013 0.00004 0.00015
|
|
76 2S 0.00332 0.00495 -0.00043 0.00000 0.00034
|
|
77 3S -0.00013 -0.00043 0.00039 0.00003 0.00027
|
|
78 4PX -0.00004 0.00000 -0.00003 0.00002 0.00001
|
|
79 4PY -0.00015 -0.00034 -0.00027 0.00001 -0.00004
|
|
80 4PZ -0.00027 -0.00057 -0.00007 0.00001 -0.00001
|
|
81 5PX -0.00045 -0.00101 -0.00006 0.00002 0.00010
|
|
82 5PY -0.00076 -0.00157 -0.00057 0.00003 -0.00004
|
|
83 5PZ -0.00070 -0.00127 -0.00024 0.00006 -0.00004
|
|
84 6D 0 0.00016 0.00031 0.00006 -0.00001 0.00000
|
|
85 6D+1 -0.00008 -0.00014 -0.00002 0.00001 -0.00001
|
|
86 6D-1 0.00008 0.00015 0.00007 -0.00001 0.00001
|
|
87 6D+2 0.00006 0.00012 0.00005 0.00000 0.00001
|
|
88 6D-2 -0.00006 -0.00014 -0.00009 0.00000 -0.00001
|
|
66 67 68 69 70
|
|
66 4PZ 0.00021
|
|
67 5PX 0.00020 0.00114
|
|
68 5PY 0.00005 0.00008 0.00022
|
|
69 5PZ 0.00044 0.00016 0.00012 0.00110
|
|
70 6D 0 -0.00003 0.00007 0.00001 -0.00011 0.00002
|
|
71 6D+1 -0.00009 -0.00014 -0.00003 -0.00018 0.00001
|
|
72 6D-1 -0.00001 -0.00001 -0.00002 -0.00003 0.00000
|
|
73 6D+2 -0.00003 -0.00015 0.00001 -0.00001 -0.00001
|
|
74 6D-2 -0.00001 -0.00002 -0.00004 -0.00001 0.00000
|
|
75 4 H 1S -0.00027 0.00045 0.00076 -0.00070 0.00016
|
|
76 2S -0.00057 0.00101 0.00157 -0.00127 0.00031
|
|
77 3S -0.00007 0.00006 0.00057 -0.00024 0.00006
|
|
78 4PX -0.00001 0.00002 0.00003 -0.00006 0.00001
|
|
79 4PY 0.00001 0.00010 -0.00004 0.00004 0.00000
|
|
80 4PZ 0.00001 -0.00002 -0.00009 0.00002 -0.00001
|
|
81 5PX 0.00002 0.00001 0.00018 0.00003 0.00000
|
|
82 5PY 0.00009 0.00018 0.00000 0.00029 -0.00002
|
|
83 5PZ 0.00002 -0.00003 -0.00029 -0.00006 -0.00002
|
|
84 6D 0 -0.00001 0.00000 0.00002 -0.00002 0.00000
|
|
85 6D+1 0.00000 -0.00001 -0.00005 -0.00001 0.00000
|
|
86 6D-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
|
|
87 6D+2 -0.00001 -0.00001 0.00001 -0.00005 0.00000
|
|
88 6D-2 0.00000 0.00003 -0.00001 0.00002 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00004
|
|
72 6D-1 0.00001 0.00000
|
|
73 6D+2 0.00002 0.00000 0.00002
|
|
74 6D-2 0.00001 0.00000 0.00000 0.00001
|
|
75 4 H 1S 0.00008 -0.00008 0.00006 -0.00006 0.03538
|
|
76 2S 0.00014 -0.00015 0.00012 -0.00014 0.05086
|
|
77 3S 0.00002 -0.00007 0.00005 -0.00009 0.00831
|
|
78 4PX 0.00001 -0.00001 0.00000 0.00000 0.00321
|
|
79 4PY -0.00001 0.00001 -0.00001 0.00001 0.00072
|
|
80 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00218
|
|
81 5PX -0.00001 -0.00003 0.00001 -0.00003 0.00532
|
|
82 5PY -0.00005 0.00000 -0.00001 0.00001 0.00073
|
|
83 5PZ 0.00001 0.00001 -0.00005 0.00002 -0.00326
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00007
|
|
85 6D+1 0.00000 0.00000 -0.00001 0.00000 -0.00108
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
87 6D+2 0.00001 0.00000 0.00000 0.00000 0.00073
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
76 77 78 79 80
|
|
76 2S 0.07781
|
|
77 3S 0.01345 0.00321
|
|
78 4PX 0.00432 0.00072 0.00033
|
|
79 4PY 0.00100 -0.00001 0.00006 0.00007
|
|
80 4PZ -0.00305 -0.00042 -0.00016 -0.00004 0.00021
|
|
