5159 lines
338 KiB
Plaintext
5159 lines
338 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2CO.inp
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Output=H2CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192316.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192317.
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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 02:04:17 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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C 1 RCO
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H 2 RH 1 THETA
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H 2 RH 1 THETA 3 180. 0
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Variables:
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RCO 1.19996
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THETA 122.47953
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RH 1.11087
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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 12 1 1
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AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 02:04:17 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 6 0 0.000000 0.000000 1.199960
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3 1 0 0.937109 0.000000 1.796494
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4 1 0 -0.937109 0.000000 1.796494
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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 C 1.199960 0.000000
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3 H 2.026219 1.110868 0.000000
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4 H 2.026219 1.110868 1.874219 0.000000
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Stoichiometry CH2O
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Framework group C2V[C2(CO),SGV(H2)]
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Deg. of freedom 3
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 0.000000 0.674547
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2 6 0 0.000000 0.000000 -0.525413
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3 1 0 0.000000 0.937109 -1.121947
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4 1 0 0.000000 -0.937109 -1.121947
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
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Leave Link 202 at Wed Mar 27 02:04:18 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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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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 0.000000000000 1.274708188799
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0.1428000000D+01 0.1000000000D+01
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Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -0.992886712345
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -0.992886712345
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -0.992886712345
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -0.992886712345
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -0.992886712345
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -0.992886712345
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -0.992886712345
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -0.992886712345
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -0.992886712345
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -0.992886712345
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0.7610000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.770880095692 -2.120172618162
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.770880095692 -2.120172618162
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.770880095692 -2.120172618162
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.770880095692 -2.120172618162
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.770880095692 -2.120172618162
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.770880095692 -2.120172618162
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.770880095692 -2.120172618162
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.770880095692 -2.120172618162
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.770880095692 -2.120172618162
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.770880095692 -2.120172618162
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.770880095692 -2.120172618162
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.770880095692 -2.120172618162
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0.1057000000D+01 0.1000000000D+01
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There are 43 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 36 symmetry adapted basis functions of A1 symmetry.
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There are 10 symmetry adapted basis functions of A2 symmetry.
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There are 18 symmetry adapted basis functions of B1 symmetry.
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There are 24 symmetry adapted basis functions of B2 symmetry.
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88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 31.3451521897 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= 3 SFac= 1.78D+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 02:04:18 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= 3.05D-03 NBF= 36 10 18 24
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NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 18 24
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Leave Link 302 at Wed Mar 27 02:04:18 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 02:04:18 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= -113.994160553289
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
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Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1)
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(A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1)
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(A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1)
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(A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1)
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(A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1)
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(A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (B1) (A1)
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(B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
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(A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Wed Mar 27 02:04:19 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=9709158.
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IVT= 50074 IEndB= 50074 NGot= 33554432 MDV= 29563371
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LenX= 29563371 LenY= 29552930
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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:
|
|
E= -113.835662672608
|
|
DIIS: error= 4.82D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.835662672608 IErMin= 1 ErrMin= 4.82D-02
|
|
ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
|
|
IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.513 Goal= None Shift= 0.000
|
|
GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.73D-03 MaxDP=3.97D-02 OVMax= 1.12D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -113.892453761433 Delta-E= -0.056791088825 Rises=F Damp=F
|
|
DIIS: error= 2.31D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.892453761433 IErMin= 2 ErrMin= 2.31D-02
|
|
ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.99D-01
|
|
IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01
|
|
Coeff-Com: 0.205D+00 0.795D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.157D+00 0.843D+00
|
|
Gap= 0.590 Goal= None Shift= 0.000
|
|
RMSDP=1.51D-03 MaxDP=2.28D-02 DE=-5.68D-02 OVMax= 6.40D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -113.907010420320 Delta-E= -0.014556658888 Rises=F Damp=F
|
|
DIIS: error= 1.12D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.907010420320 IErMin= 3 ErrMin= 1.12D-02
|
|
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 3.04D-02
|
|
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
|
|
Coeff-Com: -0.247D-01 0.314D+00 0.711D+00
|
|
Coeff-En: 0.000D+00 0.858D-01 0.914D+00
|
|
Coeff: -0.220D-01 0.288D+00 0.734D+00
|
|
Gap= 0.558 Goal= None Shift= 0.000
|
|
RMSDP=4.15D-04 MaxDP=8.51D-03 DE=-1.46D-02 OVMax= 2.88D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -113.911662728408 Delta-E= -0.004652308088 Rises=F Damp=F
|
|
DIIS: error= 2.04D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.911662728408 IErMin= 4 ErrMin= 2.04D-03
|
|
ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.48D-03
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02
|
|
Coeff-Com: -0.918D-02 0.403D-01 0.187D+00 0.782D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.899D-02 0.395D-01 0.183D+00 0.786D+00
|
|
Gap= 0.559 Goal= None Shift= 0.000
|
|
RMSDP=8.11D-05 MaxDP=1.31D-03 DE=-4.65D-03 OVMax= 3.51D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -113.911784983642 Delta-E= -0.000122255234 Rises=F Damp=F
|
|
DIIS: error= 4.88D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.911784983642 IErMin= 5 ErrMin= 4.88D-04
|
|
ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 1.52D-04
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03
|
|
Coeff-Com: 0.274D-02-0.257D-01-0.763D-01-0.136D+00 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.273D-02-0.256D-01-0.759D-01-0.135D+00 0.123D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=4.20D-05 MaxDP=7.21D-04 DE=-1.22D-04 OVMax= 1.80D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -113.911795349744 Delta-E= -0.000010366101 Rises=F Damp=F
|
|
DIIS: error= 1.09D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.911795349744 IErMin= 6 ErrMin= 1.09D-04
|
|
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 4.29D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
|
|
Coeff-Com: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.340D+00 0.134D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.339D+00 0.134D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=1.45D-05 MaxDP=2.50D-04 DE=-1.04D-05 OVMax= 7.20D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -113.911796792426 Delta-E= -0.000001442682 Rises=F Damp=F
|
|
DIIS: error= 4.20D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.911796792426 IErMin= 7 ErrMin= 4.20D-05
|
|
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 5.33D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00
|
|
Coeff-Com: 0.159D+01
|
|
Coeff: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00
|
|
Coeff: 0.159D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=6.00D-06 MaxDP=8.98D-05 DE=-1.44D-06 OVMax= 3.81D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -113.911797001366 Delta-E= -0.000000208940 Rises=F Damp=F
|
|
DIIS: error= 8.41D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.911797001366 IErMin= 8 ErrMin= 8.41D-06
|
|
ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 6.64D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00
|
|
Coeff-Com: -0.531D+00 0.139D+01
|
|
Coeff: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00
|
|
Coeff: -0.531D+00 0.139D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=8.50D-07 MaxDP=1.12D-05 DE=-2.09D-07 OVMax= 5.23D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -113.911797006397 Delta-E= -0.000000005031 Rises=F Damp=F
|
|
DIIS: error= 1.44D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.911797006397 IErMin= 9 ErrMin= 1.44D-06
|
|
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 2.07D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02
|
|
Coeff-Com: 0.668D-01-0.357D+00 0.130D+01
|
|
Coeff: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02
|
|
Coeff: 0.668D-01-0.357D+00 0.130D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=9.43D-08 MaxDP=2.31D-06 DE=-5.03D-09 OVMax= 6.51D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -113.911797006515 Delta-E= -0.000000000118 Rises=F Damp=F
|
|
DIIS: error= 1.97D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.911797006515 IErMin=10 ErrMin= 1.97D-07
|
|
ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.93D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02
|
|
Coeff-Com: -0.219D-02 0.464D-01-0.297D+00 0.125D+01
|
|
Coeff: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02
|
|
Coeff: -0.219D-02 0.464D-01-0.297D+00 0.125D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=3.73D-08 MaxDP=7.47D-07 DE=-1.18D-10 OVMax= 9.78D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.911797006517 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 3.06D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -113.911797006517 IErMin=11 ErrMin= 3.06D-08
|
|
ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.44D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03
|
|
Coeff-Com: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01
|
|
Coeff: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03
|
|
Coeff: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01
|
|
Gap= 0.560 Goal= None Shift= 0.000
|
|
RMSDP=3.92D-09 MaxDP=5.58D-08 DE=-1.85D-12 OVMax= 1.20D-07
|
|
|
|
SCF Done: E(ROHF) = -113.911797007 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.39D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.137257771394D+02 PE=-3.312148226142D+02 EE= 7.223209627860D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 02:04:22 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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 2.01D-04
|
|
Largest core mixing into a valence orbital is 2.80D-05
|
|
Largest valence mixing into a core orbital is 2.01D-04
|
|
Largest core mixing into a valence orbital is 2.80D-05
|
|
Range of M.O.s used for correlation: 3 88
|
|
NBasis= 88 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 86 NOA= 6 NOB= 6 NVA= 80 NVB= 80
|
|
Singles contribution to E2= -0.9153574300D-15
|
|
Leave Link 801 at Wed Mar 27 02:04:23 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= 6 LenV= 33161233
|
|
LASXX= 462403 LTotXX= 462403 LenRXX= 947067
|
|
LTotAB= 484664 MaxLAS= 2056260 LenRXY= 0
|
|
NonZer= 1409470 LenScr= 2621440 LnRSAI= 2056260
|
|
LnScr1= 3604480 LExtra= 0 Total= 9229247
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(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= 6 LenV= 33161233
|
|
LASXX= 462403 LTotXX= 462403 LenRXX= 880666
|
|
LTotAB= 418263 MaxLAS= 2056260 LenRXY= 0
|
|
NonZer= 1343069 LenScr= 2621440 LnRSAI= 2056260
|
|
LnScr1= 3604480 LExtra= 0 Total= 9162846
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.1336743369D-01 E2= -0.4731858482D-01
|
|
alpha-beta T2 = 0.8304173368D-01 E2= -0.3004955273D+00
|
|
beta-beta T2 = 0.1336743369D-01 E2= -0.4731858482D-01
|
|
ANorm= 0.1053459350D+01
|
|
E2 = -0.3951326969D+00 EUMP2 = -0.11430692970346D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11391179701D+03 E(PMP2)= -0.11430692970D+03
|
|
Leave Link 804 at Wed Mar 27 02:04:27 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=9646782.
|
|
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= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= 0.13188939D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 7.7888712D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3869552829
|
|
E3= -0.48387141D-02 EROMP3= -0.11431176842D+03
|
|
E4(SDQ)= -0.68153216D-02 ROMP4(SDQ)= -0.11431858374D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.38678247 E(Corr)= -114.29857948
|
|
NORM(A)= 0.10505441D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.0903695D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3880611726
|
|
DE(Corr)= -0.39128776 E(CORR)= -114.30308477 Delta=-4.51D-03
|
|
NORM(A)= 0.10509061D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.1832152D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3950101825
|
|
DE(Corr)= -0.39428756 E(CORR)= -114.30608456 Delta=-3.00D-03
|
|
NORM(A)= 0.10540044D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.2857479D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4064675654
|
|
DE(Corr)= -0.39732161 E(CORR)= -114.30911861 Delta=-3.03D-03
|
|
NORM(A)= 0.10631579D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.8964721D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4043089751
|
|
DE(Corr)= -0.40637621 E(CORR)= -114.31817321 Delta=-9.05D-03
|
|
NORM(A)= 0.10613985D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.4330828D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4053755308
|
|
DE(Corr)= -0.40451682 E(CORR)= -114.31631382 Delta= 1.86D-03
|
|
NORM(A)= 0.10625319D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.5314209D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4053626108
|
|
DE(Corr)= -0.40536798 E(CORR)= -114.31716498 Delta=-8.51D-04
|
|
NORM(A)= 0.10625507D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 6.8752264D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4053663272
|
|
DE(Corr)= -0.40536968 E(CORR)= -114.31716669 Delta=-1.71D-06
|
|
NORM(A)= 0.10625497D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.3853632D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4053652050
|
|
DE(Corr)= -0.40536361 E(CORR)= -114.31716062 Delta= 6.07D-06
|
|
NORM(A)= 0.10625502D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 8.0679571D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4053649444
|
|
DE(Corr)= -0.40536474 E(CORR)= -114.31716174 Delta=-1.12D-06
|
|
NORM(A)= 0.10625506D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.9527855D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4053650688
|
|
DE(Corr)= -0.40536488 E(CORR)= -114.31716188 Delta=-1.41D-07
|
|
NORM(A)= 0.10625507D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 8.8155023D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4053651132
|
|
DE(Corr)= -0.40536507 E(CORR)= -114.31716207 Delta=-1.90D-07
|
|
NORM(A)= 0.10625508D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.3624174D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4053650994
|
|
DE(Corr)= -0.40536509 E(CORR)= -114.31716210 Delta=-2.30D-08
|
|
NORM(A)= 0.10625509D+01
|
|
CI/CC converged in 13 iterations to DelEn=-2.30D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 7 7 9 9 -0.107808D+00
|
|
Largest amplitude= 1.08D-01
|
|
Time for triples= 111.20 seconds.
|
|
T4(CCSD)= -0.17549447D-01
|
|
T5(CCSD)= 0.10373951D-02
|
|
CCSD(T)= -0.11433367415D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 127.2
|
|
(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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
|
|
Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1)
|
|
(A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1)
|
|
(A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1)
|
|
(B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1)
|
|
(A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1)
|
|
(A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2)
|
|
(A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1)
|
|
(B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066
|
|
Alpha occ. eigenvalues -- -0.65283 -0.53805 -0.43992
|
|
Alpha virt. eigenvalues -- 0.12037 0.14673 0.20718 0.26896 0.44002
|
|
Alpha virt. eigenvalues -- 0.44392 0.45680 0.58709 0.61775 0.68437
|
|
Alpha virt. eigenvalues -- 0.70541 0.74441 0.86487 0.89366 0.94379
|
|
Alpha virt. eigenvalues -- 1.01856 1.07030 1.17451 1.20129 1.22132
|
|
Alpha virt. eigenvalues -- 1.33512 1.34046 1.46715 1.64489 1.78421
|
|
Alpha virt. eigenvalues -- 1.95001 2.00985 2.17428 2.30533 2.31098
|
|
Alpha virt. eigenvalues -- 2.34516 2.49298 2.63317 2.84666 2.87574
|
|
Alpha virt. eigenvalues -- 2.93064 3.01524 3.11700 3.17060 3.21416
|
|
Alpha virt. eigenvalues -- 3.27098 3.42556 3.46245 3.50556 3.60247
|
|
Alpha virt. eigenvalues -- 3.60905 3.62476 3.69586 3.90026 4.02097
|
|
Alpha virt. eigenvalues -- 4.13420 4.17189 4.19996 4.24581 4.42872
|
|
Alpha virt. eigenvalues -- 4.51735 4.76767 4.76832 4.89550 5.01957
|
|
Alpha virt. eigenvalues -- 5.04211 5.04629 5.34635 5.39878 5.59650
|
|
Alpha virt. eigenvalues -- 5.66385 5.66941 6.05662 6.12804 6.28580
|
|
Alpha virt. eigenvalues -- 6.63171 6.63282 6.85807 6.89109 7.28940
|
|
Alpha virt. eigenvalues -- 7.40767 7.52362 7.53081 10.99770 13.50511
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066
|
|
1 1 O 1S 0.97674 -0.00049 -0.18811 0.08251 0.00000
|
|
2 2S -0.00916 -0.00022 0.45110 -0.21205 0.00000
|
|
3 3S 0.04352 0.00023 0.12138 -0.06130 0.00000
|
|
4 4S 0.00193 -0.00023 0.22633 -0.19262 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.19468
|
|
7 5PZ -0.00194 -0.00040 -0.07761 -0.08598 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.24832
|
|
10 6PZ 0.00215 0.00034 -0.09840 -0.10025 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.14542
|
|
13 7PZ -0.00003 -0.00019 -0.01382 -0.05484 0.00000
|
|
14 8D 0 0.00017 -0.00002 0.00828 0.00292 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 -0.00785
|
|
17 8D+2 -0.00012 0.00003 -0.00031 0.00008 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00068 -0.00027 0.01762 0.00464 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 -0.01878
|
|
22 9D+2 -0.00016 -0.00005 0.00028 0.00226 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00011 -0.00002 -0.00487 -0.00074 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 0.00500
|
|
27 10F+2 -0.00001 0.00004 -0.00041 -0.00032 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 0.00116
|
|
31 2 C 1S 0.00007 0.97883 -0.10463 -0.15097 0.00000
|
|
32 2S 0.00100 -0.00761 0.23558 0.38379 0.00000
|
|
33 3S 0.00011 0.04087 0.05210 0.08823 0.00000
|
|
34 4S -0.00103 0.00309 0.06248 0.15204 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.21933
|
|
37 5PZ 0.00023 0.00013 0.10254 -0.09763 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.27194
|
|
40 6PZ 0.00258 0.00096 0.07836 -0.11578 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.08236
|
|
43 7PZ -0.00030 -0.00035 0.00441 -0.05089 0.00000
|
|
44 8D 0 0.00048 0.00070 0.01974 -0.00114 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 -0.00153
|
|
47 8D+2 0.00001 -0.00047 -0.00273 -0.01179 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00115 0.00032 0.01789 -0.00281 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 -0.00612
|
|
52 9D+2 0.00063 0.00006 -0.00737 -0.01043 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00007 0.00073 0.00941 0.00373 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00761
|
|
57 10F+2 -0.00013 0.00046 0.00562 0.00459 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00038
|
|
61 3 H 1S 0.00008 0.00008 0.01406 0.10433 0.10497
|
|
62 2S 0.00091 0.00046 -0.00867 0.14249 0.15815
|
|
63 3S 0.00002 -0.00064 -0.00390 0.01976 0.05132
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY -0.00008 0.00024 0.00054 -0.00982 -0.00706
|
|
66 4PZ 0.00001 -0.00019 0.00034 0.00449 0.00794
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY -0.00012 -0.00012 0.01004 -0.01063 -0.00756
|
|
69 5PZ 0.00041 0.00013 -0.00473 0.00445 0.00625
|
|
70 6D 0 -0.00004 0.00005 0.00081 -0.00060 0.00101
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.00003 0.00024 0.00123 -0.00170 -0.00370
|
|
73 6D+2 0.00002 0.00009 0.00137 -0.00165 -0.00108
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00008 0.00008 0.01406 0.10433 -0.10497
|
|
76 2S 0.00091 0.00046 -0.00867 0.14249 -0.15815
|
|
77 3S 0.00002 -0.00064 -0.00390 0.01976 -0.05132
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00008 -0.00024 -0.00054 0.00982 -0.00706
|
|
80 4PZ 0.00001 -0.00019 0.00034 0.00449 -0.00794
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 5PY 0.00012 0.00012 -0.01004 0.01063 -0.00756
|
|
83 5PZ 0.00041 0.00013 -0.00473 0.00445 -0.00625
|
|
84 6D 0 -0.00004 0.00005 0.00081 -0.00060 -0.00101
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00003 -0.00024 -0.00123 0.00170 -0.00370
|
|
87 6D+2 0.00002 0.00009 0.00137 -0.00165 0.00108
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V
|
|
Eigenvalues -- -0.65283 -0.53805 -0.43992 0.12037 0.14673
|
|
1 1 O 1S -0.06381 0.00000 0.00000 0.00000 -0.00051
|
|
2 2S 0.17153 0.00000 0.00000 0.00000 0.00481
|
|
3 3S 0.05353 0.00000 0.00000 0.00000 0.00243
|
|
4 4S 0.20115 0.00000 0.00000 0.00000 -0.14075
|
|
5 5PX 0.00000 0.27369 0.00000 -0.21161 0.00000
|
|
6 5PY 0.00000 0.00000 0.30359 0.00000 0.00000
|
|
7 5PZ 0.28717 0.00000 0.00000 0.00000 0.03049
|
|
8 6PX 0.00000 0.35475 0.00000 -0.23741 0.00000
|
|
9 6PY 0.00000 0.00000 0.38456 0.00000 0.00000
|
|
10 6PZ 0.35536 0.00000 0.00000 0.00000 0.04557
|
|
11 7PX 0.00000 0.24941 0.00000 -0.50854 0.00000
|
|
12 7PY 0.00000 0.00000 0.32609 0.00000 0.00000
|
|
13 7PZ 0.22419 0.00000 0.00000 0.00000 0.15773
|
|
14 8D 0 -0.01179 0.00000 0.00000 0.00000 0.00019
|
|
15 8D+1 0.00000 -0.01038 0.00000 -0.00455 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.00289 0.00000 0.00000
|
|
17 8D+2 -0.00051 0.00000 0.00000 0.00000 -0.00015
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.03167 0.00000 0.00000 0.00000 -0.00242
|
|
20 9D+1 0.00000 -0.03198 0.00000 0.00214 0.00000
|
|
21 9D-1 0.00000 0.00000 -0.01378 0.00000 0.00000
|
|
22 9D+2 -0.00092 0.00000 0.00000 0.00000 0.00863
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00626 0.00000 0.00000 0.00000 -0.00003
|
|
25 10F+1 0.00000 0.00602 0.00000 0.00034 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
27 10F+2 0.00118 0.00000 0.00000 0.00000 -0.00094
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00161 0.00000 -0.00102 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00158 0.00000 0.00000
|
|
31 2 C 1S 0.01999 0.00000 0.00000 0.00000 -0.06670
|
|
32 2S -0.04661 0.00000 0.00000 0.00000 0.22698
|
|
33 3S -0.01647 0.00000 0.00000 0.00000 0.04366
|
|
34 4S 0.07844 0.00000 0.00000 0.00000 2.85980
|
|
35 5PX 0.00000 0.17720 0.00000 0.20818 0.00000
|
|
36 5PY 0.00000 0.00000 -0.10730 0.00000 0.00000
|
|
37 5PZ -0.20779 0.00000 0.00000 0.00000 -0.08659
|
|
38 6PX 0.00000 0.24073 0.00000 0.26037 0.00000
|
|
39 6PY 0.00000 0.00000 -0.10871 0.00000 0.00000
|
|
40 6PZ -0.21099 0.00000 0.00000 0.00000 -0.22199
|
|
41 7PX 0.00000 0.13874 0.00000 0.73534 0.00000
|
|
42 7PY 0.00000 0.00000 -0.00327 0.00000 0.00000
|
|
43 7PZ -0.01469 0.00000 0.00000 0.00000 -0.67306
|
|
44 8D 0 -0.01597 0.00000 0.00000 0.00000 -0.00386
|
|
45 8D+1 0.00000 0.02208 0.00000 -0.01781 0.00000
|
|
46 8D-1 0.00000 0.00000 0.03493 0.00000 0.00000
|
|
47 8D+2 -0.00525 0.00000 0.00000 0.00000 0.00195
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00396 0.00000 0.00000 0.00000 0.03858
|
|
50 9D+1 0.00000 0.04075 0.00000 -0.03396 0.00000
|
|
51 9D-1 0.00000 0.00000 0.02927 0.00000 0.00000
|
|
52 9D+2 -0.00383 0.00000 0.00000 0.00000 -0.13001
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00442 0.00000 0.00000 0.00000 0.00843
|
|
55 10F+1 0.00000 0.00970 0.00000 -0.00119 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00823 0.00000 0.00000
|
|
57 10F+2 -0.00140 0.00000 0.00000 0.00000 0.01329
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00029 0.00000 0.00009 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.00085 0.00000 0.00000
|
|
61 3 H 1S 0.05826 0.00000 -0.10579 0.00000 -0.01374
|
|
62 2S 0.09724 0.00000 -0.23912 0.00000 -0.21523
|
|
63 3S 0.03682 0.00000 -0.15147 0.00000 -1.74219
|
|
64 4PX 0.00000 0.00352 0.00000 0.00807 0.00000
|
|
65 4PY -0.00637 0.00000 0.00669 0.00000 -0.01904
|
|
66 4PZ 0.00227 0.00000 -0.00412 0.00000 0.00624
|
|
67 5PX 0.00000 0.00719 0.00000 0.02752 0.00000
|
|
68 5PY -0.01525 0.00000 0.02277 0.00000 0.16586
|
|
69 5PZ -0.00046 0.00000 -0.01429 0.00000 -0.08347
|
|
70 6D 0 -0.00195 0.00000 0.00129 0.00000 -0.00040
|
|
71 6D+1 0.00000 0.00089 0.00000 0.00100 0.00000
|
|
72 6D-1 -0.00151 0.00000 0.00244 0.00000 0.00674
|
|
73 6D+2 -0.00192 0.00000 0.00186 0.00000 0.00839
|
|
74 6D-2 0.00000 -0.00121 0.00000 -0.00346 0.00000
|
|
75 4 H 1S 0.05826 0.00000 0.10579 0.00000 -0.01374
|
|
76 2S 0.09724 0.00000 0.23912 0.00000 -0.21523
|
|
77 3S 0.03682 0.00000 0.15147 0.00000 -1.74219
|
|
78 4PX 0.00000 0.00352 0.00000 0.00807 0.00000
|
|
79 4PY 0.00637 0.00000 0.00669 0.00000 0.01904
|
|
80 4PZ 0.00227 0.00000 0.00412 0.00000 0.00624
|
|
81 5PX 0.00000 0.00719 0.00000 0.02752 0.00000
|
|
82 5PY 0.01525 0.00000 0.02277 0.00000 -0.16586
|
|
83 5PZ -0.00046 0.00000 0.01429 0.00000 -0.08347
|
|
84 6D 0 -0.00195 0.00000 -0.00129 0.00000 -0.00040
|
|
85 6D+1 0.00000 0.00089 0.00000 0.00100 0.00000
|
|
86 6D-1 0.00151 0.00000 0.00244 0.00000 -0.00674
|
|
87 6D+2 -0.00192 0.00000 -0.00186 0.00000 0.00839
|
|
88 6D-2 0.00000 0.00121 0.00000 0.00346 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.20718 0.26896 0.44002 0.44392 0.45680
|
|
1 1 O 1S 0.00000 -0.07584 0.02964 0.00000 0.00000
|
|
2 2S 0.00000 0.09511 -0.03927 0.00000 0.00000
|
|
3 3S 0.00000 0.03569 -0.00834 0.00000 0.00000
|
|
4 4S 0.00000 2.60042 -0.83637 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.02125 0.00000
|
|
6 5PY 0.04862 0.00000 0.00000 0.00000 -0.13197
|
|
7 5PZ 0.00000 -0.01447 -0.00532 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.03326 0.00000
|
|
9 6PY 0.03168 0.00000 0.00000 0.00000 -0.10300
|
|
10 6PZ 0.00000 -0.23042 0.03235 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 -0.03396 0.00000
|
|
12 7PY 0.33963 0.00000 0.00000 0.00000 -0.33986
|
|
13 7PZ 0.00000 -0.77724 0.58273 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00091 0.00333 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00754 0.00000
|
|
16 8D-1 0.00690 0.00000 0.00000 0.00000 0.00599
|
|
17 8D+2 0.00000 -0.00149 -0.00234 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.10978 -0.07968 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.02726 0.00000
|
|
21 9D-1 -0.01022 0.00000 0.00000 0.00000 -0.04188
|
|
22 9D+2 0.00000 0.00963 0.03807 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.01168 0.00973 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
26 10F-1 -0.00092 0.00000 0.00000 0.00000 -0.00282
|
|
27 10F+2 0.00000 -0.00056 -0.00109 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 0.00042 0.00000
|
|
30 10F-3 0.00027 0.00000 0.00000 0.00000 0.00062
|
|
31 2 C 1S 0.00000 0.01005 -0.00020 0.00000 0.00000
|
|
32 2S 0.00000 -0.09015 0.05558 0.00000 0.00000
|
|
33 3S 0.00000 0.00462 -0.05202 0.00000 0.00000
|
|
34 4S 0.00000 -1.38143 3.76970 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -0.25033 0.00000
|
|
36 5PY -0.15934 0.00000 0.00000 0.00000 -0.09390
|
|
37 5PZ 0.00000 0.02026 -0.01014 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 -0.87431 0.00000
|
|
39 6PY -0.28543 0.00000 0.00000 0.00000 0.68256
|
|
40 6PZ 0.00000 -0.58057 0.00373 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 1.24870 0.00000
|
|
42 7PY -1.59967 0.00000 0.00000 0.00000 3.67716
|
|
43 7PZ 0.00000 -2.09212 -0.83829 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00942 0.01976 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.00337 0.00000
|
|
46 8D-1 0.00633 0.00000 0.00000 0.00000 -0.00274
|
|
47 8D+2 0.00000 -0.00126 0.00998 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.37706 0.01469 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.03146 0.00000
|
|
51 9D-1 0.00288 0.00000 0.00000 0.00000 -0.91835
|
|
52 9D+2 0.00000 -0.16526 -0.18401 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.03695 0.04848 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
|
56 10F-1 0.00131 0.00000 0.00000 0.00000 0.01597
|
|
57 10F+2 0.00000 0.02346 0.05763 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 -0.01052 0.00000
|
|
60 10F-3 0.00105 0.00000 0.00000 0.00000 -0.06619
|
|
61 3 H 1S -0.00345 0.01257 -0.05323 0.00000 -0.00007
|
|
62 2S -0.11749 -0.34350 -1.47203 0.00000 -1.89690
|
|
63 3S 2.36352 -0.21353 -0.54520 0.00000 -1.79645
|
|
64 4PX 0.00000 0.00000 0.00000 0.01161 0.00000
|
|
65 4PY 0.01852 0.00190 0.02063 0.00000 0.02181
|
|
66 4PZ -0.01939 -0.01217 -0.01037 0.00000 -0.00884
|
|
67 5PX 0.00000 0.00000 0.00000 -0.11072 0.00000
|
|
68 5PY -0.07496 0.07660 0.12714 0.00000 0.51938
|
|
69 5PZ 0.08878 -0.12402 -0.20322 0.00000 -0.24875
|
|
70 6D 0 0.00169 -0.00257 -0.00550 0.00000 0.01204
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
72 6D-1 -0.00375 0.01461 0.02223 0.00000 0.03662
|
|
73 6D+2 -0.00252 0.00268 0.01487 0.00000 0.02217
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00139 0.00000
|
|
75 4 H 1S 0.00345 0.01257 -0.05323 0.00000 0.00007
|
|
76 2S 0.11749 -0.34350 -1.47203 0.00000 1.89690
|
|
77 3S -2.36352 -0.21353 -0.54520 0.00000 1.79645
|
|
78 4PX 0.00000 0.00000 0.00000 0.01161 0.00000
|
|
79 4PY 0.01852 -0.00190 -0.02063 0.00000 0.02181
|
|
80 4PZ 0.01939 -0.01217 -0.01037 0.00000 0.00884
|
|
81 5PX 0.00000 0.00000 0.00000 -0.11072 0.00000
|
|
82 5PY -0.07496 -0.07660 -0.12714 0.00000 0.51938
|
|
83 5PZ -0.08878 -0.12402 -0.20322 0.00000 0.24875
|
|
84 6D 0 -0.00169 -0.00257 -0.00550 0.00000 -0.01204
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
86 6D-1 -0.00375 -0.01461 -0.02223 0.00000 0.03662
|
|
87 6D+2 0.00252 0.00268 0.01487 0.00000 -0.02217
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.58709 0.61775 0.68437 0.70541 0.74441
|
|
1 1 O 1S 0.00645 0.00000 -0.00413 0.00000 0.06447
|
|
2 2S 0.04295 0.00000 0.03207 0.00000 -0.17735
|
|
3 3S 0.01353 0.00000 -0.02755 0.00000 -0.04507
|
|
4 4S -0.91990 0.00000 2.56442 0.00000 0.37219
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.06708 0.00000 0.00000 0.00000
|
|
7 5PZ -0.04380 0.00000 0.22976 0.00000 0.11546
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 -0.11298 0.00000 0.00000 0.00000
|
|
10 6PZ -0.00036 0.00000 0.16151 0.00000 -0.06922
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.25831 0.00000 0.00000 0.00000
|
|
13 7PZ 0.50910 0.00000 -1.80974 0.00000 1.16269
|
|
14 8D 0 0.00001 0.00000 -0.02839 0.00000 0.03513
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01384 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00549 0.00000 -0.00047 0.00000 0.00105
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00371 0.00000
|
|
19 9D 0 -0.06040 0.00000 0.24169 0.00000 0.01550
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.02682 0.00000 0.00000 0.00000
|
|
22 9D+2 0.02866 0.00000 0.00463 0.00000 -0.00759
|
|
23 9D-2 0.00000 0.00000 0.00000 0.04277 0.00000
|
|
24 10F 0 0.00571 0.00000 -0.02024 0.00000 0.00625
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00212 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00079 0.00000 0.00345 0.00000 -0.00057