81 5PX 0.00782 0.00168 0.00055 0.00006 -0.00020
|
|
82 5PY 0.00118 -0.00003 0.00004 0.00010 -0.00005
|
|
83 5PZ -0.00506 -0.00075 -0.00015 -0.00005 0.00044
|
|
84 6D 0 -0.00007 -0.00004 -0.00003 0.00000 -0.00003
|
|
85 6D+1 -0.00161 -0.00027 -0.00008 -0.00002 0.00009
|
|
86 6D-1 -0.00023 0.00000 -0.00001 -0.00001 0.00001
|
|
87 6D+2 0.00103 0.00022 0.00008 0.00000 -0.00003
|
|
88 6D-2 0.00032 0.00000 0.00002 0.00002 -0.00001
|
|
81 82 83 84 85
|
|
81 5PX 0.00114
|
|
82 5PY 0.00008 0.00022
|
|
83 5PZ -0.00016 -0.00012 0.00110
|
|
84 6D 0 -0.00007 -0.00001 -0.00011 0.00002
|
|
85 6D+1 -0.00014 -0.00003 0.00018 -0.00001 0.00004
|
|
86 6D-1 -0.00001 -0.00002 0.00003 0.00000 0.00001
|
|
87 6D+2 0.00015 -0.00001 -0.00001 -0.00001 -0.00002
|
|
88 6D-2 0.00002 0.00004 -0.00001 0.00000 -0.00001
|
|
86 87 88
|
|
86 6D-1 0.00000
|
|
87 6D+2 0.00000 0.00002
|
|
88 6D-2 0.00000 0.00000 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00110
|
|
2 2S -0.02509 0.56806
|
|
3 3S 0.01092 0.11934 0.04835
|
|
4 4S -0.02312 0.33403 0.06018 0.33552
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.22173
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16458
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03742
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 O 1S 0.00000 0.00002 0.00000 0.00066 0.00000
|
|
32 2S 0.00002 -0.00205 -0.00023 -0.01456 0.00000
|
|
33 3S 0.00000 -0.00023 -0.00001 -0.00213 0.00000
|
|
34 4S 0.00066 -0.01456 -0.00213 -0.02984 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00084 0.00001 0.00037 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
|
39 6PY -0.00015 0.00763 0.00051 0.00168 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00166
|
|
42 7PY 0.00010 -0.00054 -0.00077 -0.00787 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00003 0.00000 0.00001 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00011 0.00000 0.00006 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00002 0.00063 0.00009 0.00016 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.00009 0.00236 0.00035 0.00101 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00008 0.00001 0.00001 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
60 10F-3 0.00000 0.00011 0.00001 0.00002 0.00000
|
|
61 3 H 1S -0.00027 0.01215 0.00121 -0.00261 0.00688
|
|
62 2S -0.00049 0.00638 0.00063 -0.03974 0.01429
|
|
63 3S 0.00002 -0.00172 -0.00024 -0.00857 0.00058
|
|
64 4PX -0.00008 0.00210 0.00035 0.00038 0.00061
|
|
65 4PY 0.00000 0.00003 0.00000 -0.00006 0.00010
|
|
66 4PZ -0.00004 0.00094 0.00016 0.00012 0.00095
|
|
67 5PX -0.00020 0.00256 0.00051 -0.00113 0.00042
|
|
68 5PY 0.00002 -0.00029 -0.00007 -0.00045 0.00019
|
|
69 5PZ -0.00010 0.00145 0.00029 -0.00058 0.00232
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
71 6D+1 -0.00006 0.00028 0.00008 -0.00005 0.00079
|
|
72 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00006
|
|
73 6D+2 -0.00005 0.00024 0.00008 0.00002 0.00005
|
|
74 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00006
|
|