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.00056 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.13837 0.00000 -0.03794 0.00000 -0.06439
|
|
32 2S -0.29639 0.00000 -0.19654 0.00000 0.44517
|
|
33 3S -0.16957 0.00000 -0.07369 0.00000 0.20372
|
|
34 4S 6.15232 0.00000 -0.38715 0.00000 -0.61276
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.30125 0.00000 0.00000 0.00000
|
|
37 5PZ 0.15674 0.00000 0.07877 0.00000 0.24013
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 -0.03282 0.00000 0.00000 0.00000
|
|
40 6PZ -0.13865 0.00000 -1.42231 0.00000 1.01530
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 -1.34828 0.00000 0.00000 0.00000
|
|
43 7PZ -1.29151 0.00000 -1.29903 0.00000 -0.95503
|
|
44 8D 0 0.00594 0.00000 -0.08452 0.00000 -0.00279
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.04045 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.03775 0.00000 -0.03751 0.00000 0.02425
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
49 9D 0 0.09981 0.00000 -0.75780 0.00000 -0.49486
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.61386 0.00000 0.00000 0.00000
|
|
52 9D+2 -0.70858 0.00000 -0.21630 0.00000 0.16186
|
|
53 9D-2 0.00000 0.00000 0.00000 0.52330 0.00000
|
|
54 10F 0 0.06521 0.00000 -0.03485 0.00000 -0.07473
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00681 0.00000 0.00000 0.00000
|
|
57 10F+2 0.08677 0.00000 0.06587 0.00000 -0.04256
|
|
58 10F-2 0.00000 0.00000 0.00000 0.01606 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.03581 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.10801 -0.09149 0.00460 0.00000 -0.00552
|
|
62 2S -0.98338 0.02407 -0.94621 0.00000 0.41536
|
|
63 3S -2.09573 1.66947 -0.22691 0.00000 -0.07121
|
|
64 4PX 0.00000 0.00000 0.00000 -0.03793 0.00000
|
|
65 4PY -0.00641 0.00709 0.00195 0.00000 -0.01877
|
|
66 4PZ -0.00359 -0.01231 -0.02385 0.00000 0.00133
|
|
67 5PX 0.00000 0.00000 0.00000 0.42508 0.00000
|
|
68 5PY 0.79477 -0.44081 0.49798 0.00000 -0.16322
|
|
69 5PZ -0.42844 0.44527 -0.02826 0.00000 0.24381
|
|
70 6D 0 0.00012 0.00197 0.00839 0.00000 -0.00900
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.00509 0.00000
|
|
72 6D-1 0.04025 -0.02875 0.03517 0.00000 -0.02705
|
|
73 6D+2 0.04271 -0.01445 0.03833 0.00000 -0.02681
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00809 0.00000
|
|
75 4 H 1S 0.10801 0.09149 0.00460 0.00000 -0.00552
|
|
76 2S -0.98338 -0.02407 -0.94621 0.00000 0.41536
|
|
77 3S -2.09573 -1.66947 -0.22691 0.00000 -0.07121
|
|
78 4PX 0.00000 0.00000 0.00000 0.03793 0.00000
|
|
79 4PY 0.00641 0.00709 -0.00195 0.00000 0.01877
|
|
80 4PZ -0.00359 0.01231 -0.02385 0.00000 0.00133
|
|
81 5PX 0.00000 0.00000 0.00000 -0.42508 0.00000
|
|
82 5PY -0.79477 -0.44081 -0.49798 0.00000 0.16322
|
|
83 5PZ -0.42844 -0.44527 -0.02826 0.00000 0.24381
|
|
84 6D 0 0.00012 -0.00197 0.00839 0.00000 -0.00900
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00509 0.00000
|
|
86 6D-1 -0.04025 -0.02875 -0.03517 0.00000 0.02705
|
|
87 6D+2 0.04271 0.01445 0.03833 0.00000 -0.02681
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00809 0.00000
|
|
21 22 23 24 25
|
|
(B1)--V (B2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.86487 0.89366 0.94379 1.01856 1.07030
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.11494 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.02173 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.04238 0.00000
|
|
5 5PX -0.24270 0.00000 -0.06963 0.00000 0.00000
|
|
6 5PY 0.00000 -0.17195 0.00000 0.00000 0.05486
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.01168 0.00000
|
|
8 6PX -0.71627 0.00000 -0.16124 0.00000 0.00000
|
|
9 6PY 0.00000 -0.51544 0.00000 0.00000 0.28300
|
|
10 6PZ 0.00000 0.00000 0.00000 -0.01606 0.00000
|
|
11 7PX 1.66475 0.00000 -0.78995 0.00000 0.00000
|
|
12 7PY 0.00000 2.01048 0.00000 0.00000 -0.99008
|
|
13 7PZ 0.00000 0.00000 0.00000 0.22227 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.00383 0.00000
|
|
15 8D+1 0.02367 0.00000 -0.02428 0.00000 0.00000
|
|
16 8D-1 0.00000 0.03198 0.00000 0.00000 -0.00979
|
|
17 8D+2 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.01961 0.00000
|
|
20 9D+1 -0.09599 0.00000 0.03525 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.12986 0.00000 0.00000 -0.00836
|
|
22 9D+2 0.00000 0.00000 0.00000 -0.12943 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00142 0.00000
|
|
25 10F+1 0.01711 0.00000 -0.01129 0.00000 0.00000
|
|
26 10F-1 0.00000 0.01731 0.00000 0.00000 0.00834
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00439 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00044 0.00000 0.00101 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.00022 0.00000 0.00000 0.00333
|
|
31 2 C 1S 0.00000 0.00000 0.00000 -0.00865 0.00000
|
|
32 2S 0.00000 0.00000 0.00000 0.07034 0.00000
|
|
33 3S 0.00000 0.00000 0.00000 -0.08021 0.00000
|
|
34 4S 0.00000 0.00000 0.00000 2.50709 0.00000
|
|
35 5PX 0.08870 0.00000 0.07025 0.00000 0.00000
|
|
36 5PY 0.00000 0.11761 0.00000 0.00000 0.05429
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.03271 0.00000
|
|
38 6PX 0.04577 0.00000 0.30064 0.00000 0.00000
|
|
39 6PY 0.00000 0.68726 0.00000 0.00000 0.22797
|
|
40 6PZ 0.00000 0.00000 0.00000 -0.30353 0.00000
|
|
41 7PX -0.60176 0.00000 0.76985 0.00000 0.00000
|
|
42 7PY 0.00000 -1.84084 0.00000 0.00000 2.39364
|
|
43 7PZ 0.00000 0.00000 0.00000 -1.01176 0.00000
|
|
44 8D 0 0.00000 0.00000 0.00000 -0.01153 0.00000
|
|
45 8D+1 -0.00395 0.00000 -0.00662 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.00041 0.00000 0.00000 0.00013
|
|
47 8D+2 0.00000 0.00000 0.00000 0.01766 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.14891 0.00000
|
|
50 9D+1 -0.48761 0.00000 0.83079 0.00000 0.00000
|
|
51 9D-1 0.00000 -1.15501 0.00000 0.00000 -0.11435
|
|
52 9D+2 0.00000 0.00000 0.00000 -1.36488 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.05433 0.00000
|
|
55 10F+1 -0.06751 0.00000 0.02929 0.00000 0.00000
|
|
56 10F-1 0.00000 -0.04455 0.00000 0.00000 -0.06706
|
|
57 10F+2 0.00000 0.00000 0.00000 0.06936 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.01876 0.00000 -0.01697 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.03374 0.00000 0.00000 -0.03024
|
|
61 3 H 1S 0.00000 0.01206 0.00000 0.00120 0.00124
|
|
62 2S 0.00000 -0.85411 0.00000 -1.57687 -0.80882
|
|
63 3S 0.00000 1.17619 0.00000 -0.35344 -0.88589
|
|
64 4PX 0.01664 0.00000 0.04521 0.00000 0.00000
|
|
65 4PY 0.00000 0.01806 0.00000 0.04175 0.04698
|
|
66 4PZ 0.00000 -0.01420 0.00000 -0.04427 0.04005
|
|
67 5PX -0.20405 0.00000 -0.54394 0.00000 0.00000
|
|
68 5PY 0.00000 0.14484 0.00000 0.06714 -0.62068
|
|
69 5PZ 0.00000 -0.07048 0.00000 0.12984 -0.70861
|
|
70 6D 0 0.00000 0.01529 0.00000 -0.00716 -0.02705
|
|
71 6D+1 0.00132 0.00000 0.00687 0.00000 0.00000
|
|
72 6D-1 0.00000 0.01372 0.00000 0.02079 0.00647
|
|
73 6D+2 0.00000 0.00613 0.00000 0.00368 -0.00104
|
|
74 6D-2 0.01075 0.00000 -0.00055 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.01206 0.00000 0.00120 -0.00124
|
|
76 2S 0.00000 0.85411 0.00000 -1.57687 0.80882
|
|
77 3S 0.00000 -1.17619 0.00000 -0.35344 0.88589
|
|
78 4PX 0.01664 0.00000 0.04521 0.00000 0.00000
|
|
79 4PY 0.00000 0.01806 0.00000 -0.04175 0.04698
|
|
80 4PZ 0.00000 0.01420 0.00000 -0.04427 -0.04005
|
|
81 5PX -0.20405 0.00000 -0.54394 0.00000 0.00000
|
|
82 5PY 0.00000 0.14484 0.00000 -0.06714 -0.62068
|
|
83 5PZ 0.00000 0.07048 0.00000 0.12984 0.70861
|
|
84 6D 0 0.00000 -0.01529 0.00000 -0.00716 0.02705
|
|
85 6D+1 0.00132 0.00000 0.00687 0.00000 0.00000
|
|
86 6D-1 0.00000 0.01372 0.00000 -0.02079 0.00647
|
|
87 6D+2 0.00000 -0.00613 0.00000 0.00368 0.00104
|
|
88 6D-2 -0.01075 0.00000 0.00055 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(A2)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.17451 1.20129 1.22132 1.33512 1.34046
|
|
1 1 O 1S 0.00000 0.06467 0.00000 0.01006 0.00000
|
|
2 2S 0.00000 -0.57653 0.00000 -0.37093 0.00000
|
|
3 3S 0.00000 -0.16623 0.00000 -0.10525 0.00000
|
|
4 4S 0.00000 3.00795 0.00000 4.89433 0.00000
|
|
5 5PX 0.00000 0.00000 -0.09800 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.18101
|
|
7 5PZ 0.00000 0.14728 0.00000 -0.20208 0.00000
|
|
8 6PX 0.00000 0.00000 -0.39862 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.59379
|
|
10 6PZ 0.00000 -0.21984 0.00000 -1.15690 0.00000
|
|
11 7PX 0.00000 0.00000 -0.02820 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.10205
|
|
13 7PZ 0.00000 -1.26817 0.00000 -0.72898 0.00000
|
|
14 8D 0 0.00000 -0.00714 0.00000 -0.00880 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.01597 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02326
|
|
17 8D+2 0.00000 -0.00976 0.00000 -0.00346 0.00000
|
|
18 8D-2 0.00491 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.18878 0.00000 0.00732 0.00000
|
|
20 9D+1 0.00000 0.00000 0.06318 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03668
|
|
22 9D+2 0.00000 0.02591 0.00000 0.02471 0.00000
|
|
23 9D-2 0.20010 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.02454 0.00000 -0.00871 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.01054 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00382
|
|
27 10F+2 0.00000 -0.00623 0.00000 -0.00248 0.00000
|
|
28 10F-2 -0.00555 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00336 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
31 2 C 1S 0.00000 -0.03878 0.00000 0.05005 0.00000
|
|
32 2S 0.00000 0.08957 0.00000 -0.11370 0.00000
|
|
33 3S 0.00000 0.06390 0.00000 0.05638 0.00000
|
|
34 4S 0.00000 -1.42429 0.00000 -1.62161 0.00000
|
|
35 5PX 0.00000 0.00000 -0.06731 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
37 5PZ 0.00000 0.20093 0.00000 -0.28194 0.00000
|
|
38 6PX 0.00000 0.00000 -0.37850 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.94019
|
|
40 6PZ 0.00000 -1.04094 0.00000 -2.07178 0.00000
|
|
41 7PX 0.00000 0.00000 -0.44975 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.76460
|
|
43 7PZ 0.00000 -0.09481 0.00000 -1.89159 0.00000
|
|
44 8D 0 0.00000 -0.08499 0.00000 -0.00022 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.03185 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02234
|
|
47 8D+2 0.00000 0.00712 0.00000 -0.01875 0.00000
|
|
48 8D-2 -0.03079 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -1.33199 0.00000 -1.53933 0.00000
|
|
50 9D+1 0.00000 0.00000 1.29166 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 2.10996
|
|
52 9D+2 0.00000 -0.93043 0.00000 -0.28745 0.00000
|
|
53 9D-2 1.36618 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.09367 0.00000 -0.13657 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.09643
|
|
57 10F+2 0.00000 0.05068 0.00000 0.03237 0.00000
|
|
58 10F-2 -0.07050 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.04846 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.05281
|
|
61 3 H 1S 0.00000 0.00467 0.00000 0.03084 -0.12759
|
|
62 2S 0.00000 -0.68619 0.00000 -0.89059 2.12621
|
|
63 3S 0.00000 0.13850 0.00000 -0.22245 -0.17693
|
|
64 4PX 0.06489 0.00000 -0.06683 0.00000 0.00000
|
|
65 4PY 0.00000 0.05379 0.00000 -0.02588 -0.03427
|
|
66 4PZ 0.00000 0.06631 0.00000 0.00048 0.06282
|
|
67 5PX -1.08385 0.00000 1.03014 0.00000 0.00000
|
|
68 5PY 0.00000 -0.24725 0.00000 0.49840 -0.51035
|
|
69 5PZ 0.00000 -1.22667 0.00000 -0.25435 -0.39127
|
|
70 6D 0 0.00000 -0.01180 0.00000 -0.02414 -0.01677
|
|
71 6D+1 -0.02682 0.00000 0.03387 0.00000 0.00000
|
|
72 6D-1 0.00000 0.04059 0.00000 0.02596 -0.01390
|
|
73 6D+2 0.00000 -0.00670 0.00000 0.01200 -0.03672
|
|
74 6D-2 0.05489 0.00000 -0.02608 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00467 0.00000 0.03084 0.12759
|
|
76 2S 0.00000 -0.68619 0.00000 -0.89059 -2.12621
|
|
77 3S 0.00000 0.13850 0.00000 -0.22245 0.17693
|
|
78 4PX -0.06489 0.00000 -0.06683 0.00000 0.00000
|
|
79 4PY 0.00000 -0.05379 0.00000 0.02588 -0.03427
|
|
80 4PZ 0.00000 0.06631 0.00000 0.00048 -0.06282
|
|
81 5PX 1.08385 0.00000 1.03014 0.00000 0.00000
|
|
82 5PY 0.00000 0.24725 0.00000 -0.49840 -0.51035
|
|
83 5PZ 0.00000 -1.22667 0.00000 -0.25435 0.39127
|
|
84 6D 0 0.00000 -0.01180 0.00000 -0.02414 0.01677
|
|
85 6D+1 0.02682 0.00000 0.03387 0.00000 0.00000
|
|
86 6D-1 0.00000 -0.04059 0.00000 -0.02596 -0.01390
|
|
87 6D+2 0.00000 -0.00670 0.00000 0.01200 0.03672
|
|
88 6D-2 0.05489 0.00000 0.02608 0.00000 0.00000
|
|
31 32 33 34 35
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.46715 1.64489 1.78421 1.95001 2.00985
|
|
1 1 O 1S 0.00000 0.01999 0.00348 0.00000 -0.00448
|
|
2 2S 0.00000 -0.14289 -0.96120 0.00000 0.79186
|
|
3 3S 0.00000 -0.07972 -0.27988 0.00000 0.25852
|
|
4 4S 0.00000 0.23026 1.24987 0.00000 -1.81151
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY -0.02964 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.06865 0.06559 0.00000 -0.03489
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY -0.23208 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.13510 0.15398 0.00000 -0.01141
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.15504 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 -0.23913 -0.41572 0.00000 0.64370
|
|
14 8D 0 0.00000 0.00014 -0.00348 0.00000 0.00456
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00279 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00190 -0.00564 0.00000 -0.01198
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.01186 0.00000
|
|
19 9D 0 0.00000 0.33835 0.03613 0.00000 -0.04131
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.07389 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.14209 0.66284 0.00000 0.70077
|
|
23 9D-2 0.00000 0.00000 0.00000 1.02628 0.00000
|
|
24 10F 0 0.00000 -0.03750 -0.03265 0.00000 0.03321
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00397 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.00404 -0.00060 0.00000 0.00120
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.00494 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.08037 -0.03486 0.00000 -0.03640
|
|
32 2S 0.00000 1.17409 -0.27838 0.00000 1.03306
|
|
33 3S 0.00000 0.56645 -0.12621 0.00000 0.54146
|
|
34 4S 0.00000 3.63234 -0.25177 0.00000 3.94868
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.24623 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.04521 0.14998 0.00000 -0.37215
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 6PY -4.67869 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 -1.93933 -0.22205 0.00000 -0.20891
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 7PY -2.55582 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.80092 -0.60617 0.00000 -0.32482
|
|
44 8D 0 0.00000 -0.09178 -0.12406 0.00000 0.08607
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 8D-1 0.06859 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.04998 -0.00297 0.00000 -0.07832
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.02250 0.00000
|
|
49 9D 0 0.00000 0.61224 1.27221 0.00000 -0.89658
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 9D-1 2.61126 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 -0.62483 0.22967 0.00000 -1.49698
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.85257 0.00000
|
|
54 10F 0 0.00000 -0.11990 -0.11182 0.00000 0.14172
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.07133 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 -0.03777 0.07568 0.00000 0.16127
|
|
58 10F-2 0.00000 0.00000 0.00000 0.09206 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.14762 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00729 -0.21382 -0.01108 0.00000 0.16078
|
|
62 2S 4.76333 -1.83180 0.10497 0.00000 -2.21288
|
|
63 3S 1.59949 -1.17075 -0.08385 0.00000 -0.64939
|
|
64 4PX 0.00000 0.00000 0.00000 -0.03740 0.00000
|
|
65 4PY 0.02921 -0.12184 -0.00069 0.00000 -0.00983
|
|
66 4PZ -0.02467 0.03293 -0.02869 0.00000 0.06641
|
|
67 5PX 0.00000 0.00000 0.00000 0.50358 0.00000
|
|
68 5PY -2.54531 1.67722 0.30368 0.00000 0.46023
|
|
69 5PZ 1.58410 -0.52206 0.73694 0.00000 -1.09418
|
|
70 6D 0 -0.01566 0.02241 0.04635 0.00000 -0.01699
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.02487 0.00000
|
|
72 6D-1 -0.12542 -0.00327 0.01650 0.00000 0.00751
|
|
73 6D+2 -0.09065 0.01641 0.01029 0.00000 -0.00116
|
|
74 6D-2 0.00000 0.00000 0.00000 -0.00700 0.00000
|
|
75 4 H 1S -0.00729 -0.21382 -0.01108 0.00000 0.16078
|
|
76 2S -4.76333 -1.83180 0.10497 0.00000 -2.21288
|
|
77 3S -1.59949 -1.17075 -0.08385 0.00000 -0.64939
|
|
78 4PX 0.00000 0.00000 0.00000 0.03740 0.00000
|
|
79 4PY 0.02921 0.12184 0.00069 0.00000 0.00983
|
|
80 4PZ 0.02467 0.03293 -0.02869 0.00000 0.06641
|
|
81 5PX 0.00000 0.00000 0.00000 -0.50358 0.00000
|
|
82 5PY -2.54531 -1.67722 -0.30368 0.00000 -0.46023
|
|
83 5PZ -1.58410 -0.52206 0.73694 0.00000 -1.09418
|
|
84 6D 0 0.01566 0.02241 0.04635 0.00000 -0.01699
|
|
85 6D+1 0.00000 0.00000 0.00000 0.02487 0.00000
|
|
86 6D-1 -0.12542 0.00327 -0.01650 0.00000 -0.00751
|
|
87 6D+2 0.09065 0.01641 0.01029 0.00000 -0.00116
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.00700 0.00000
|
|
36 37 38 39 40
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 2.17428 2.30533 2.31098 2.34516 2.49298
|
|
1 1 O 1S 0.00000 0.00000 0.01813 0.00000 0.00133
|
|
2 2S 0.00000 0.00000 -0.06598 0.00000 -0.31809
|
|
3 3S 0.00000 0.00000 -0.11042 0.00000 -0.08925
|
|
4 4S 0.00000 0.00000 4.50110 0.00000 -1.81649
|
|
5 5PX 0.02200 0.00000 0.00000 -0.01295 0.00000
|
|
6 5PY 0.00000 -0.04872 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.11209 0.00000 0.13785
|
|
8 6PX -0.00860 0.00000 0.00000 -0.05758 0.00000
|
|
9 6PY 0.00000 -0.07861 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.84788 0.00000 0.47432
|
|
11 7PX -0.80105 0.00000 0.00000 -0.40638 0.00000
|
|
12 7PY 0.00000 -0.74983 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -2.10380 0.00000 0.80930
|
|
14 8D 0 0.00000 0.00000 -0.01011 0.00000 0.00492
|
|
15 8D+1 -0.00386 0.00000 0.00000 -0.00094 0.00000
|
|
16 8D-1 0.00000 0.00197 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00147 0.00000 0.00216
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 1.33475 0.00000 -0.77051
|
|
20 9D+1 1.13509 0.00000 0.00000 0.54851 0.00000
|
|
21 9D-1 0.00000 1.12540 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.02170 0.00000 -0.34436
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.07535 0.00000 -0.00658
|
|
25 10F+1 -0.00252 0.00000 0.00000 -0.04018 0.00000
|
|
26 10F-1 0.00000 -0.00295 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00511 0.00000 -0.00583
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00144 0.00000 0.00000 0.00203 0.00000
|
|
30 10F-3 0.00000 0.00158 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.03366 0.00000 -0.05282
|
|
32 2S 0.00000 0.00000 -0.30532 0.00000 1.20318
|
|
33 3S 0.00000 0.00000 -0.04228 0.00000 0.66775
|
|
34 4S 0.00000 0.00000 0.16695 0.00000 2.55217
|
|
35 5PX 0.54453 0.00000 0.00000 -1.15005 0.00000
|
|
36 5PY 0.00000 0.24761 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.42634 0.00000 0.18164
|
|
38 6PX -0.09510 0.00000 0.00000 1.66407 0.00000
|
|
39 6PY 0.00000 -1.20081 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -4.50001 0.00000 0.43256
|
|
41 7PX 0.43985 0.00000 0.00000 -0.32260 0.00000
|
|
42 7PY 0.00000 -0.11944 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -1.12575 0.00000 -0.34981
|
|
44 8D 0 0.00000 0.00000 -0.00861 0.00000 -0.07906
|
|
45 8D+1 -0.13812 0.00000 0.00000 -0.11667 0.00000
|
|
46 8D-1 0.00000 0.01378 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.15579 0.00000 -0.15849
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -1.00123 0.00000 1.19334
|
|
50 9D+1 0.92542 0.00000 0.00000 0.38453 0.00000
|
|
51 9D-1 0.00000 1.74169 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 -0.75764 0.00000 0.20818
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00332 0.00000 0.26954
|
|
55 10F+1 0.00730 0.00000 0.00000 -0.08697 0.00000
|
|
56 10F-1 0.00000 -0.06476 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.34151 0.00000 0.35558
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 -0.02840 0.00000 0.00000 0.05541 0.00000
|
|
60 10F-3 0.00000 0.26056 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.46632 0.43137 0.00000 0.60994
|
|
62 2S 0.00000 2.29106 -2.77489 0.00000 -1.44844
|
|
63 3S 0.00000 -0.31958 -0.12231 0.00000 -0.30499
|
|
64 4PX 0.00895 0.00000 0.00000 0.02586 0.00000
|
|
65 4PY 0.00000 -0.06884 0.05660 0.00000 0.04992
|
|
66 4PZ 0.00000 0.09835 -0.09022 0.00000 -0.01980
|
|
67 5PX 0.13628 0.00000 0.00000 -0.13899 0.00000
|
|
68 5PY 0.00000 -0.67264 1.00579 0.00000 0.69647
|
|
69 5PZ 0.00000 0.14400 -0.53122 0.00000 0.15979
|
|
70 6D 0 0.00000 0.00717 0.00159 0.00000 0.00104
|
|
71 6D+1 0.07790 0.00000 0.00000 0.03386 0.00000
|
|
72 6D-1 0.00000 -0.06849 0.12403 0.00000 -0.00090
|
|
73 6D+2 0.00000 -0.01311 0.09106 0.00000 0.02957
|
|
74 6D-2 -0.00170 0.00000 0.00000 0.01566 0.00000
|
|
75 4 H 1S 0.00000 0.46632 0.43137 0.00000 0.60994
|
|
76 2S 0.00000 -2.29106 -2.77489 0.00000 -1.44844
|
|
77 3S 0.00000 0.31958 -0.12231 0.00000 -0.30499
|
|
78 4PX 0.00895 0.00000 0.00000 0.02586 0.00000
|
|
79 4PY 0.00000 -0.06884 -0.05660 0.00000 -0.04992
|
|
80 4PZ 0.00000 -0.09835 -0.09022 0.00000 -0.01980
|
|
81 5PX 0.13628 0.00000 0.00000 -0.13899 0.00000
|
|
82 5PY 0.00000 -0.67264 -1.00579 0.00000 -0.69647
|
|
83 5PZ 0.00000 -0.14400 -0.53122 0.00000 0.15979
|
|
84 6D 0 0.00000 -0.00717 0.00159 0.00000 0.00104
|
|
85 6D+1 0.07790 0.00000 0.00000 0.03386 0.00000
|
|
86 6D-1 0.00000 -0.06849 -0.12403 0.00000 0.00090
|
|
87 6D+2 0.00000 0.01311 0.09106 0.00000 0.02957
|
|
88 6D-2 0.00170 0.00000 0.00000 -0.01566 0.00000
|
|
41 42 43 44 45
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 2.63317 2.84666 2.87574 2.93064 3.01524
|
|
1 1 O 1S 0.00000 0.00674 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.04584 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.00525 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.19820 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.12779
|
|
6 5PY -0.02445 0.00000 -0.07017 0.00000 0.00000
|
|
7 5PZ 0.00000 0.02737 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08055
|
|
9 6PY -0.14649 0.00000 -0.01288 0.00000 0.00000
|
|
10 6PZ 0.00000 0.18442 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03209
|
|
12 7PY -1.03497 0.00000 -0.71256 0.00000 0.00000
|
|
13 7PZ 0.00000 0.57980 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00678 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00503
|
|
16 8D-1 0.00082 0.00000 -0.00608 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00137 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00205 0.00000
|
|
19 9D 0 0.00000 0.18085 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.23368
|
|
21 9D-1 0.72049 0.00000 0.61120 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.32576 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.26053 0.00000
|
|
24 10F 0 0.00000 0.08888 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.04727
|
|
26 10F-1 -0.03739 0.00000 -0.02757 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.02728 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.00160 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.02871
|
|
30 10F-3 -0.01189 0.00000 0.01945 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.06368 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 -0.33021 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 -0.36911 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 -0.28314 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.07299
|
|
36 5PY 0.41739 0.00000 -1.04329 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.85438 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.04686
|
|
39 6PY -0.36626 0.00000 5.26183 0.00000 0.00000
|
|
40 6PZ 0.00000 2.16288 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.24500
|
|
42 7PY 1.21730 0.00000 1.40113 0.00000 0.00000
|
|
43 7PZ 0.00000 0.11843 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.11705 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.36259
|
|
46 8D-1 -0.25326 0.00000 -0.21213 0.00000 0.00000
|
|
47 8D+2 0.00000 0.04051 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.68124 0.00000
|
|
49 9D 0 0.00000 0.42088 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.12404
|
|
51 9D-1 1.43912 0.00000 -0.90707 0.00000 0.00000
|
|
52 9D+2 0.00000 0.64605 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.50896 0.00000
|
|
54 10F 0 0.00000 -0.45790 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.09234
|
|
56 10F-1 0.20958 0.00000 -0.01142 0.00000 0.00000
|
|
57 10F+2 0.00000 0.33816 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.39767 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.76513
|
|
60 10F-3 -0.50662 0.00000 0.01304 0.00000 0.00000
|
|
61 3 H 1S 0.50008 0.15422 0.64502 0.00000 0.00000
|
|
62 2S -0.07793 0.97761 -4.31840 0.00000 0.00000
|
|
63 3S -0.41804 0.13230 -0.35416 0.00000 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.26534 -0.20789
|
|
65 4PY -0.02073 0.00736 0.10980 0.00000 0.00000
|
|
66 4PZ 0.01345 -0.04535 0.03091 0.00000 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 -0.09779 0.43310
|
|
68 5PY -0.20909 -0.42962 1.52270 0.00000 0.00000
|
|
69 5PZ -0.29037 0.43423 -1.36282 0.00000 0.00000
|
|
70 6D 0 0.12238 0.04752 0.01806 0.00000 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.01246 -0.17240
|
|
72 6D-1 0.04685 0.00180 0.08639 0.00000 0.00000
|
|
73 6D+2 -0.11131 -0.16605 0.18603 0.00000 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 -0.25264 0.02821
|
|
75 4 H 1S -0.50008 0.15422 -0.64502 0.00000 0.00000
|
|
76 2S 0.07793 0.97761 4.31840 0.00000 0.00000
|
|
77 3S 0.41804 0.13230 0.35416 0.00000 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 -0.26534 -0.20789
|
|
79 4PY -0.02073 -0.00736 0.10980 0.00000 0.00000
|
|
80 4PZ -0.01345 -0.04535 -0.03091 0.00000 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.09779 0.43310
|
|
82 5PY -0.20909 0.42962 1.52270 0.00000 0.00000
|
|
83 5PZ 0.29037 0.43423 1.36282 0.00000 0.00000
|
|
84 6D 0 -0.12238 0.04752 -0.01806 0.00000 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.01246 -0.17240
|
|
86 6D-1 0.04685 -0.00180 0.08639 0.00000 0.00000
|
|
87 6D+2 0.11131 -0.16605 -0.18603 0.00000 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.25264 -0.02821
|
|
46 47 48 49 50
|
|
(B2)--V (A1)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 3.11700 3.17060 3.21416 3.27098 3.42556
|
|
1 1 O 1S 0.00000 0.01920 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.02689 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.03315 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.35132 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.04962 0.00000 0.00000
|
|
6 5PY -0.07623 0.00000 0.00000 0.00000 -0.31471
|
|
7 5PZ 0.00000 0.02845 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 -0.28223 0.00000 0.00000
|
|
9 6PY -0.21452 0.00000 0.00000 0.00000 0.01216
|
|
10 6PZ 0.00000 -0.17863 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 -0.60697 0.00000 0.00000
|
|
12 7PY -0.29848 0.00000 0.00000 0.00000 -0.38772
|
|
13 7PZ 0.00000 -0.14730 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.01125 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00599 0.00000 0.00000
|
|
16 8D-1 0.00394 0.00000 0.00000 0.00000 -0.04832
|
|
17 8D+2 0.00000 -0.01875 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.02505 0.00000
|
|
19 9D 0 0.00000 0.07579 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.37600 0.00000 0.00000
|
|
21 9D-1 0.18513 0.00000 0.00000 0.00000 0.70962
|
|
22 9D+2 0.00000 -0.08385 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.09661 0.00000
|
|
24 10F 0 0.00000 -0.01418 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 -0.14362 0.00000 0.00000
|
|
26 10F-1 -0.11002 0.00000 0.00000 0.00000 0.02869
|
|
27 10F+2 0.00000 0.04178 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.07414 0.00000
|
|
29 10F+3 0.00000 0.00000 0.01688 0.00000 0.00000
|
|
30 10F-3 0.01762 0.00000 0.00000 0.00000 0.00834
|
|
31 2 C 1S 0.00000 0.02864 0.00000 0.00000 0.00000
|
|
32 2S 0.00000 -0.28710 0.00000 0.00000 0.00000
|
|
33 3S 0.00000 -0.02430 0.00000 0.00000 0.00000
|
|
34 4S 0.00000 -1.15819 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.01901 0.00000 0.00000
|
|
36 5PY -0.06207 0.00000 0.00000 0.00000 0.16621
|
|
37 5PZ 0.00000 0.06310 0.00000 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.02900 0.00000 0.00000
|
|
39 6PY 0.09293 0.00000 0.00000 0.00000 -0.55806
|
|
40 6PZ 0.00000 -0.13860 0.00000 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.17583 0.00000 0.00000
|
|
42 7PY -0.35539 0.00000 0.00000 0.00000 -0.23587
|
|
43 7PZ 0.00000 0.25813 0.00000 0.00000 0.00000
|
|
44 8D 0 0.00000 0.04979 0.00000 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 -0.81831 0.00000 0.00000
|
|
46 8D-1 -0.72378 0.00000 0.00000 0.00000 0.58143
|
|
47 8D+2 0.00000 -0.96908 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.74500 0.00000
|
|
49 9D 0 0.00000 0.21834 0.00000 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 1.33300 0.00000 0.00000
|
|
51 9D-1 1.20333 0.00000 0.00000 0.00000 0.37015
|
|
52 9D+2 0.00000 1.20628 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 1.06521 0.00000
|
|
54 10F 0 0.00000 -0.31274 0.00000 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.60537 0.00000 0.00000
|
|
56 10F-1 0.35670 0.00000 0.00000 0.00000 0.73447
|
|
57 10F+2 0.00000 -0.35643 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 -0.82278 0.00000
|
|
59 10F+3 0.00000 0.00000 0.38259 0.00000 0.00000
|
|
60 10F-3 0.42257 0.00000 0.00000 0.00000 0.28176
|
|
61 3 H 1S 0.11778 0.11703 0.00000 0.00000 0.21295
|
|
62 2S 0.43376 0.71623 0.00000 0.00000 0.42198
|
|
63 3S 0.01277 0.13460 0.00000 0.00000 0.35250
|
|
64 4PX 0.00000 0.00000 0.05625 0.01793 0.00000
|
|
65 4PY -0.35557 -0.26068 0.00000 0.00000 0.10150
|
|
66 4PZ -0.05945 0.24163 0.00000 0.00000 -0.39954
|
|
67 5PX 0.00000 0.00000 0.30224 -0.58995 0.00000
|
|
68 5PY 0.32640 0.22450 0.00000 0.00000 -0.29702
|
|
69 5PZ -0.02656 0.13252 0.00000 0.00000 0.65573
|
|
70 6D 0 -0.10885 0.12747 0.00000 0.00000 0.03314
|
|
71 6D+1 0.00000 0.00000 -0.14620 -0.30555 0.00000
|
|
72 6D-1 0.01287 -0.06695 0.00000 0.00000 -0.07786
|
|
73 6D+2 -0.07964 -0.04338 0.00000 0.00000 0.00431
|
|
74 6D-2 0.00000 0.00000 -0.23424 -0.00147 0.00000
|
|
75 4 H 1S -0.11778 0.11703 0.00000 0.00000 -0.21295
|
|
76 2S -0.43376 0.71623 0.00000 0.00000 -0.42198
|
|
77 3S -0.01277 0.13460 0.00000 0.00000 -0.35250
|
|
78 4PX 0.00000 0.00000 0.05625 -0.01793 0.00000
|
|
79 4PY -0.35557 0.26068 0.00000 0.00000 0.10150
|
|
80 4PZ 0.05945 0.24163 0.00000 0.00000 0.39954
|
|
81 5PX 0.00000 0.00000 0.30224 0.58995 0.00000
|
|
82 5PY 0.32640 -0.22450 0.00000 0.00000 -0.29702
|
|
83 5PZ 0.02656 0.13252 0.00000 0.00000 -0.65573
|
|
84 6D 0 0.10885 0.12747 0.00000 0.00000 -0.03314
|
|
85 6D+1 0.00000 0.00000 -0.14620 0.30555 0.00000
|
|
86 6D-1 0.01287 0.06695 0.00000 0.00000 -0.07786
|
|
87 6D+2 0.07964 -0.04338 0.00000 0.00000 -0.00431
|
|
88 6D-2 0.00000 0.00000 0.23424 -0.00147 0.00000
|
|
51 52 53 54 55
|
|
(A1)--V (B1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.46245 3.50556 3.60247 3.60905 3.62476
|
|
1 1 O 1S -0.06193 0.00000 0.00000 0.00125 0.00000
|
|
2 2S -0.57487 0.00000 0.00000 -0.42091 0.00000
|
|
3 3S -0.21606 0.00000 0.00000 -0.19905 0.00000
|
|
4 4S -0.52047 0.00000 0.00000 -0.38198 0.00000
|
|
5 5PX 0.00000 -0.49080 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.04774 0.00000 0.00000
|
|
7 5PZ -0.39802 0.00000 0.00000 -0.12502 0.00000
|
|
8 6PX 0.00000 0.11931 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 -0.10036 0.00000 0.00000
|
|
10 6PZ 0.59829 0.00000 0.00000 0.46958 0.00000
|
|
11 7PX 0.00000 -0.69316 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.15653 0.00000 0.00000
|
|
13 7PZ -0.50013 0.00000 0.00000 -0.18053 0.00000
|
|
14 8D 0 -0.07236 0.00000 0.00000 0.00061 0.00000
|
|
15 8D+1 0.00000 -0.04927 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.04431 0.00000 0.00000
|
|
17 8D+2 -0.00828 0.00000 0.00000 0.00009 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00187
|
|
19 9D 0 0.60315 0.00000 0.00000 0.15100 0.00000
|
|
20 9D+1 0.00000 0.89910 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.23466 0.00000 0.00000
|
|
22 9D+2 -0.09596 0.00000 0.00000 -0.22033 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.17842
|
|
24 10F 0 0.01413 0.00000 0.00000 0.02115 0.00000
|
|
25 10F+1 0.00000 0.02534 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.02288 0.00000 0.00000
|
|
27 10F+2 -0.01680 0.00000 0.00000 -0.06918 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.08587
|
|
29 10F+3 0.00000 -0.02200 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
31 2 C 1S 0.03134 0.00000 0.00000 -0.07691 0.00000
|
|
32 2S -0.29200 0.00000 0.00000 -0.02849 0.00000
|
|
33 3S -0.39820 0.00000 0.00000 0.17571 0.00000
|
|
34 4S 0.01277 0.00000 0.00000 0.75244 0.00000
|
|
35 5PX 0.00000 -0.23016 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 -0.78440 0.00000 0.00000
|
|
37 5PZ -0.38463 0.00000 0.00000 -0.26955 0.00000
|
|
38 6PX 0.00000 0.83642 0.00000 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 4.78708 0.00000 0.00000
|
|
40 6PZ 0.43542 0.00000 0.00000 0.39088 0.00000
|
|
41 7PX 0.00000 0.27134 0.00000 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.83940 0.00000 0.00000
|
|
43 7PZ 0.65054 0.00000 0.00000 0.11979 0.00000
|
|
44 8D 0 -0.88123 0.00000 0.00000 -0.16317 0.00000
|
|
45 8D+1 0.00000 0.55456 0.00000 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.05274 0.00000 0.00000
|
|
47 8D+2 0.01196 0.00000 0.00000 -0.24120 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.15108
|
|
49 9D 0 1.63608 0.00000 0.00000 0.89229 0.00000
|
|
50 9D+1 0.00000 0.32157 0.00000 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 -2.31565 0.00000 0.00000
|
|
52 9D+2 0.58103 0.00000 0.00000 0.14132 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.06154
|
|
54 10F 0 0.37392 0.00000 0.00000 0.23814 0.00000
|
|
55 10F+1 0.00000 0.75768 0.00000 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.45365 0.00000 0.00000
|
|
57 10F+2 -0.09942 0.00000 0.00000 0.59331 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.46197
|
|
59 10F+3 0.00000 -0.41511 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 -0.37807 0.00000 0.00000
|
|
61 3 H 1S 0.07652 0.00000 -0.43072 -0.51138 0.00000
|
|
62 2S 0.41603 0.00000 -3.54980 0.42149 0.00000
|
|
63 3S 0.13392 0.00000 -0.51063 -0.30939 0.00000
|
|
64 4PX 0.00000 0.06702 0.00000 0.00000 0.25936
|
|
65 4PY 0.18323 0.00000 -0.18831 -0.18078 0.00000
|
|
66 4PZ 0.19919 0.00000 -0.04695 0.12166 0.00000
|
|
67 5PX 0.00000 -0.24845 0.00000 0.00000 -0.26560
|
|
68 5PY 0.03099 0.00000 1.84028 0.30203 0.00000
|
|