75 4 H 1S 0.00000 -0.00003 0.00000 -0.00058 0.00000
|
|
76 2S 0.00000 0.00007 0.00001 0.00001 -0.00014
|
|
77 3S -0.00006 0.00116 0.00021 0.00354 0.00004
|
|
78 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
81 5PX -0.00001 0.00019 0.00002 0.00051 0.00001
|
|
82 5PY -0.00001 0.00032 0.00003 0.00059 0.00007
|
|
83 5PZ 0.00000 0.00004 0.00000 0.00002 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 5PY 0.12022
|
|
7 5PZ 0.00000 0.25308
|
|
8 6PX 0.00000 0.00000 0.33921
|
|
9 6PY 0.09642 0.00000 0.00000 0.21504
|
|
10 6PZ 0.00000 0.19036 0.00000 0.00000 0.39761
|
|
11 7PX 0.00000 0.00000 0.14753 0.00000 0.00000
|
|
12 7PY 0.01981 0.00000 0.00000 0.08419 0.00000
|
|
13 7PZ 0.00000 0.04818 0.00000 0.00000 0.19253
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.00001 0.00156 -0.00009 0.00010 0.00001
|
|
76 2S 0.00001 0.00130 -0.00011 0.00002 0.00000
|
|
77 3S 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
78 4PX -0.00001 -0.00001 0.00000 0.00000 0.00001
|
|
79 4PY 0.00002 -0.00003 0.00004 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00009 -0.00001 0.00000 0.00001
|
|
81 5PX -0.00001 -0.00018 0.00000 -0.00001 0.00001
|
|
82 5PY 0.00006 -0.00005 0.00016 0.00000 0.00000
|
|
83 5PZ -0.00002 0.00013 -0.00003 0.00000 0.00002
|
|
84 6D 0 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
85 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
87 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 10F-1 0.00004
|
|
57 10F+2 0.00000 0.00003
|
|
58 10F-2 0.00000 0.00000 0.00001
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00002
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00012 0.00003 -0.00001 0.00001
|
|
76 2S 0.00000 0.00003 0.00001 -0.00001 0.00000
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
80 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 3 H 1S 0.07076
|
|
62 2S 0.07184 0.15562
|
|
63 3S 0.00620 0.02121 0.00642
|
|
64 4PX 0.00000 0.00000 0.00000 0.00067
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00067 0.00000
|
|
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
76 2S 0.00002 0.00035 -0.00014 0.00000 0.00000
|
|
77 3S -0.00001 -0.00014 0.00028 0.00000 -0.00001
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 -0.00009 -0.00001 0.00000 0.00000
|
|
82 5PY -0.00001 -0.00016 -0.00014 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00043
|
|
67 5PX 0.00000 0.00228
|
|
68 5PY 0.00000 0.00000 0.00044
|
|
69 5PZ 0.00054 0.00000 0.00000 0.00219
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
76 2S 0.00000 -0.00009 -0.00016 0.00000 0.00000
|
|
77 3S 0.00000 -0.00001 -0.00014 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
82 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00008
|
|
72 6D-1 0.00000 0.00001
|
|
73 6D+2 0.00000 0.00000 0.00004
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00001
|
|
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07076
|
|
76 2S 0.00000 0.00000 0.00000 0.00000 0.07184
|
|
77 3S 0.00000 0.00000 0.00000 0.00000 0.00620
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.15562