69 5PZ 0.31468 0.00000 -0.88195 0.06170 0.00000
|
|
70 6D 0 0.25285 0.00000 0.26548 -0.19982 0.00000
|
|
71 6D+1 0.00000 -0.22163 0.00000 0.00000 0.49538
|
|
72 6D-1 -0.04840 0.00000 0.48944 0.02557 0.00000
|
|
73 6D+2 -0.04808 0.00000 -0.00903 0.43800 0.00000
|
|
74 6D-2 0.00000 -0.07110 0.00000 0.00000 0.41660
|
|
75 4 H 1S 0.07652 0.00000 0.43072 -0.51138 0.00000
|
|
76 2S 0.41603 0.00000 3.54980 0.42149 0.00000
|
|
77 3S 0.13392 0.00000 0.51063 -0.30939 0.00000
|
|
78 4PX 0.00000 0.06702 0.00000 0.00000 -0.25936
|
|
79 4PY -0.18323 0.00000 -0.18831 0.18078 0.00000
|
|
80 4PZ 0.19919 0.00000 0.04695 0.12166 0.00000
|
|
81 5PX 0.00000 -0.24845 0.00000 0.00000 0.26560
|
|
82 5PY -0.03099 0.00000 1.84028 -0.30203 0.00000
|
|
83 5PZ 0.31468 0.00000 0.88195 0.06170 0.00000
|
|
84 6D 0 0.25285 0.00000 -0.26548 -0.19982 0.00000
|
|
85 6D+1 0.00000 -0.22163 0.00000 0.00000 -0.49538
|
|
86 6D-1 0.04840 0.00000 0.48944 -0.02557 0.00000
|
|
87 6D+2 -0.04808 0.00000 0.00903 0.43800 0.00000
|
|
88 6D-2 0.00000 0.07110 0.00000 0.00000 0.41660
|
|
56 57 58 59 60
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.69586 3.90026 4.02097 4.13420 4.17189
|
|
1 1 O 1S 0.02804 0.00000 0.00000 0.00517 0.00000
|
|
2 2S -0.64849 0.00000 0.00000 0.04265 0.00000
|
|
3 3S -0.31261 0.00000 0.00000 -0.06224 0.00000
|
|
4 4S -1.57715 0.00000 0.00000 0.05850 0.00000
|
|
5 5PX 0.00000 0.00000 0.38211 0.00000 0.00000
|
|
6 5PY 0.00000 -0.42261 0.00000 0.00000 0.00000
|
|
7 5PZ 0.15257 0.00000 0.00000 -0.16616 0.00000
|
|
8 6PX 0.00000 0.00000 -0.23733 0.00000 0.00000
|
|
9 6PY 0.00000 0.29657 0.00000 0.00000 0.00000
|
|
10 6PZ 0.71370 0.00000 0.00000 -0.06470 0.00000
|
|
11 7PX 0.00000 0.00000 0.15234 0.00000 0.00000
|
|
12 7PY 0.00000 -0.47458 0.00000 0.00000 0.00000
|
|
13 7PZ 0.36932 0.00000 0.00000 0.05201 0.00000
|
|
14 8D 0 0.02593 0.00000 0.00000 -0.07501 0.00000
|
|
15 8D+1 0.00000 0.00000 0.04557 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.02991 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.01193 0.00000 0.00000 0.01167 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01930
|
|
19 9D 0 0.00485 0.00000 0.00000 0.16123 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.16902 0.00000 0.00000
|
|
21 9D-1 0.00000 0.32598 0.00000 0.00000 0.00000
|
|
22 9D+2 0.12085 0.00000 0.00000 0.02164 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.16513
|
|
24 10F 0 0.15104 0.00000 0.00000 0.00286 0.00000
|
|
25 10F+1 0.00000 0.00000 0.04997 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.01627 0.00000 0.00000 0.00000
|
|
27 10F+2 0.07281 0.00000 0.00000 0.03642 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.10979
|
|
29 10F+3 0.00000 0.00000 -0.00534 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.04524 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00375 0.00000 0.00000 0.04909 0.00000
|
|
32 2S -0.38788 0.00000 0.00000 0.01021 0.00000
|
|
33 3S -0.37138 0.00000 0.00000 -0.12931 0.00000
|
|
34 4S -0.05774 0.00000 0.00000 0.88842 0.00000
|
|
35 5PX 0.00000 0.00000 0.04490 0.00000 0.00000
|
|
36 5PY 0.00000 -0.15184 0.00000 0.00000 0.00000
|
|
37 5PZ -0.55935 0.00000 0.00000 0.04101 0.00000
|
|
38 6PX 0.00000 0.00000 0.08587 0.00000 0.00000
|
|
39 6PY 0.00000 1.56958 0.00000 0.00000 0.00000
|
|
40 6PZ 2.58982 0.00000 0.00000 -0.54931 0.00000
|
|
41 7PX 0.00000 0.00000 0.14224 0.00000 0.00000
|
|
42 7PY 0.00000 0.76868 0.00000 0.00000 0.00000
|
|
43 7PZ 0.48587 0.00000 0.00000 -0.59470 0.00000
|
|
44 8D 0 0.13056 0.00000 0.00000 -0.44957 0.00000
|
|
45 8D+1 0.00000 0.00000 0.06027 0.00000 0.00000
|
|
46 8D-1 0.00000 -0.10572 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.01745 0.00000 0.00000 0.00589 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.05167
|
|
49 9D 0 1.22154 0.00000 0.00000 0.75166 0.00000
|
|
50 9D+1 0.00000 0.00000 -0.12021 0.00000 0.00000
|
|
51 9D-1 0.00000 -0.21048 0.00000 0.00000 0.00000
|
|
52 9D+2 0.49229 0.00000 0.00000 0.18145 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.51791
|
|
54 10F 0 0.24530 0.00000 0.00000 -0.14692 0.00000
|
|
55 10F+1 0.00000 0.00000 -0.51572 0.00000 0.00000
|
|
56 10F-1 0.00000 0.41561 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.55661 0.00000 0.00000 -0.05175 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.15351
|
|
59 10F+3 0.00000 0.00000 -0.17715 0.00000 0.00000
|
|
60 10F-3 0.00000 -0.64097 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.33408 -0.21519 0.00000 0.15002 0.00000
|
|
62 2S 0.98137 -1.00949 0.00000 -0.41073 0.00000
|
|
63 3S 0.23558 -0.52057 0.00000 -0.26223 0.00000
|
|
64 4PX 0.00000 0.00000 0.57823 0.00000 0.77042
|
|
65 4PY 0.10809 -0.14838 0.00000 -0.52691 0.00000
|
|
66 4PZ -0.09742 0.08289 0.00000 -0.67935 0.00000
|
|
67 5PX 0.00000 0.00000 -0.47778 0.00000 -0.74405
|
|
68 5PY -0.57034 0.67349 0.00000 0.66906 0.00000
|
|
69 5PZ 0.54968 -0.45574 0.00000 0.74178 0.00000
|
|
70 6D 0 -0.35566 -0.28212 0.00000 0.12827 0.00000
|
|
71 6D+1 0.00000 0.00000 -0.51234 0.00000 -0.38147
|
|
72 6D-1 -0.36778 -0.09603 0.00000 -0.16063 0.00000
|
|
73 6D+2 0.08807 0.52893 0.00000 0.07988 0.00000
|
|
74 6D-2 0.00000 0.00000 -0.08960 0.00000 0.26645
|
|
75 4 H 1S 0.33408 0.21519 0.00000 0.15002 0.00000
|
|
76 2S 0.98137 1.00949 0.00000 -0.41073 0.00000
|
|
77 3S 0.23558 0.52057 0.00000 -0.26223 0.00000
|
|
78 4PX 0.00000 0.00000 0.57823 0.00000 -0.77042
|
|
79 4PY -0.10809 -0.14838 0.00000 0.52691 0.00000
|
|
80 4PZ -0.09742 -0.08289 0.00000 -0.67935 0.00000
|
|
81 5PX 0.00000 0.00000 -0.47778 0.00000 0.74405
|
|
82 5PY 0.57034 0.67349 0.00000 -0.66906 0.00000
|
|
83 5PZ 0.54968 0.45574 0.00000 0.74178 0.00000
|
|
84 6D 0 -0.35566 0.28212 0.00000 0.12827 0.00000
|
|
85 6D+1 0.00000 0.00000 -0.51234 0.00000 0.38147
|
|
86 6D-1 0.36778 -0.09603 0.00000 0.16063 0.00000
|
|
87 6D+2 0.08807 -0.52893 0.00000 0.07988 0.00000
|
|
88 6D-2 0.00000 0.00000 0.08960 0.00000 0.26645
|
|
61 62 63 64 65
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 4.19996 4.24581 4.42872 4.51735 4.76767
|
|
1 1 O 1S 0.00000 0.00000 0.06693 0.00000 -0.05500
|
|
2 2S 0.00000 0.00000 -0.89647 0.00000 -0.04872
|
|
3 3S 0.00000 0.00000 -0.49228 0.00000 0.09543
|
|
4 4S 0.00000 0.00000 -1.87298 0.00000 0.57262
|
|
5 5PX 0.00000 -0.25059 0.00000 -1.02680 0.00000
|
|
6 5PY -0.58296 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.04519 0.00000 0.56597
|
|
8 6PX 0.00000 0.19204 0.00000 1.65686 0.00000
|
|
9 6PY 0.77068 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 1.46066 0.00000 -0.89212
|
|
11 7PX 0.00000 -0.17950 0.00000 -0.22470 0.00000
|
|
12 7PY -0.58361 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.56557 0.00000 0.04999
|
|
14 8D 0 0.00000 0.00000 0.12139 0.00000 -0.02134
|
|
15 8D+1 0.00000 -0.04698 0.00000 0.06351 0.00000
|
|
16 8D-1 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.02771 0.00000 -0.00136
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.61155 0.00000 0.29365
|
|
20 9D+1 0.00000 0.13478 0.00000 -0.69001 0.00000
|
|
21 9D-1 -0.01406 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.07444 0.00000 0.12316
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.09561 0.00000 0.22598
|
|
25 10F+1 0.00000 -0.00915 0.00000 -0.19845 0.00000
|
|
26 10F-1 0.02331 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00271 0.00000 0.11037
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.05324 0.00000 -0.00498 0.00000
|
|
30 10F-3 0.02588 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.14667 0.00000 0.31299
|
|
32 2S 0.00000 0.00000 0.22094 0.00000 0.66395
|
|
33 3S 0.00000 0.00000 0.47344 0.00000 -0.41493
|
|
34 4S 0.00000 0.00000 -0.19418 0.00000 1.03441
|
|
35 5PX 0.00000 0.00178 0.00000 0.16881 0.00000
|
|
36 5PY -0.02517 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.63836 0.00000 -0.03159
|
|
38 6PX 0.00000 0.35810 0.00000 -0.59465 0.00000
|
|
39 6PY 0.69509 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 3.14626 0.00000 -0.50440
|
|
41 7PX 0.00000 0.26235 0.00000 0.13935 0.00000
|
|
42 7PY 1.10879 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.39985 0.00000 -0.33685
|
|
44 8D 0 0.00000 0.00000 0.70422 0.00000 -0.36109
|
|
45 8D+1 0.00000 -0.05027 0.00000 -0.18250 0.00000
|
|
46 8D-1 0.10823 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.10661 0.00000 0.37536
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 1.05159 0.00000 -0.44272
|
|
50 9D+1 0.00000 -0.25809 0.00000 -0.54707 0.00000
|
|
51 9D-1 -0.11964 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.88366 0.00000 -0.55549
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.98287 0.00000 0.11060
|
|
55 10F+1 0.00000 0.40481 0.00000 -0.78641 0.00000
|
|
56 10F-1 -0.28092 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 -0.19524 0.00000 -0.34483
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.29528 0.00000 -0.09334 0.00000
|
|
60 10F-3 -0.07188 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.09226 0.00000 -0.06028 0.00000 0.29915
|
|
62 2S -0.70386 0.00000 1.39136 0.00000 -0.92226
|
|
63 3S -0.49396 0.00000 0.06083 0.00000 -0.37333
|
|
64 4PX 0.00000 0.64110 0.00000 0.06504 0.00000
|
|
65 4PY 0.29155 0.00000 -0.15129 0.00000 -0.58897
|
|
66 4PZ 0.49402 0.00000 -0.17397 0.00000 0.39101
|
|
67 5PX 0.00000 -0.59957 0.00000 -0.10756 0.00000
|
|
68 5PY -0.16732 0.00000 -0.25477 0.00000 0.54431
|
|
69 5PZ -0.73231 0.00000 0.51673 0.00000 -0.73812
|
|
70 6D 0 -0.39296 0.00000 0.34523 0.00000 -0.20289
|
|
71 6D+1 0.00000 0.24175 0.00000 -0.11427 0.00000
|
|
72 6D-1 0.32456 0.00000 0.34029 0.00000 0.21527
|
|
73 6D+2 -0.32963 0.00000 0.00043 0.00000 -0.20890
|
|
74 6D-2 0.00000 0.49851 0.00000 -0.08505 0.00000
|
|
75 4 H 1S -0.09226 0.00000 -0.06028 0.00000 0.29915
|
|
76 2S 0.70386 0.00000 1.39136 0.00000 -0.92226
|
|
77 3S 0.49396 0.00000 0.06083 0.00000 -0.37333
|
|
78 4PX 0.00000 0.64110 0.00000 0.06504 0.00000
|
|
79 4PY 0.29155 0.00000 0.15129 0.00000 0.58897
|
|
80 4PZ -0.49402 0.00000 -0.17397 0.00000 0.39101
|
|
81 5PX 0.00000 -0.59957 0.00000 -0.10756 0.00000
|
|
82 5PY -0.16732 0.00000 0.25477 0.00000 -0.54431
|
|
83 5PZ 0.73231 0.00000 0.51673 0.00000 -0.73812
|
|
84 6D 0 0.39296 0.00000 0.34523 0.00000 -0.20289
|
|
85 6D+1 0.00000 0.24175 0.00000 -0.11427 0.00000
|
|
86 6D-1 0.32456 0.00000 -0.34029 0.00000 -0.21527
|
|
87 6D+2 0.32963 0.00000 0.00043 0.00000 -0.20890
|
|
88 6D-2 0.00000 -0.49851 0.00000 0.08505 0.00000
|
|
66 67 68 69 70
|
|
(B2)--V (B1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 4.76832 4.89550 5.01957 5.04211 5.04629
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.03797
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.14542
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01597
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.08942
|
|
5 5PX 0.00000 0.02914 0.00000 0.00000 0.00000
|
|
6 5PY -0.91349 0.00000 0.23250 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.53988
|
|
8 6PX 0.00000 -0.07401 0.00000 0.00000 0.00000
|
|
9 6PY 1.44739 0.00000 -0.48465 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.96011
|
|
11 7PX 0.00000 0.00519 0.00000 0.00000 0.00000
|
|
12 7PY -0.07875 0.00000 -0.16375 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.16236
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.05655
|
|
15 8D+1 0.00000 0.02961 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.03911 0.00000 -0.01203 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03338
|
|
18 8D-2 0.00000 0.00000 0.00000 0.06480 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.24076
|
|
20 9D+1 0.00000 0.06381 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.52954 0.00000 0.21660 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.06083
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.08278 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07408
|
|
25 10F+1 0.00000 -0.08247 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.21844 0.00000 0.05358 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.29325
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.25878 0.00000
|
|
29 10F+3 0.00000 -0.24460 0.00000 0.00000 0.00000
|
|
30 10F-3 0.05755 0.00000 0.22967 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.19229
|
|
32 2S 0.00000 0.00000 0.00000 0.00000 0.16791
|
|
33 3S 0.00000 0.00000 0.00000 0.00000 0.70068
|
|
34 4S 0.00000 0.00000 0.00000 0.00000 0.01404
|
|
35 5PX 0.00000 -0.15603 0.00000 0.00000 0.00000
|
|
36 5PY 0.16842 0.00000 0.74609 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.27542
|
|
38 6PX 0.00000 1.17972 0.00000 0.00000 0.00000
|
|
39 6PY -0.66030 0.00000 -0.07503 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.65310
|
|
41 7PX 0.00000 -0.02803 0.00000 0.00000 0.00000
|
|
42 7PY 0.30865 0.00000 0.30249 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.37298
|
|
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.24495
|
|
45 8D+1 0.00000 -0.41646 0.00000 0.00000 0.00000
|
|
46 8D-1 -0.09484 0.00000 -0.15150 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.43143
|
|
48 8D-2 0.00000 0.00000 0.00000 -0.76209 0.00000
|
|
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.51453
|
|
50 9D+1 0.00000 -0.36865 0.00000 0.00000 0.00000
|
|
51 9D-1 -1.18658 0.00000 0.94440 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.09128
|
|
53 9D-2 0.00000 0.00000 0.00000 -0.54389 0.00000
|
|
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.12785
|
|
55 10F+1 0.00000 0.18832 0.00000 0.00000 0.00000
|
|
56 10F-1 -0.07081 0.00000 0.11592 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.12984
|
|
58 10F-2 0.00000 0.00000 0.00000 0.83387 0.00000
|
|
59 10F+3 0.00000 -0.89733 0.00000 0.00000 0.00000
|
|
60 10F-3 0.32642 0.00000 0.48936 0.00000 0.00000
|
|
61 3 H 1S 0.00537 0.00000 0.63874 0.00000 0.06089
|
|
62 2S -0.40158 0.00000 -0.38002 0.00000 0.20160
|
|
63 3S -0.13309 0.00000 -0.37680 0.00000 0.08639
|
|
64 4PX 0.00000 -0.30864 0.00000 0.34790 0.00000
|
|
65 4PY -0.14468 0.00000 -0.39838 0.00000 0.06352
|
|
66 4PZ -0.05478 0.00000 0.40896 0.00000 -0.06713
|
|
67 5PX 0.00000 -0.53310 0.00000 0.45250 0.00000
|
|
68 5PY 0.36379 0.00000 0.72593 0.00000 -0.39331
|
|
69 5PZ 0.40533 0.00000 -0.60516 0.00000 -0.55829
|
|
70 6D 0 0.55751 0.00000 0.10721 0.00000 -0.51508
|
|
71 6D+1 0.00000 -0.53129 0.00000 0.45075 0.00000
|
|
72 6D-1 -0.05300 0.00000 0.49693 0.00000 0.61207
|
|
73 6D+2 0.08866 0.00000 0.48235 0.00000 -0.18311
|
|
74 6D-2 0.00000 0.77316 0.00000 -0.74169 0.00000
|
|
75 4 H 1S -0.00537 0.00000 -0.63874 0.00000 0.06089
|
|
76 2S 0.40158 0.00000 0.38002 0.00000 0.20160
|
|
77 3S 0.13309 0.00000 0.37680 0.00000 0.08639
|
|
78 4PX 0.00000 -0.30864 0.00000 -0.34790 0.00000
|
|
79 4PY -0.14468 0.00000 -0.39838 0.00000 -0.06352
|
|
80 4PZ 0.05478 0.00000 -0.40896 0.00000 -0.06713
|
|
81 5PX 0.00000 -0.53310 0.00000 -0.45250 0.00000
|
|
82 5PY 0.36379 0.00000 0.72593 0.00000 0.39331
|
|
83 5PZ -0.40533 0.00000 0.60516 0.00000 -0.55829
|
|
84 6D 0 -0.55751 0.00000 -0.10721 0.00000 -0.51508
|
|
85 6D+1 0.00000 -0.53129 0.00000 -0.45075 0.00000
|
|
86 6D-1 -0.05300 0.00000 0.49693 0.00000 -0.61207
|
|
87 6D+2 -0.08866 0.00000 -0.48235 0.00000 -0.18311
|
|
88 6D-2 0.00000 -0.77316 0.00000 -0.74169 0.00000
|
|
71 72 73 74 75
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 5.34635 5.39878 5.59650 5.66385 5.66941
|
|
1 1 O 1S 0.07055 0.00000 -0.14527 0.00000 0.00000
|
|
2 2S -0.33579 0.00000 -0.22514 0.00000 0.00000
|
|
3 3S -0.28600 0.00000 0.22598 0.00000 0.00000
|
|
4 4S -2.62560 0.00000 3.27259 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.01589 0.00000
|
|
6 5PY 0.00000 -0.07433 0.00000 0.00000 -0.01456
|
|
7 5PZ -0.33054 0.00000 0.68409 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 -0.03023 0.00000
|
|
9 6PY 0.00000 0.44756 0.00000 0.00000 0.14308
|
|
10 6PZ 1.67548 0.00000 -1.56362 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00992 0.00000
|
|
12 7PY 0.00000 -0.03574 0.00000 0.00000 0.06821
|
|
13 7PZ 0.83812 0.00000 -0.89957 0.00000 0.00000
|
|
14 8D 0 0.09256 0.00000 -0.03052 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.02390 0.00000
|
|
16 8D-1 0.00000 0.25934 0.00000 0.00000 0.10799
|
|
17 8D+2 0.04281 0.00000 0.09032 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.72668 0.00000 0.54653 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.01770 0.00000
|
|
21 9D-1 0.00000 -0.40702 0.00000 0.00000 -0.14433
|
|
22 9D+2 -0.01386 0.00000 -0.02329 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.00068 0.00000 0.22939 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.04160 0.00000
|
|
26 10F-1 0.00000 -0.30971 0.00000 0.00000 -0.13079
|
|
27 10F+2 -0.14082 0.00000 -0.33311 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 0.97057 0.00000
|
|
30 10F-3 0.00000 -0.28230 0.00000 0.00000 0.92933
|
|
31 2 C 1S 0.09217 0.00000 -0.16603 0.00000 0.00000
|
|
32 2S -0.70824 0.00000 -0.40471 0.00000 0.00000
|
|
33 3S -0.91737 0.00000 0.16579 0.00000 0.00000
|
|
34 4S -0.88752 0.00000 -1.34411 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -0.05473 0.00000
|
|
36 5PY 0.00000 0.06269 0.00000 0.00000 -0.18796
|
|
37 5PZ 0.10734 0.00000 0.11215 0.00000 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.37103 0.00000
|
|
39 6PY 0.00000 3.24953 0.00000 0.00000 0.90682
|
|
40 6PZ 4.27365 0.00000 -2.45476 0.00000 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 -0.00500 0.00000
|
|
42 7PY 0.00000 0.67046 0.00000 0.00000 0.03363
|
|
43 7PZ 0.86312 0.00000 -0.55872 0.00000 0.00000
|
|
44 8D 0 0.39307 0.00000 -0.53598 0.00000 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.08351 0.00000
|
|
46 8D-1 0.00000 -0.24018 0.00000 0.00000 0.04244
|
|
47 8D+2 0.29563 0.00000 -0.68975 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.18662 0.00000 -1.06925 0.00000 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.13877 0.00000
|
|
51 9D-1 0.00000 -1.14837 0.00000 0.00000 -0.51503
|
|
52 9D+2 0.18217 0.00000 -0.45816 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.79557 0.00000 0.40058 0.00000 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.04481 0.00000
|
|
56 10F-1 0.00000 -1.02275 0.00000 0.00000 -0.30887
|
|
57 10F+2 0.07857 0.00000 0.42082 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 -0.40089 0.00000
|
|
60 10F-3 0.00000 -0.54217 0.00000 0.00000 -0.43968
|
|
61 3 H 1S -0.56353 0.13466 -0.44253 0.00000 -0.18170
|
|
62 2S 2.71272 -2.86908 -0.75087 0.00000 -0.58636
|
|
63 3S 0.33526 -0.23789 0.16156 0.00000 0.06567
|
|
64 4PX 0.00000 0.00000 0.00000 -0.12254 0.00000
|
|
65 4PY -0.04012 -0.08548 0.50192 0.00000 0.05984
|
|
66 4PZ -0.07349 -0.54315 -0.45754 0.00000 -0.27757
|
|
67 5PX 0.00000 0.00000 0.00000 -0.17225 0.00000
|
|
68 5PY -1.68598 1.17480 -0.00346 0.00000 0.08567
|
|
69 5PZ 0.48352 -0.96106 -0.26546 0.00000 -0.09242
|
|
70 6D 0 -0.30027 -0.48113 -0.12761 0.00000 -0.22779
|
|
71 6D+1 0.00000 0.00000 0.00000 -0.18139 0.00000
|
|
72 6D-1 -0.37185 0.68334 0.37581 0.00000 0.04678
|
|
73 6D+2 -0.82445 0.09251 -0.09737 0.00000 -0.08641
|
|
74 6D-2 0.00000 0.00000 0.00000 0.20372 0.00000
|
|
75 4 H 1S -0.56353 -0.13466 -0.44253 0.00000 0.18170
|
|
76 2S 2.71272 2.86908 -0.75087 0.00000 0.58636
|
|
77 3S 0.33526 0.23789 0.16156 0.00000 -0.06567
|
|
78 4PX 0.00000 0.00000 0.00000 -0.12254 0.00000
|
|
79 4PY 0.04012 -0.08548 -0.50192 0.00000 0.05984
|
|
80 4PZ -0.07349 0.54315 -0.45754 0.00000 0.27757
|
|
81 5PX 0.00000 0.00000 0.00000 -0.17225 0.00000
|
|
82 5PY 1.68598 1.17480 0.00346 0.00000 0.08567
|
|
83 5PZ 0.48352 0.96106 -0.26546 0.00000 0.09242
|
|
84 6D 0 -0.30027 0.48113 -0.12761 0.00000 0.22779
|
|
85 6D+1 0.00000 0.00000 0.00000 -0.18139 0.00000
|
|
86 6D-1 0.37185 0.68334 -0.37581 0.00000 0.04678
|
|
87 6D+2 -0.82445 -0.09251 -0.09737 0.00000 0.08641
|
|
88 6D-2 0.00000 0.00000 0.00000 -0.20372 0.00000
|
|
76 77 78 79 80
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 6.05662 6.12804 6.28580 6.63171 6.63282
|
|
1 1 O 1S 0.00000 0.00000 -0.10321 0.00000 -0.23752
|
|
2 2S 0.00000 0.00000 -0.30698 0.00000 -0.48834
|
|
3 3S 0.00000 0.00000 0.10177 0.00000 0.38713
|
|
4 4S 0.00000 0.00000 1.77310 0.00000 1.53098
|
|
5 5PX 0.00000 0.00000 0.00000 -0.26920 0.00000
|
|
6 5PY 0.04643 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.36757 0.00000 0.36934
|
|
8 6PX 0.00000 0.00000 0.00000 0.68257 0.00000
|
|
9 6PY -0.33339 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 -0.80600 0.00000 -1.05992
|
|
11 7PX 0.00000 0.00000 0.00000 0.02213 0.00000
|
|
12 7PY -0.24472 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.49436 0.00000 -0.40594
|
|
14 8D 0 0.00000 0.00000 0.14183 0.00000 0.44159
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.63733 0.00000
|
|
16 8D-1 -0.09351 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.29837 0.00000 0.04998
|
|
18 8D-2 0.00000 -0.20591 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.24589 0.00000 0.49884
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.27182 0.00000
|
|
21 9D-1 0.44035 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.06877 0.00000 0.00674
|
|
23 9D-2 0.00000 -0.08138 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.05429 0.00000 -0.98236
|
|
25 10F+1 0.00000 0.00000 0.00000 0.92646 0.00000
|
|
26 10F-1 -0.00773 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.87726 0.00000 -0.13322
|
|
28 10F-2 0.00000 0.99161 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.02294 0.00000
|
|
30 10F-3 0.03663 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.09892 0.00000 0.18213
|
|
32 2S 0.00000 0.00000 -0.77966 0.00000 -0.10170
|
|
33 3S 0.00000 0.00000 -0.22519 0.00000 -0.57395
|
|
34 4S 0.00000 0.00000 -1.18697 0.00000 -0.15585
|
|
35 5PX 0.00000 0.00000 0.00000 0.01000 0.00000
|
|
36 5PY -0.03473 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.11991 0.00000 -0.57184
|
|
38 6PX 0.00000 0.00000 0.00000 -0.44103 0.00000
|
|
39 6PY 5.30676 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -1.22977 0.00000 -0.83816
|
|
41 7PX 0.00000 0.00000 0.00000 0.05965 0.00000
|
|
42 7PY 0.92353 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.24606 0.00000 -0.36706
|
|
44 8D 0 0.00000 0.00000 -0.19113 0.00000 -0.76376
|
|
45 8D+1 0.00000 0.00000 0.00000 -0.56927 0.00000
|
|
46 8D-1 -1.40873 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.06559 0.00000 -0.08173
|
|
48 8D-2 0.00000 -0.12191 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.01440 0.00000 0.18174
|
|
50 9D+1 0.00000 0.00000 0.00000 -0.14395 0.00000
|
|
51 9D-1 -1.36761 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.13719 0.00000 0.00302
|
|
53 9D-2 0.00000 -0.19634 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 0.19795 0.00000 -0.24822
|
|
55 10F+1 0.00000 0.00000 0.00000 -0.67278 0.00000
|
|
56 10F-1 0.95679 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.79337 0.00000 -0.14379
|
|
58 10F-2 0.00000 0.78646 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 -0.06920 0.00000
|
|
60 10F-3 -0.37572 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S -0.19707 0.00000 -0.52303 0.00000 0.17068
|
|
62 2S -4.24518 0.00000 0.35903 0.00000 -0.43327
|
|
63 3S -0.20181 0.00000 0.16899 0.00000 -0.08898
|
|
64 4PX 0.00000 0.22423 0.00000 -0.02135 0.00000
|
|
65 4PY 0.94662 0.00000 0.33446 0.00000 -0.09688
|
|
66 4PZ -0.25377 0.00000 -0.24031 0.00000 -0.01011
|
|
67 5PX 0.00000 0.18415 0.00000 0.01231 0.00000
|
|
68 5PY 1.70267 0.00000 -0.18437 0.00000 0.34129
|
|
69 5PZ -1.09325 0.00000 0.43572 0.00000 -0.03446
|
|
70 6D 0 0.29339 0.00000 0.16292 0.00000 -0.09445
|
|
71 6D+1 0.00000 0.08374 0.00000 -0.11448 0.00000
|
|
72 6D-1 0.56096 0.00000 -0.12790 0.00000 0.06538
|
|
73 6D+2 0.67932 0.00000 -0.03006 0.00000 0.05498
|
|
74 6D-2 0.00000 -0.33659 0.00000 -0.03514 0.00000
|
|
75 4 H 1S 0.19707 0.00000 -0.52303 0.00000 0.17068
|
|
76 2S 4.24518 0.00000 0.35903 0.00000 -0.43327
|
|
77 3S 0.20181 0.00000 0.16899 0.00000 -0.08898
|
|
78 4PX 0.00000 -0.22423 0.00000 -0.02135 0.00000
|
|
79 4PY 0.94662 0.00000 -0.33446 0.00000 0.09688
|
|
80 4PZ 0.25377 0.00000 -0.24031 0.00000 -0.01011
|
|
81 5PX 0.00000 -0.18415 0.00000 0.01231 0.00000
|
|
82 5PY 1.70267 0.00000 0.18437 0.00000 -0.34129
|
|
83 5PZ 1.09325 0.00000 0.43572 0.00000 -0.03446
|
|
84 6D 0 -0.29339 0.00000 0.16292 0.00000 -0.09445
|
|
85 6D+1 0.00000 -0.08374 0.00000 -0.11448 0.00000
|
|
86 6D-1 0.56096 0.00000 0.12790 0.00000 -0.06538
|
|
87 6D+2 -0.67932 0.00000 -0.03006 0.00000 0.05498
|
|
88 6D-2 0.00000 -0.33659 0.00000 0.03514 0.00000
|
|
81 82 83 84 85
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 6.85807 6.89109 7.28940 7.40767 7.52362
|
|
1 1 O 1S 0.00000 0.05165 0.00000 0.00000 0.09434
|
|
2 2S 0.00000 0.04395 0.00000 0.00000 -0.07369
|
|
3 3S 0.00000 -0.14647 0.00000 0.00000 -0.42591
|
|
4 4S 0.00000 -0.15329 0.00000 0.00000 1.53713
|
|
5 5PX 0.00000 0.00000 0.21217 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 -0.02061 0.00000
|
|
7 5PZ 0.00000 0.02265 0.00000 0.00000 0.40386
|
|
8 6PX 0.00000 0.00000 -0.57958 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 -0.08883 0.00000
|
|
10 6PZ 0.00000 0.02683 0.00000 0.00000 -0.69364
|
|
11 7PX 0.00000 0.00000 -0.50691 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.57779 0.00000
|
|
13 7PZ 0.00000 0.02329 0.00000 0.00000 -0.91723
|
|
14 8D 0 0.00000 0.03176 0.00000 0.00000 -1.13285
|
|
15 8D+1 0.00000 0.00000 -1.03938 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 1.18597 0.00000
|
|
17 8D+2 0.00000 1.13205 0.00000 0.00000 0.00022
|
|
18 8D-2 1.15816 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.02486 0.00000 0.00000 1.32843
|
|
20 9D+1 0.00000 0.00000 1.33334 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.77161 0.00000
|
|
22 9D+2 0.00000 -0.72989 0.00000 0.00000 -0.02358
|
|
23 9D-2 -0.69470 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00861 0.00000 0.00000 -0.52762
|
|
25 10F+1 0.00000 0.00000 -0.74186 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 -0.04097 0.00000
|
|
27 10F+2 0.00000 0.33132 0.00000 0.00000 0.05510
|
|
28 10F-2 0.22926 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.02438 0.00000
|
|
31 2 C 1S 0.00000 0.03721 0.00000 0.00000 -0.02542
|
|
32 2S 0.00000 0.17716 0.00000 0.00000 -0.83144
|
|
33 3S 0.00000 -0.07524 0.00000 0.00000 -0.59444
|
|
34 4S 0.00000 -0.32146 0.00000 0.00000 -0.48934
|
|
35 5PX 0.00000 0.00000 -0.02994 0.00000 0.00000
|
|
36 5PY 0.00000 0.00000 0.00000 -0.04647 0.00000
|
|
37 5PZ 0.00000 -0.01795 0.00000 0.00000 -0.45013
|
|
38 6PX 0.00000 0.00000 0.77785 0.00000 0.00000
|
|
39 6PY 0.00000 0.00000 0.00000 -0.49182 0.00000
|
|
40 6PZ 0.00000 -0.05750 0.00000 0.00000 -0.78424
|
|
41 7PX 0.00000 0.00000 0.10034 0.00000 0.00000
|
|
42 7PY 0.00000 0.00000 0.00000 -0.45499 0.00000
|
|
43 7PZ 0.00000 0.13542 0.00000 0.00000 -0.01018
|
|
44 8D 0 0.00000 0.01165 0.00000 0.00000 -0.24398
|
|
45 8D+1 0.00000 0.00000 0.41740 0.00000 0.00000
|
|
46 8D-1 0.00000 0.00000 0.00000 0.01587 0.00000
|
|
47 8D+2 0.00000 -0.07062 0.00000 0.00000 -0.04311
|
|
48 8D-2 -0.01778 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.30823 0.00000 0.00000 0.08672
|
|
50 9D+1 0.00000 0.00000 0.61663 0.00000 0.00000
|
|
51 9D-1 0.00000 0.00000 0.00000 -0.76119 0.00000
|
|
52 9D+2 0.00000 0.39361 0.00000 0.00000 -0.02643
|
|
53 9D-2 0.27910 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.03949 0.00000 0.00000 0.30049
|
|
55 10F+1 0.00000 0.00000 0.49954 0.00000 0.00000
|
|
56 10F-1 0.00000 0.00000 0.00000 0.67644 0.00000
|
|
57 10F+2 0.00000 0.28176 0.00000 0.00000 0.12447
|
|
58 10F-2 0.13978 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 -0.00406 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.22371 0.00000
|
|
61 3 H 1S 0.00000 -0.10207 0.00000 -0.12974 -0.12153
|
|
62 2S 0.00000 0.22658 0.00000 0.03915 -0.01012
|
|
63 3S 0.00000 0.07166 0.00000 0.22568 0.05967
|
|
64 4PX 0.05548 0.00000 -0.00056 0.00000 0.00000
|
|
65 4PY 0.00000 0.08759 0.00000 0.12123 0.07351
|
|
66 4PZ 0.00000 -0.02422 0.00000 0.18068 -0.03157
|
|
67 5PX -0.13524 0.00000 0.01078 0.00000 0.00000
|
|
68 5PY 0.00000 0.05750 0.00000 0.10441 -0.00836
|
|
69 5PZ 0.00000 0.19086 0.00000 0.35984 0.01164
|
|
70 6D 0 0.00000 0.10347 0.00000 0.34023 0.01597
|
|
71 6D+1 -0.05695 0.00000 -0.01540 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.00833 0.00000 -0.18516 0.00506
|
|
73 6D+2 0.00000 0.06101 0.00000 0.10243 -0.03448
|
|
74 6D-2 -0.00541 0.00000 0.00387 0.00000 0.00000
|
|
75 4 H 1S 0.00000 -0.10207 0.00000 0.12974 -0.12153
|
|
76 2S 0.00000 0.22658 0.00000 -0.03915 -0.01012
|
|
77 3S 0.00000 0.07166 0.00000 -0.22568 0.05967
|
|
78 4PX -0.05548 0.00000 -0.00056 0.00000 0.00000
|
|
79 4PY 0.00000 -0.08759 0.00000 0.12123 -0.07351
|
|
80 4PZ 0.00000 -0.02422 0.00000 -0.18068 -0.03157
|
|
81 5PX 0.13524 0.00000 0.01078 0.00000 0.00000
|
|
82 5PY 0.00000 -0.05750 0.00000 0.10441 0.00836
|
|
83 5PZ 0.00000 0.19086 0.00000 -0.35984 0.01164
|
|
84 6D 0 0.00000 0.10347 0.00000 -0.34023 0.01597
|
|
85 6D+1 0.05695 0.00000 -0.01540 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00833 0.00000 -0.18516 -0.00506
|
|
87 6D+2 0.00000 0.06101 0.00000 -0.10243 -0.03448
|
|
88 6D-2 -0.00541 0.00000 -0.00387 0.00000 0.00000
|
|
86 87 88
|
|
(B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 7.53081 10.99770 13.50511
|
|
1 1 O 1S 0.00000 1.12510 -1.04880
|
|
2 2S 0.00000 3.68304 -3.86403
|
|
3 3S 0.00000 -1.89462 1.76023
|
|
4 4S 0.00000 -2.14189 -3.18222
|
|
5 5PX 0.00000 0.00000 0.00000
|
|
6 5PY 0.39615 0.00000 0.00000
|
|
7 5PZ 0.00000 0.14874 -0.50188
|
|
8 6PX 0.00000 0.00000 0.00000
|
|
9 6PY -1.28418 0.00000 0.00000
|
|
10 6PZ 0.00000 -0.90338 3.17572
|
|
11 7PX 0.00000 0.00000 0.00000
|
|
12 7PY -0.40627 0.00000 0.00000
|
|
13 7PZ 0.00000 0.71742 1.23828
|
|
14 8D 0 0.00000 0.18010 -0.22627
|
|
15 8D+1 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.21871 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.11457 -0.00657
|
|
18 8D-2 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.05330 -1.14478
|
|
20 9D+1 0.00000 0.00000 0.00000
|
|
21 9D-1 1.45125 0.00000 0.00000
|
|
22 9D+2 0.00000 0.19602 -0.02498
|
|
23 9D-2 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 -0.05981 0.35720
|
|
25 10F+1 0.00000 0.00000 0.00000
|
|
26 10F-1 -1.23574 0.00000 0.00000
|
|
27 10F+2 0.00000 0.02078 0.08354
|
|
28 10F-2 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.03486 0.00000 0.00000
|
|
31 2 C 1S 0.00000 1.35847 1.74646
|
|
32 2S 0.00000 6.43738 9.01112
|
|
33 3S 0.00000 -1.49857 -2.25093
|
|
34 4S 0.00000 4.35091 3.45959
|
|
35 5PX 0.00000 0.00000 0.00000
|
|
36 5PY -0.15597 0.00000 0.00000
|
|
37 5PZ 0.00000 0.25371 -0.02170
|
|
38 6PX 0.00000 0.00000 0.00000
|
|
39 6PY 1.36571 0.00000 0.00000
|
|
40 6PZ 0.00000 -4.25123 1.69556
|
|
41 7PX 0.00000 0.00000 0.00000
|
|
42 7PY 0.14178 0.00000 0.00000
|
|
43 7PZ 0.00000 -0.42609 -0.27166
|
|
44 8D 0 0.00000 -0.33023 0.94263
|
|
45 8D+1 0.00000 0.00000 0.00000
|
|
46 8D-1 0.57150 0.00000 0.00000
|
|
47 8D+2 0.00000 -0.48859 -0.56135
|
|
48 8D-2 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -1.11244 1.94368
|
|
50 9D+1 0.00000 0.00000 0.00000
|
|
51 9D-1 0.44817 0.00000 0.00000
|
|
52 9D+2 0.00000 -2.13280 -0.84853
|
|
53 9D-2 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.04006 1.25989
|
|
55 10F+1 0.00000 0.00000 0.00000
|
|
56 10F-1 1.76435 0.00000 0.00000
|
|
57 10F+2 0.00000 0.63534 0.55664
|
|
58 10F-2 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000
|
|
60 10F-3 0.19350 0.00000 0.00000
|
|
61 3 H 1S -0.07630 -0.00919 -0.09938
|
|
62 2S -0.33015 -5.11782 -3.08183
|
|
63 3S -0.05001 -0.63697 -0.52783
|
|
64 4PX 0.00000 0.00000 0.00000
|
|
65 4PY 0.27344 0.38708 0.34425
|
|
66 4PZ 0.36745 -0.19109 -0.30554
|
|
67 5PX 0.00000 0.00000 0.00000
|
|
68 5PY 0.21169 1.95377 1.60709
|
|
69 5PZ -0.03564 -1.67655 -0.60653
|
|
70 6D 0 0.32271 -0.00439 0.05478
|
|
71 6D+1 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.25201 0.46523 0.42460
|
|
73 6D+2 0.21522 0.34726 0.32600
|
|
74 6D-2 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.07630 -0.00919 -0.09938
|
|
76 2S 0.33015 -5.11782 -3.08183
|
|
77 3S 0.05001 -0.63697 -0.52783
|
|
78 4PX 0.00000 0.00000 0.00000
|
|
79 4PY 0.27344 -0.38708 -0.34425
|
|
80 4PZ -0.36745 -0.19109 -0.30554
|
|
81 5PX 0.00000 0.00000 0.00000
|
|
82 5PY 0.21169 -1.95377 -1.60709
|
|
83 5PZ 0.03564 -1.67655 -0.60653
|
|
84 6D 0 -0.32271 -0.00439 0.05478
|
|
85 6D+1 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.25201 -0.46523 -0.42460
|
|
87 6D+2 -0.21522 0.34726 0.32600
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00028
|
|
2 2S -0.12225 0.27796
|
|
3 3S 0.01120 0.07654 0.02325
|
|
4 4S -0.06942 0.17743 0.05013 0.12880
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07491
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01271 0.03250 0.01114 0.05676 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09709
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01034 0.03780 0.01332 0.06852 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06826
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01626 0.04385 0.01368 0.05253 0.00000
|
|
14 8D 0 -0.00040 0.00109 0.00020 -0.00106 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00284
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00002 -0.00024 -0.00008 -0.00019 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00157 0.00154 0.00013 -0.00328 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00875
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00003 -0.00051 -0.00016 -0.00056 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00056 -0.00096 -0.00021 0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00165
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00004 0.00008 0.00003 0.00020 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 0.00044
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00554 -0.01197 -0.00214 0.00920 0.00000
|
|
32 2S -0.00869 0.01689 0.00262 -0.02998 0.00000
|
|
33 3S -0.00138 0.00196 0.00005 -0.00853 0.00000
|
|
34 4S -0.00522 0.00941 0.00242 0.00063 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04850
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01386 0.03132 0.00732 0.00022 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06589
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00830 0.02368 0.00543 -0.00240 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03797
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00439 0.01026 0.00286 0.00785 0.00000
|
|
44 8D 0 -0.00232 0.00640 0.00163 0.00147 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00012 0.00037 0.00011 0.00060 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00222 0.00797 0.00218 0.00379 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01115