|
|
77 3S 0.02121 0.00642
|
|
78 4PX 0.00000 0.00000 0.00067
|
|
79 4PY 0.00000 0.00000 0.00000 0.00013
|
|
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00043
|
|
81 5PX 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
82 5PY 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00228
|
|
82 5PY 0.00000 0.00044
|
|
83 5PZ 0.00000 0.00000 0.00219
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00004
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00001
|
|
87 6D+2 0.00000 0.00004
|
|
88 6D-2 0.00000 0.00000 0.00001
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96299 0.98150 0.98150 0.00000
|
|
2 2S 1.01665 0.50833 0.50833 0.00000
|
|
3 3S 0.23989 0.11995 0.11995 0.00000
|
|
4 4S 0.60753 0.30376 0.30376 0.00000
|
|
5 5PX 0.44956 0.22478 0.22478 0.00000
|
|
6 5PY 0.25978 0.12989 0.12989 0.00000
|
|
7 5PZ 0.50324 0.25162 0.25162 0.00000
|
|
8 6PX 0.75035 0.37518 0.37518 0.00000
|
|
9 6PY 0.51954 0.25977 0.25977 0.00000
|
|
10 6PZ 0.82381 0.41191 0.41191 0.00000
|
|
11 7PX 0.38956 0.19478 0.19478 0.00000
|
|
12 7PY 0.22932 0.11466 0.11466 0.00000
|
|
13 7PZ 0.46899 0.23449 0.23449 0.00000
|
|
14 8D 0 0.00040 0.00020 0.00020 0.00000
|
|
15 8D+1 0.00096 0.00048 0.00048 0.00000
|
|
16 8D-1 0.00032 0.00016 0.00016 0.00000
|
|
17 8D+2 0.00155 0.00077 0.00077 0.00000
|
|
18 8D-2 0.00031 0.00016 0.00016 0.00000
|
|
19 9D 0 0.00431 0.00215 0.00215 0.00000
|
|
20 9D+1 0.00542 0.00271 0.00271 0.00000
|
|
21 9D-1 0.00567 0.00283 0.00283 0.00000
|
|
22 9D+2 0.01463 0.00732 0.00732 0.00000
|
|
23 9D-2 0.00482 0.00241 0.00241 0.00000
|
|
24 10F 0 0.00027 0.00013 0.00013 0.00000
|
|
25 10F+1 0.00011 0.00006 0.00006 0.00000
|
|
26 10F-1 0.00037 0.00019 0.00019 0.00000
|
|
27 10F+2 0.00039 0.00020 0.00020 0.00000
|
|
28 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
29 10F+3 0.00027 0.00013 0.00013 0.00000
|
|
30 10F-3 0.00048 0.00024 0.00024 0.00000
|
|
31 2 O 1S 1.96299 0.98150 0.98150 0.00000
|
|
32 2S 1.01665 0.50833 0.50833 0.00000
|
|
33 3S 0.23989 0.11995 0.11995 0.00000
|
|
34 4S 0.60753 0.30376 0.30376 0.00000
|
|
35 5PX 0.44956 0.22478 0.22478 0.00000
|
|
36 5PY 0.25978 0.12989 0.12989 0.00000
|
|
37 5PZ 0.50324 0.25162 0.25162 0.00000
|
|
38 6PX 0.75035 0.37518 0.37518 0.00000
|
|
39 6PY 0.51954 0.25977 0.25977 0.00000
|
|
40 6PZ 0.82381 0.41191 0.41191 0.00000
|
|
41 7PX 0.38956 0.19478 0.19478 0.00000
|
|
42 7PY 0.22932 0.11466 0.11466 0.00000
|
|
43 7PZ 0.46899 0.23449 0.23449 0.00000
|
|
44 8D 0 0.00040 0.00020 0.00020 0.00000
|
|
45 8D+1 0.00096 0.00048 0.00048 0.00000
|
|
46 8D-1 0.00032 0.00016 0.00016 0.00000
|
|
47 8D+2 0.00155 0.00077 0.00077 0.00000
|
|
48 8D-2 0.00031 0.00016 0.00016 0.00000
|
|
49 9D 0 0.00431 0.00215 0.00215 0.00000
|
|
50 9D+1 0.00542 0.00271 0.00271 0.00000
|
|
51 9D-1 0.00567 0.00283 0.00283 0.00000
|
|
52 9D+2 0.01463 0.00732 0.00732 0.00000
|
|
53 9D-2 0.00482 0.00241 0.00241 0.00000
|
|
54 10F 0 0.00027 0.00013 0.00013 0.00000
|
|
55 10F+1 0.00011 0.00006 0.00006 0.00000
|
|
56 10F-1 0.00037 0.00019 0.00019 0.00000
|
|
57 10F+2 0.00039 0.00020 0.00020 0.00000
|
|
58 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
59 10F+3 0.00027 0.00013 0.00013 0.00000
|
|
60 10F-3 0.00048 0.00024 0.00024 0.00000
|
|
61 3 H 1S 0.25159 0.12580 0.12580 0.00000
|
|
62 2S 0.37504 0.18752 0.18752 0.00000
|
|
63 3S 0.03203 0.01602 0.01602 0.00000
|
|
64 4PX 0.01024 0.00512 0.00512 0.00000
|
|
65 4PY 0.00247 0.00124 0.00124 0.00000
|
|
66 4PZ 0.00702 0.00351 0.00351 0.00000
|
|
67 5PX 0.01630 0.00815 0.00815 0.00000
|
|
68 5PY 0.01093 0.00547 0.00547 0.00000
|
|
69 5PZ 0.02565 0.01282 0.01282 0.00000
|
|
70 6D 0 0.00202 0.00101 0.00101 0.00000
|
|
71 6D+1 0.00200 0.00100 0.00100 0.00000
|
|
72 6D-1 0.00050 0.00025 0.00025 0.00000
|
|
73 6D+2 0.00166 0.00083 0.00083 0.00000
|
|
74 6D-2 0.00098 0.00049 0.00049 0.00000
|
|
75 4 H 1S 0.25159 0.12580 0.12580 0.00000
|
|
76 2S 0.37504 0.18752 0.18752 0.00000
|
|
77 3S 0.03203 0.01602 0.01602 0.00000
|
|
78 4PX 0.01024 0.00512 0.00512 0.00000
|
|
79 4PY 0.00247 0.00124 0.00124 0.00000
|
|
80 4PZ 0.00702 0.00351 0.00351 0.00000
|
|
81 5PX 0.01630 0.00815 0.00815 0.00000
|
|
82 5PY 0.01093 0.00547 0.00547 0.00000
|
|
83 5PZ 0.02565 0.01282 0.01282 0.00000
|
|
84 6D 0 0.00202 0.00101 0.00101 0.00000
|
|
85 6D+1 0.00200 0.00100 0.00100 0.00000
|
|
86 6D-1 0.00050 0.00025 0.00025 0.00000
|
|
87 6D+2 0.00166 0.00083 0.00083 0.00000
|
|
88 6D-2 0.00098 0.00049 0.00049 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 7.888337 0.074493 0.325998 -0.027283
|
|
2 O 0.074493 7.888337 -0.027283 0.325998
|
|
3 H 0.325998 -0.027283 0.440324 -0.000584
|
|
4 H -0.027283 0.325998 -0.000584 0.440324
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.261545 0.000000
|
|
2 O -0.261545 0.000000
|
|
3 H 0.261545 0.000000
|
|
4 H 0.261545 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 0.000000
|
|
2 O 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 65.6708
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.9244 Tot= 1.9244
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.3492 YY= -11.2504 ZZ= -11.4220
|
|
XY= 3.0315 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3247 YY= -0.5766 ZZ= -0.7482
|
|
XY= 3.0315 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1957 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.5875 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 2.0470 XYZ= 1.7539
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.3898 YYYY= -43.8930 ZZZZ= -10.0164 XXXY= 0.4419
|
|
XXXZ= 0.0000 YYYX= 1.1998 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -7.9650 XXZZ= -2.8427 YYZZ= -9.4360
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1583
|
|
N-N= 3.690322761405D+01 E-N=-4.321748845664D+02 KE= 1.506124857152D+02
|
|
Symmetry A KE= 7.705056662571D+01
|
|
Symmetry B KE= 7.356191908946D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.626156 29.202150
|
|
2 O -20.625870 29.201525
|
|
3 O -1.473586 2.573429
|
|
4 O -1.209681 2.911579
|
|
5 O -0.711294 1.973926
|
|
6 O -0.707047 2.073451
|
|