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00139 -0.00178 -0.00043 -0.00043 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00111 0.00269 0.00068 0.00052 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.00072 0.00132 0.00032 0.00010 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 0.00008
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
|
|
62 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
|
|
63 3S 0.00003 0.00037 0.00029 0.00272 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
65 4PY -0.00059 0.00123 0.00032 0.00073 0.00000
|
|
66 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
68 5PY -0.00191 0.00417 0.00105 0.00125 0.00000
|
|
69 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
|
|
70 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
72 6D-1 -0.00031 0.00066 0.00017 0.00030 0.00000
|
|
73 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
75 4 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
|
|
76 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
|
|
77 3S 0.00003 0.00037 0.00029 0.00272 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
79 4PY 0.00059 -0.00123 -0.00032 -0.00073 0.00000
|
|
80 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
82 5PY 0.00191 -0.00417 -0.00105 -0.00125 0.00000
|
|
83 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
|
|
84 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
86 6D-1 0.00031 -0.00066 -0.00017 -0.00030 0.00000
|
|
87 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
6 7 8 9 10
|
|
6 5PY 0.13007
|
|
7 5PZ 0.00000 0.09588
|
|
8 6PX 0.00000 0.00000 0.12585
|
|
9 6PY 0.16509 0.00000 0.00000 0.20955
|
|
10 6PZ 0.00000 0.11830 0.00000 0.00000 0.14602
|
|
11 7PX 0.00000 0.00000 0.08848 0.00000 0.00000
|
|
12 7PY 0.12731 0.00000 0.00000 0.16151 0.00000
|
|
13 7PZ 0.00000 0.07017 0.00000 0.00000 0.08652
|
|
14 8D 0 0.00000 -0.00428 0.00000 0.00000 -0.00530
|
|
15 8D+1 0.00000 0.00000 -0.00368 0.00000 0.00000
|
|
16 8D-1 -0.00241 0.00000 0.00000 -0.00306 0.00000
|
|
17 8D+2 0.00000 -0.00013 0.00000 0.00000 -0.00016
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01086 0.00000 0.00000 -0.01346
|
|
20 9D+1 0.00000 0.00000 -0.01134 0.00000 0.00000
|
|
21 9D-1 -0.00784 0.00000 0.00000 -0.00996 0.00000
|
|
22 9D+2 0.00000 -0.00048 0.00000 0.00000 -0.00058
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00224 0.00000 0.00000 0.00278
|
|
25 10F+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
26 10F-1 0.00175 0.00000 0.00000 0.00222 0.00000
|
|
27 10F+2 0.00000 0.00040 0.00000 0.00000 0.00049
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
30 10F-3 0.00070 0.00000 0.00000 0.00089 0.00000
|
|
31 2 C 1S 0.00000 0.02645 0.00000 0.00000 0.03287
|
|
32 2S 0.00000 -0.06466 0.00000 0.00000 -0.07822
|
|
33 3S 0.00000 -0.01638 0.00000 0.00000 -0.01981
|
|
34 4S 0.00000 0.00461 0.00000 0.00000 0.00648
|
|
35 5PX 0.00000 0.00000 0.06286 0.00000 0.00000
|
|
36 5PY 0.01012 0.00000 0.00000 0.01320 0.00000
|
|
37 5PZ 0.00000 -0.05923 0.00000 0.00000 -0.07414
|
|
38 6PX 0.00000 0.00000 0.08540 0.00000 0.00000
|
|
39 6PY 0.01994 0.00000 0.00000 0.02572 0.00000
|
|
40 6PZ 0.00000 -0.05672 0.00000 0.00000 -0.07108
|
|
41 7PX 0.00000 0.00000 0.04922 0.00000 0.00000
|
|
42 7PY 0.01504 0.00000 0.00000 0.01919 0.00000
|
|
43 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00055
|
|
44 8D 0 0.00000 -0.00602 0.00000 0.00000 -0.00750
|
|
45 8D+1 0.00000 0.00000 0.00783 0.00000 0.00000
|
|
46 8D-1 0.01031 0.00000 0.00000 0.01305 0.00000
|
|
47 8D+2 0.00000 -0.00028 0.00000 0.00000 -0.00042
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00229 0.00000 0.00000 -0.00288
|
|
50 9D+1 0.00000 0.00000 0.01445 0.00000 0.00000
|
|
51 9D-1 0.00769 0.00000 0.00000 0.00974 0.00000
|
|
52 9D+2 0.00000 0.00037 0.00000 0.00000 0.00041
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00232 0.00000 0.00000 -0.00287
|
|
55 10F+1 0.00000 0.00000 0.00344 0.00000 0.00000
|
|
56 10F-1 0.00398 0.00000 0.00000 0.00506 0.00000
|
|
57 10F+2 0.00000 -0.00123 0.00000 0.00000 -0.00151
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
60 10F-3 -0.00033 0.00000 0.00000 -0.00042 0.00000
|
|
61 3 H 1S -0.01168 0.00667 0.00000 -0.01462 0.00886
|
|
62 2S -0.04180 0.01635 0.00000 -0.05268 0.02113
|
|
63 3S -0.03599 0.00918 0.00000 -0.04551 0.01149
|
|
64 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
65 4PY 0.00066 -0.00103 0.00000 0.00082 -0.00133
|
|
66 4PZ 0.00029 0.00024 0.00000 0.00039 0.00032
|
|
67 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
68 5PY 0.00544 -0.00424 0.00000 0.00688 -0.00534
|
|
69 5PZ -0.00312 -0.00015 0.00000 -0.00394 -0.00014
|
|
70 6D 0 0.00059 -0.00057 0.00000 0.00075 -0.00071
|
|
71 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
72 6D-1 0.00002 -0.00038 0.00000 0.00002 -0.00049
|
|
73 6D+2 0.00035 -0.00052 0.00000 0.00045 -0.00065
|
|
74 6D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
75 4 H 1S 0.01168 0.00667 0.00000 0.01462 0.00886
|
|
76 2S 0.04180 0.01635 0.00000 0.05268 0.02113
|
|
77 3S 0.03599 0.00918 0.00000 0.04551 0.01149
|
|
78 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
79 4PY 0.00066 0.00103 0.00000 0.00082 0.00133
|
|
80 4PZ -0.00029 0.00024 0.00000 -0.00039 0.00032
|
|
81 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
82 5PY 0.00544 0.00424 0.00000 0.00688 0.00534
|
|
83 5PZ 0.00312 -0.00015 0.00000 0.00394 -0.00014
|
|
84 6D 0 -0.00059 -0.00057 0.00000 -0.00075 -0.00071
|
|
85 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
86 6D-1 0.00002 0.00038 0.00000 0.00002 0.00049
|
|
87 6D+2 -0.00035 -0.00052 0.00000 -0.00045 -0.00065
|
|
88 6D-2 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.06221
|
|
12 7PY 0.00000 0.12748
|
|
13 7PZ 0.00000 0.00000 0.05346
|
|
14 8D 0 0.00000 0.00000 -0.00292 0.00022
|
|
15 8D+1 -0.00259 0.00000 0.00000 0.00000 0.00011
|
|
16 8D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00760 0.00053 0.00000
|
|
20 9D+1 -0.00798 0.00000 0.00000 0.00000 0.00033
|
|
21 9D-1 0.00000 -0.00722 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00033 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00151 -0.00012 0.00000
|
|
25 10F+1 0.00150 0.00000 0.00000 0.00000 -0.00006
|
|
26 10F-1 0.00000 0.00156 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00029 -0.00002 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00040 0.00000 0.00000 0.00000 -0.00002
|
|
30 10F-3 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.01402 -0.00156 0.00000
|
|
32 2S 0.00000 0.00000 -0.03475 0.00362 0.00000
|
|
33 3S 0.00000 0.00000 -0.00926 0.00088 0.00000
|
|
34 4S 0.00000 0.00000 0.00838 0.00004 0.00000
|
|
35 5PX 0.04420 0.00000 0.00000 0.00000 -0.00184
|
|
36 5PY 0.00000 -0.00309 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04265 0.00301 0.00000
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87 6D+2 0.00004 0.00018 0.00023 0.00000 0.00001
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 4PZ 0.00011
|
|
67 5PX 0.00000 0.00005
|
|
68 5PY -0.00023 0.00000 0.00102
|
|
69 5PZ 0.00013 0.00000 -0.00046 0.00029
|
|
70 6D 0 0.00000 0.00000 0.00007 -0.00002 0.00001
|
|
71 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
72 6D-1 -0.00005 0.00000 0.00014 -0.00007 0.00000
|
|
73 6D+2 -0.00003 0.00000 0.00011 -0.00005 0.00001
|
|
74 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
75 4 H 1S -0.00066 0.00000 0.00135 -0.00180 -0.00013
|
|
76 2S -0.00138 0.00000 0.00356 -0.00377 -0.00013
|
|
77 3S -0.00086 0.00000 0.00303 -0.00240 0.00006
|
|
78 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
79 4PY -0.00003 0.00000 0.00000 -0.00010 -0.00002
|
|
80 4PZ -0.00005 0.00000 0.00008 -0.00009 -0.00001
|
|
81 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
82 5PY -0.00008 0.00000 0.00013 -0.00028 -0.00002
|
|
83 5PZ -0.00009 0.00000 0.00028 -0.00020 0.00001
|
|
84 6D 0 -0.00001 0.00000 0.00002 0.00001 0.00000
|
|
85 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.00003 0.00000 0.00003 -0.00005 -0.00001
|
|
87 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
88 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00003
|
|
73 6D+2 0.00000 0.00002 0.00001
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00040 0.00004 0.00000 0.03669
|
|
76 2S 0.00000 0.00077 0.00018 0.00000 0.06231
|
|
77 3S 0.00000 0.00046 0.00023 0.00000 0.02556
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00002 -0.00001 0.00000 0.00284
|
|
80 4PZ 0.00000 0.00003 0.00000 0.00000 0.00188
|
|
81 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
82 5PY 0.00000 0.00003 -0.00001 0.00000 0.00506
|
|
83 5PZ 0.00000 0.00005 0.00002 0.00000 0.00254
|
|
84 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00020
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00001 0.00000 0.00000 0.00089
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.11203
|
|
77 3S 0.05077 0.02734
|
|
78 4PX 0.00000 0.00000 0.00001
|
|
79 4PY 0.00474 0.00181 0.00000 0.00023
|
|
80 4PZ 0.00310 0.00120 0.00000 0.00014 0.00011
|
|
81 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
82 5PY 0.00973 0.00465 0.00000 0.00041 0.00023
|
|
83 5PZ 0.00504 0.00257 0.00000 0.00018 0.00013
|
|
84 6D 0 -0.00043 -0.00023 0.00000 -0.00002 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00157 0.00065 0.00000 0.00007 0.00005
|
|
87 6D+2 -0.00105 -0.00045 0.00000 -0.00005 -0.00003
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00005
|
|
82 5PY 0.00000 0.00102
|
|
83 5PZ 0.00000 0.00046 0.00029
|
|
84 6D 0 0.00000 -0.00007 -0.00002 0.00001
|
|
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00014 0.00007 0.00000 0.00000
|
|
87 6D+2 0.00000 -0.00011 -0.00005 0.00001 0.00000
|
|
88 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00003
|
|
87 6D+2 -0.00002 0.00001
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00028
|
|
2 2S -0.12225 0.27796
|
|
3 3S 0.01120 0.07654 0.02325
|
|
4 4S -0.06942 0.17743 0.05013 0.12880
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07491
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -0.01271 0.03250 0.01114 0.05676 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09709
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ -0.01034 0.03780 0.01332 0.06852 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06826
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ -0.01626 0.04385 0.01368 0.05253 0.00000
|
|
14 8D 0 -0.00040 0.00109 0.00020 -0.00106 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00284
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 -0.00002 -0.00024 -0.00008 -0.00019 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.00157 0.00154 0.00013 -0.00328 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00875
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00003 -0.00051 -0.00016 -0.00056 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00056 -0.00096 -0.00021 0.00030 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00165
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 -0.00004 0.00008 0.00003 0.00020 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 0.00044
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00554 -0.01197 -0.00214 0.00920 0.00000
|
|
32 2S -0.00869 0.01689 0.00262 -0.02998 0.00000
|
|
33 3S -0.00138 0.00196 0.00005 -0.00853 0.00000
|
|
34 4S -0.00522 0.00941 0.00242 0.00063 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04850
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.01386 0.03132 0.00732 0.00022 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06589
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00830 0.02368 0.00543 -0.00240 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03797
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00439 0.01026 0.00286 0.00785 0.00000
|
|
44 8D 0 -0.00232 0.00640 0.00163 0.00147 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 -0.00012 0.00037 0.00011 0.00060 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00222 0.00797 0.00218 0.00379 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01115
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00139 -0.00178 -0.00043 -0.00043 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00111 0.00269 0.00068 0.00052 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 -0.00072 0.00132 0.00032 0.00010 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 0.00008
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
|
|
62 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
|
|
63 3S 0.00003 0.00037 0.00029 0.00272 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
65 4PY -0.00059 0.00123 0.00032 0.00073 0.00000
|
|
66 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
68 5PY -0.00191 0.00417 0.00105 0.00125 0.00000
|
|
69 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
|
|
70 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
72 6D-1 -0.00031 0.00066 0.00017 0.00030 0.00000
|
|
73 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00033
|
|
75 4 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
|
|
76 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
|
|
77 3S 0.00003 0.00037 0.00029 0.00272 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
79 4PY 0.00059 -0.00123 -0.00032 -0.00073 0.00000
|
|
80 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
|
|
82 5PY 0.00191 -0.00417 -0.00105 -0.00125 0.00000
|
|
83 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
|
|
84 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
86 6D-1 0.00031 -0.00066 -0.00017 -0.00030 0.00000
|
|
87 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
6 7 8 9 10
|
|
6 5PY 0.13007
|
|
7 5PZ 0.00000 0.09588
|
|
8 6PX 0.00000 0.00000 0.12585
|
|
9 6PY 0.16509 0.00000 0.00000 0.20955
|
|
10 6PZ 0.00000 0.11830 0.00000 0.00000 0.14602
|
|
11 7PX 0.00000 0.00000 0.08848 0.00000 0.00000
|
|
12 7PY 0.12731 0.00000 0.00000 0.16151 0.00000
|
|
13 7PZ 0.00000 0.07017 0.00000 0.00000 0.08652
|
|
14 8D 0 0.00000 -0.00428 0.00000 0.00000 -0.00530
|
|
15 8D+1 0.00000 0.00000 -0.00368 0.00000 0.00000
|
|
16 8D-1 -0.00241 0.00000 0.00000 -0.00306 0.00000
|
|
17 8D+2 0.00000 -0.00013 0.00000 0.00000 -0.00016
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.01086 0.00000 0.00000 -0.01346
|
|
20 9D+1 0.00000 0.00000 -0.01134 0.00000 0.00000
|
|
21 9D-1 -0.00784 0.00000 0.00000 -0.00996 0.00000
|
|
22 9D+2 0.00000 -0.00048 0.00000 0.00000 -0.00058
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00224 0.00000 0.00000 0.00278
|
|
25 10F+1 0.00000 0.00000 0.00214 0.00000 0.00000
|
|
26 10F-1 0.00175 0.00000 0.00000 0.00222 0.00000
|
|
27 10F+2 0.00000 0.00040 0.00000 0.00000 0.00049
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00057 0.00000 0.00000
|
|
30 10F-3 0.00070 0.00000 0.00000 0.00089 0.00000
|
|
31 2 C 1S 0.00000 0.02645 0.00000 0.00000 0.03287
|
|
32 2S 0.00000 -0.06466 0.00000 0.00000 -0.07822
|
|
33 3S 0.00000 -0.01638 0.00000 0.00000 -0.01981
|
|
34 4S 0.00000 0.00461 0.00000 0.00000 0.00648
|
|
35 5PX 0.00000 0.00000 0.06286 0.00000 0.00000
|
|
36 5PY 0.01012 0.00000 0.00000 0.01320 0.00000
|
|
37 5PZ 0.00000 -0.05923 0.00000 0.00000 -0.07414
|
|
38 6PX 0.00000 0.00000 0.08540 0.00000 0.00000
|
|
39 6PY 0.01994 0.00000 0.00000 0.02572 0.00000
|
|
40 6PZ 0.00000 -0.05672 0.00000 0.00000 -0.07108
|
|
41 7PX 0.00000 0.00000 0.04922 0.00000 0.00000
|
|
42 7PY 0.01504 0.00000 0.00000 0.01919 0.00000
|
|
43 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00055
|
|
44 8D 0 0.00000 -0.00602 0.00000 0.00000 -0.00750
|
|
45 8D+1 0.00000 0.00000 0.00783 0.00000 0.00000
|
|
46 8D-1 0.01031 0.00000 0.00000 0.01305 0.00000
|
|
47 8D+2 0.00000 -0.00028 0.00000 0.00000 -0.00042
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 -0.00229 0.00000 0.00000 -0.00288
|
|
50 9D+1 0.00000 0.00000 0.01445 0.00000 0.00000
|
|
51 9D-1 0.00769 0.00000 0.00000 0.00974 0.00000
|
|
52 9D+2 0.00000 0.00037 0.00000 0.00000 0.00041
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 -0.00232 0.00000 0.00000 -0.00287
|
|
55 10F+1 0.00000 0.00000 0.00344 0.00000 0.00000
|
|
56 10F-1 0.00398 0.00000 0.00000 0.00506 0.00000
|
|
57 10F+2 0.00000 -0.00123 0.00000 0.00000 -0.00151
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
60 10F-3 -0.00033 0.00000 0.00000 -0.00042 0.00000
|
|
61 3 H 1S -0.01168 0.00667 0.00000 -0.01462 0.00886
|
|
62 2S -0.04180 0.01635 0.00000 -0.05268 0.02113
|
|
63 3S -0.03599 0.00918 0.00000 -0.04551 0.01149
|
|
64 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
65 4PY 0.00066 -0.00103 0.00000 0.00082 -0.00133
|
|
66 4PZ 0.00029 0.00024 0.00000 0.00039 0.00032
|
|
67 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
68 5PY 0.00544 -0.00424 0.00000 0.00688 -0.00534
|
|
69 5PZ -0.00312 -0.00015 0.00000 -0.00394 -0.00014
|
|
70 6D 0 0.00059 -0.00057 0.00000 0.00075 -0.00071
|
|
71 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
72 6D-1 0.00002 -0.00038 0.00000 0.00002 -0.00049
|
|
73 6D+2 0.00035 -0.00052 0.00000 0.00045 -0.00065
|
|
74 6D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
75 4 H 1S 0.01168 0.00667 0.00000 0.01462 0.00886
|
|
76 2S 0.04180 0.01635 0.00000 0.05268 0.02113
|
|
77 3S 0.03599 0.00918 0.00000 0.04551 0.01149
|
|
78 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
|
|
79 4PY 0.00066 0.00103 0.00000 0.00082 0.00133
|
|
80 4PZ -0.00029 0.00024 0.00000 -0.00039 0.00032
|
|
81 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
82 5PY 0.00544 0.00424 0.00000 0.00688 0.00534
|
|
83 5PZ 0.00312 -0.00015 0.00000 0.00394 -0.00014