7 O -0.606941 2.267321
|
|
8 O -0.514213 2.508457
|
|
9 O -0.483335 2.594405
|
|
10 V 0.147571 0.610838
|
|
11 V 0.157326 0.875549
|
|
12 V 0.283056 2.633899
|
|
13 V 0.557828 1.278954
|
|
14 V 0.579088 1.480761
|
|
15 V 0.666855 1.299535
|
|
16 V 0.675844 1.711075
|
|
17 V 0.757219 1.845629
|
|
18 V 0.785264 1.715563
|
|
19 V 0.831462 1.958464
|
|
20 V 0.851929 1.471810
|
|
21 V 0.863650 1.335820
|
|
22 V 0.877570 1.347384
|
|
23 V 0.999474 1.329291
|
|
24 V 1.005298 1.465169
|
|
25 V 1.285077 2.177610
|
|
26 V 1.318358 2.492637
|
|
27 V 1.522502 2.631694
|
|
28 V 1.617496 3.049706
|
|
29 V 1.681896 2.323263
|
|
30 V 1.767667 2.466298
|
|
31 V 1.988405 2.608842
|
|
32 V 2.068780 3.131986
|
|
33 V 2.079582 2.656146
|
|
34 V 2.144498 2.803775
|
|
35 V 2.195185 2.935316
|
|
36 V 2.358239 3.006786
|
|
37 V 2.418211 3.133166
|
|
38 V 2.540708 3.834682
|
|
39 V 2.849029 4.403901
|
|
40 V 2.951003 4.275348
|
|
41 V 3.454866 3.951798
|
|
42 V 3.495468 3.897823
|
|
43 V 3.574500 4.131402
|
|
44 V 3.584345 4.085657
|
|
45 V 3.724836 5.450253
|
|
46 V 3.808687 5.732563
|
|
47 V 3.855275 7.773855
|
|
48 V 3.901257 4.778542
|
|
49 V 4.004649 5.856903
|
|
50 V 4.024665 5.727117
|
|
51 V 4.045081 6.689327
|
|
52 V 4.119040 6.379612
|
|
53 V 4.196229 5.943703
|
|
54 V 4.239642 4.946817
|
|
55 V 4.372928 5.674740
|
|
56 V 4.465647 6.768342
|
|
57 V 4.507800 6.167766
|
|
58 V 4.732349 7.748879
|
|
59 V 4.830009 7.674776
|
|
60 V 4.881136 7.623884
|
|
61 V 5.182680 7.642148
|
|
62 V 5.256023 7.322353
|
|
63 V 5.389171 6.672931
|
|
64 V 5.458145 6.829461
|
|
65 V 5.570275 6.959743
|
|
66 V 5.709699 6.644400
|
|
67 V 5.979890 7.013014
|
|
68 V 6.305231 8.013482
|
|
69 V 6.305398 7.896615
|
|
70 V 6.582979 8.823300
|
|
71 V 6.778076 9.127800
|
|
72 V 6.826382 9.354768
|
|
73 V 6.848535 9.337872
|
|
74 V 6.867360 10.642588
|
|
75 V 6.893479 9.062141
|
|
76 V 7.064540 8.440918
|
|
77 V 7.065947 8.630191
|
|
78 V 7.102178 9.372380
|
|
79 V 7.141271 9.138544
|
|
80 V 7.204576 10.261959
|
|
81 V 7.270271 9.592837
|
|
82 V 7.391281 10.439219
|
|
83 V 7.544749 9.618558
|
|
84 V 7.587663 9.829565
|
|
85 V 8.003173 10.726899
|
|
86 V 8.126519 10.727257
|
|
87 V 11.113319 27.046915
|
|
88 V 11.651803 29.642449
|
|
Total kinetic energy from orbitals= 1.506124857152D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 02:46:19 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2O2\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0.
|
|
9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\\
|
|
Version=ES64L-G09RevD.01\State=1-A\HF=-150.8360943\MP2=-151.3326938\MP
|
|
3=-151.3357668\PUHF=-150.8360943\PMP2-0=-151.3326938\MP4SDQ=-151.34114
|
|
53\CCSD=-151.3401223\CCSD(T)=-151.3585087\RMSD=6.869e-09\PG=C02 [X(H2O
|
|
2)]\\@
|
|
|
|
|
|
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
|
|
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
|
|
Job cpu time: 0 days 0 hours 2 minutes 8.6 seconds.
|
|
File lengths (MBytes): RWF= 181 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 02:46:19 2019.
|