|
|
84 6D 0 -0.00059 -0.00057 0.00000 -0.00075 -0.00071
|
|
85 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
86 6D-1 0.00002 0.00038 0.00000 0.00002 0.00049
|
|
87 6D+2 -0.00035 -0.00052 0.00000 -0.00045 -0.00065
|
|
88 6D-2 0.00000 0.00000 0.00043 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.06221
|
|
12 7PY 0.00000 0.12748
|
|
13 7PZ 0.00000 0.00000 0.05346
|
|
14 8D 0 0.00000 0.00000 -0.00292 0.00022
|
|
15 8D+1 -0.00259 0.00000 0.00000 0.00000 0.00011
|
|
16 8D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.00760 0.00053 0.00000
|
|
20 9D+1 -0.00798 0.00000 0.00000 0.00000 0.00033
|
|
21 9D-1 0.00000 -0.00722 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.00033 0.00002 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00151 -0.00012 0.00000
|
|
25 10F+1 0.00150 0.00000 0.00000 0.00000 -0.00006
|
|
26 10F-1 0.00000 0.00156 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00029 -0.00002 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00040 0.00000 0.00000 0.00000 -0.00002
|
|
30 10F-3 0.00000 0.00068 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 0.01402 -0.00156 0.00000
|
|
32 2S 0.00000 0.00000 -0.03475 0.00362 0.00000
|
|
33 3S 0.00000 0.00000 -0.00926 0.00088 0.00000
|
|
34 4S 0.00000 0.00000 0.00838 0.00004 0.00000
|
|
35 5PX 0.04420 0.00000 0.00000 0.00000 -0.00184
|
|
36 5PY 0.00000 -0.00309 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.04265 0.00301 0.00000
|
|
38 6PX 0.06004 0.00000 0.00000 0.00000 -0.00250
|
|
39 6PY 0.00000 0.00410 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 -0.04204 0.00280 0.00000
|
|
41 7PX 0.03460 0.00000 0.00000 0.00000 -0.00144
|
|
42 7PY 0.00000 0.01091 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00056 0.00006 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00379 0.00035 0.00000
|
|
45 8D+1 0.00551 0.00000 0.00000 0.00000 -0.00023
|
|
46 8D-1 0.00000 0.01117 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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76 2S -0.00138 0.00000 0.00356 -0.00377 -0.00013
|
|
77 3S -0.00086 0.00000 0.00303 -0.00240 0.00006
|
|
78 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
79 4PY -0.00003 0.00000 0.00000 -0.00010 -0.00002
|
|
80 4PZ -0.00005 0.00000 0.00008 -0.00009 -0.00001
|
|
81 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
82 5PY -0.00008 0.00000 0.00013 -0.00028 -0.00002
|
|
83 5PZ -0.00009 0.00000 0.00028 -0.00020 0.00001
|
|
84 6D 0 -0.00001 0.00000 0.00002 0.00001 0.00000
|
|
85 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
86 6D-1 -0.00003 0.00000 0.00003 -0.00005 -0.00001
|
|
87 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
88 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+1 0.00000
|
|
72 6D-1 0.00000 0.00003
|
|
73 6D+2 0.00000 0.00002 0.00001
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00040 0.00004 0.00000 0.03669
|
|
76 2S 0.00000 0.00077 0.00018 0.00000 0.06231
|
|
77 3S 0.00000 0.00046 0.00023 0.00000 0.02556
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00002 -0.00001 0.00000 0.00284
|
|
80 4PZ 0.00000 0.00003 0.00000 0.00000 0.00188
|
|
81 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
82 5PY 0.00000 0.00003 -0.00001 0.00000 0.00506
|
|
83 5PZ 0.00000 0.00005 0.00002 0.00000 0.00254
|
|
84 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00020
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00001 0.00000 0.00000 0.00089
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 2S 0.11203
|
|
77 3S 0.05077 0.02734
|
|
78 4PX 0.00000 0.00000 0.00001
|
|
79 4PY 0.00474 0.00181 0.00000 0.00023
|
|
80 4PZ 0.00310 0.00120 0.00000 0.00014 0.00011
|
|
81 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
82 5PY 0.00973 0.00465 0.00000 0.00041 0.00023
|
|
83 5PZ 0.00504 0.00257 0.00000 0.00018 0.00013
|
|
84 6D 0 -0.00043 -0.00023 0.00000 -0.00002 0.00000
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00157 0.00065 0.00000 0.00007 0.00005
|
|
87 6D+2 -0.00105 -0.00045 0.00000 -0.00005 -0.00003
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PX 0.00005
|
|
82 5PY 0.00000 0.00102
|
|
83 5PZ 0.00000 0.00046 0.00029
|
|
84 6D 0 0.00000 -0.00007 -0.00002 0.00001
|
|
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00014 0.00007 0.00000 0.00000
|
|
87 6D+2 0.00000 -0.00011 -0.00005 0.00001 0.00000
|
|
88 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00003
|
|
87 6D+2 -0.00002 0.00001
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00055
|
|
2 2S -0.02509 0.55591
|
|
3 3S 0.01186 0.11550 0.04650
|
|
4 4S -0.02052 0.29432 0.05247 0.25759
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14982
|
|
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 0.11655
|
|
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 0.02788
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00051 0.00000 0.00130 0.00000
|
|
32 2S -0.00061 0.00996 0.00078 -0.02827 0.00000
|
|
33 3S -0.00001 0.00055 0.00000 -0.00473 0.00000
|
|
34 4S -0.00052 0.00689 0.00094 0.00077 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00103
|
|
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 5PZ -0.00018 0.01036 0.00090 0.00007 0.00000
|
|
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00871
|
|
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6PZ -0.00139 0.02299 0.00334 -0.00233 0.00000
|
|
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00460
|
|
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 7PZ -0.00067 0.00997 0.00162 0.00998 0.00000
|
|
44 8D 0 -0.00013 0.00278 0.00048 0.00030 0.00000
|
|
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 -0.00058 0.00819 0.00181 0.00257 0.00000
|
|
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00361
|
|
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 -0.00024 0.00135 0.00042 0.00007 0.00000
|
|
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
|
|
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.00002 0.00000 -0.00034 0.00000
|
|
62 2S 0.00003 -0.00130 -0.00010 -0.00257 0.00000
|
|
63 3S 0.00000 0.00011 0.00004 0.00167 0.00000
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
66 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
68 5PY 0.00001 -0.00031 -0.00002 -0.00023 0.00000
|
|
69 5PZ 0.00001 -0.00045 -0.00004 -0.00071 0.00000
|
|
70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 -0.00001 0.00000 -0.00002 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 0.00000 -0.00034 0.00000
|
|
76 2S 0.00003 -0.00130 -0.00010 -0.00257 0.00000
|
|
77 3S 0.00000 0.00011 0.00004 0.00167 0.00000
|
|
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
80 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
82 5PY 0.00001 -0.00031 -0.00002 -0.00023 0.00000
|
|
83 5PZ 0.00001 -0.00045 -0.00004 -0.00071 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 -0.00001 0.00000 -0.00002 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 0.26013
|
|
7 5PZ 0.00000 0.19177
|
|
8 6PX 0.00000 0.00000 0.25170
|
|
9 6PY 0.19817 0.00000 0.00000 0.41909
|
|
10 6PZ 0.00000 0.14200 0.00000 0.00000 0.29203
|
|
11 7PX 0.00000 0.00000 0.11510 0.00000 0.00000
|
|
12 7PY 0.05199 0.00000 0.00000 0.21010 0.00000
|
|
13 7PZ 0.00000 0.02865 0.00000 0.00000 0.11255
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 -0.00006 0.00000 0.00000 -0.00401
|
|
32 2S 0.00000 0.01281 0.00000 0.00000 0.05450
|
|
33 3S 0.00000 0.00165 0.00000 0.00000 0.01076
|
|
34 4S 0.00000 -0.00047 0.00000 0.00000 -0.00263
|
|
35 5PX 0.00000 0.00000 0.00999 0.00000 0.00000
|
|
36 5PY 0.00021 0.00000 0.00000 0.00210 0.00000
|
|
37 5PZ 0.00000 0.00910 0.00000 0.00000 0.04370
|
|
38 6PX 0.00000 0.00000 0.04201 0.00000 0.00000
|
|
39 6PY 0.00264 0.00000 0.00000 0.01265 0.00000
|
|
40 6PZ 0.00000 0.01798 0.00000 0.00000 0.05469
|
|
41 7PX 0.00000 0.00000 0.02399 0.00000 0.00000
|
|
42 7PY 0.00182 0.00000 0.00000 0.00935 0.00000
|
|
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
44 8D 0 0.00000 0.00204 0.00000 0.00000 0.00406
|
|
45 8D+1 0.00000 0.00000 0.00299 0.00000 0.00000
|
|
46 8D-1 0.00106 0.00000 0.00000 0.00499 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00038 0.00000 0.00000 0.00041
|
|
50 9D+1 0.00000 0.00000 0.01351 0.00000 0.00000
|
|
51 9D-1 0.00249 0.00000 0.00000 0.00910 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00102 0.00000 0.00000 0.00065
|
|
55 10F+1 0.00000 0.00000 0.00240 0.00000 0.00000
|
|
56 10F-1 0.00144 0.00000 0.00000 0.00353 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00008
|
|
62 2S -0.00039 -0.00029 0.00000 -0.00331 -0.00255
|
|
63 3S -0.00088 -0.00043 0.00000 -0.00495 -0.00239
|
|
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
67 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
68 5PY -0.00003 -0.00009 0.00000 -0.00018 -0.00072
|
|
69 5PZ -0.00007 0.00001 0.00000 -0.00053 0.00003
|
|
70 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
73 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 4 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00008
|
|
76 2S -0.00039 -0.00029 0.00000 -0.00331 -0.00255
|
|
77 3S -0.00088 -0.00043 0.00000 -0.00495 -0.00239
|
|
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 0.00000 0.00000 0.00000 -0.00001
|
|
81 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
82 5PY -0.00003 -0.00009 0.00000 -0.00018 -0.00072
|
|
83 5PZ -0.00007 0.00001 0.00000 -0.00053 0.00003
|
|
84 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PX 0.12441
|
|
12 7PY 0.00000 0.25496
|
|
13 7PZ 0.00000 0.00000 0.10692
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00043
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
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 0.00054 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 C 1S 0.00000 0.00000 -0.00414 -0.00001 0.00000
|
|
32 2S 0.00000 0.00000 0.04344 0.00043 0.00000
|
|
33 3S 0.00000 0.00000 0.00900 0.00012 0.00000
|
|
34 4S 0.00000 0.00000 -0.00832 0.00000 0.00000
|
|
35 5PX 0.01328 0.00000 0.00000 0.00000 0.00011
|
|
36 5PY 0.00000 -0.00093 0.00000 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.01133 0.00064 0.00000
|
|
38 6PX 0.05343 0.00000 0.00000 0.00000 0.00037
|
|
39 6PY 0.00000 0.00365 0.00000 0.00000 0.00000
|
|
40 6PZ 0.00000 0.00000 0.01539 0.00033 0.00000
|
|
41 7PX 0.04207 0.00000 0.00000 0.00000 0.00007
|
|
42 7PY 0.00000 0.01326 0.00000 0.00000 0.00000
|
|
43 7PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
44 8D 0 0.00000 0.00000 -0.00010 0.00012 0.00000
|
|
45 8D+1 0.00160 0.00000 0.00000 0.00000 0.00005
|
|
46 8D-1 0.00000 0.00324 0.00000 0.00000 0.00000
|
|
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
50 9D+1 0.01032 0.00000 0.00000 0.00000 0.00008
|
|
51 9D-1 0.00000 0.00879 0.00000 0.00000 0.00000
|
|
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00000 0.00000 -0.00017 0.00003 0.00000
|
|
55 10F+1 0.00061 0.00000 0.00000 0.00000 0.00005
|
|
56 10F-1 0.00000 0.00096 0.00000 0.00000 0.00000
|
|
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 3 H 1S 0.00000 -0.00213 -0.00151 0.00000 0.00000
|
|
62 2S 0.00000 -0.01584 -0.00779 -0.00001 0.00000
|
|
63 3S 0.00000 -0.01459 -0.00482 0.00000 0.00000
|
|
64 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
65 4PY 0.00000 -0.00001 -0.00010 0.00000 0.00000
|
|
66 4PZ 0.00000 -0.00002 -0.00004 0.00000 0.00000
|
|
67 5PX 0.00043 0.00000 0.00000 0.00000 0.00000
|
|
68 5PY 0.00000 0.00020 -0.00117 0.00000 0.00000
|
|
69 5PZ 0.00000 -0.00148 0.00015 0.00000 0.00000
|
|
70 6D 0 0.00000 0.00007 0.00003 0.00000 0.00000
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|
|
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88
|
|
86 6D-1 0.00005
|
|
87 6D+2 0.00000 0.00003
|
|
88 6D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96256 0.98128 0.98128 0.00000
|
|
2 2S 1.00921 0.50461 0.50461 0.00000
|
|
3 3S 0.23638 0.11819 0.11819 0.00000
|
|
4 4S 0.55906 0.27953 0.27953 0.00000
|
|
5 5PX 0.31379 0.15690 0.15690 0.00000
|
|
6 5PY 0.51721 0.25860 0.25860 0.00000
|
|
7 5PZ 0.40525 0.20263 0.20263 0.00000
|
|
8 6PX 0.57848 0.28924 0.28924 0.00000
|
|
9 6PY 0.85105 0.42553 0.42553 0.00000
|
|
10 6PZ 0.69728 0.34864 0.34864 0.00000
|
|
11 7PX 0.38969 0.19484 0.19484 0.00000
|
|
12 7PY 0.47843 0.23922 0.23922 0.00000
|
|
13 7PZ 0.28339 0.14169 0.14169 0.00000
|
|
14 8D 0 0.00259 0.00130 0.00130 0.00000
|
|
15 8D+1 0.00128 0.00064 0.00064 0.00000
|
|
16 8D-1 0.00079 0.00040 0.00040 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.01261 0.00631 0.00631 0.00000
|
|
20 9D+1 0.01335 0.00668 0.00668 0.00000
|
|
21 9D-1 0.00585 0.00292 0.00292 0.00000
|
|
22 9D+2 -0.00002 -0.00001 -0.00001 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00106 0.00053 0.00053 0.00000
|
|
25 10F+1 0.00077 0.00038 0.00038 0.00000
|
|
26 10F-1 0.00058 0.00029 0.00029 0.00000
|
|
27 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00001 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
31 2 C 1S 1.96457 0.98229 0.98229 0.00000
|
|
32 2S 0.82087 0.41044 0.41044 0.00000
|
|
33 3S 0.17088 0.08544 0.08544 0.00000
|
|
34 4S 0.29658 0.14829 0.14829 0.00000
|
|
35 5PX 0.15414 0.07707 0.07707 0.00000
|
|
36 5PY 0.29065 0.14532 0.14532 0.00000
|
|
37 5PZ 0.31817 0.15909 0.15909 0.00000
|
|
38 6PX 0.32739 0.16369 0.16369 0.00000
|
|
39 6PY 0.53373 0.26686 0.26686 0.00000
|
|
40 6PZ 0.41028 0.20514 0.20514 0.00000
|
|
41 7PX 0.16867 0.08434 0.08434 0.00000
|
|
42 7PY 0.12405 0.06203 0.06203 0.00000
|
|
43 7PZ 0.06050 0.03025 0.03025 0.00000
|
|
44 8D 0 0.01157 0.00578 0.00578 0.00000
|
|
45 8D+1 0.00762 0.00381 0.00381 0.00000
|
|
46 8D-1 0.02096 0.01048 0.01048 0.00000
|
|
47 8D+2 0.00235 0.00118 0.00118 0.00000
|
|
48 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
49 9D 0 0.01342 0.00671 0.00671 0.00000
|
|
50 9D+1 0.03216 0.01608 0.01608 0.00000
|
|
51 9D-1 0.04041 0.02021 0.02021 0.00000
|
|
52 9D+2 0.00397 0.00199 0.00199 0.00000
|
|
53 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
54 10F 0 0.00358 0.00179 0.00179 0.00000
|
|
55 10F+1 0.00443 0.00222 0.00222 0.00000
|
|
56 10F-1 0.00623 0.00312 0.00312 0.00000
|
|
57 10F+2 0.00080 0.00040 0.00040 0.00000
|
|
58 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
59 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-3 -0.00006 -0.00003 -0.00003 0.00000
|
|
61 3 H 1S 0.26331 0.13165 0.13165 0.00000
|
|
62 2S 0.54408 0.27204 0.27204 0.00000
|
|
63 3S 0.11723 0.05862 0.05862 0.00000
|
|
64 4PX 0.00050 0.00025 0.00025 0.00000
|
|
65 4PY 0.00558 0.00279 0.00279 0.00000
|
|
66 4PZ 0.00243 0.00122 0.00122 0.00000
|
|
67 5PX 0.00329 0.00165 0.00165 0.00000
|
|
68 5PY 0.00629 0.00315 0.00315 0.00000
|
|
69 5PZ 0.00086 0.00043 0.00043 0.00000
|
|
70 6D 0 0.00052 0.00026 0.00026 0.00000
|
|
71 6D+1 0.00012 0.00006 0.00006 0.00000
|
|
72 6D-1 0.00081 0.00040 0.00040 0.00000
|
|
73 6D+2 0.00048 0.00024 0.00024 0.00000
|
|
74 6D-2 0.00020 0.00010 0.00010 0.00000
|
|
75 4 H 1S 0.26331 0.13165 0.13165 0.00000
|
|
76 2S 0.54408 0.27204 0.27204 0.00000
|
|
77 3S 0.11723 0.05862 0.05862 0.00000
|
|
78 4PX 0.00050 0.00025 0.00025 0.00000
|
|
79 4PY 0.00558 0.00279 0.00279 0.00000
|
|
80 4PZ 0.00243 0.00122 0.00122 0.00000
|
|
81 5PX 0.00329 0.00165 0.00165 0.00000
|
|
82 5PY 0.00629 0.00315 0.00315 0.00000
|
|
83 5PZ 0.00086 0.00043 0.00043 0.00000
|
|
84 6D 0 0.00052 0.00026 0.00026 0.00000
|
|
85 6D+1 0.00012 0.00006 0.00006 0.00000
|
|
86 6D-1 0.00081 0.00040 0.00040 0.00000
|
|
87 6D+2 0.00048 0.00024 0.00024 0.00000
|
|
88 6D-2 0.00020 0.00010 0.00010 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 7.783485 0.678093 -0.070446 -0.070446
|
|
2 C 0.678093 4.339133 0.385350 0.385350
|
|
3 H -0.070446 0.385350 0.731427 -0.100637
|
|
4 H -0.070446 0.385350 -0.100637 0.731427
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.320685 0.000000
|
|
2 C 0.212074 0.000000
|
|
3 H 0.054306 0.000000
|
|
4 H 0.054306 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 -0.320685 0.000000
|
|
2 C 0.320685 0.000000
|
|
Electronic spatial extent (au): <R**2>= 60.2391
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.7548 Tot= 2.7548
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.6538 YY= -11.4409 ZZ= -11.9607
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0313 YY= 0.2442 ZZ= -0.2756
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2116 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.5425 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.6112 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.0885 YYYY= -17.6013 ZZZZ= -44.3447 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.9641 XXZZ= -9.0624 YYZZ= -9.7044
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.134515218966D+01 E-N=-3.312148229627D+02 KE= 1.137257771394D+02
|
|
Symmetry A1 KE= 1.035527053014D+02
|
|
Symmetry A2 KE= 6.996908974232D-34
|
|
Symmetry B1 KE= 3.490662258317D+00
|
|
Symmetry B2 KE= 6.682409579683D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.575346 29.193050
|
|
2 (A1)--O -11.340793 16.022469
|
|
3 (A1)--O -1.408391 2.709084
|
|
4 (A1)--O -0.866434 1.618310
|
|
5 (B2)--O -0.690664 1.351967
|
|
6 (A1)--O -0.652829 2.233439
|
|
7 (B1)--O -0.538046 1.745331
|
|
8 (B2)--O -0.439922 1.989238
|
|
9 (B1)--V 0.120373 1.370397
|
|
10 (A1)--V 0.146726 0.464304
|
|
11 (B2)--V 0.207185 0.497773
|
|
12 (A1)--V 0.268960 0.653364
|
|
13 (A1)--V 0.440018 0.793996
|
|
14 (B1)--V 0.443916 1.167125
|
|
15 (B2)--V 0.456802 0.773785
|
|
16 (A1)--V 0.587089 1.524963
|
|
17 (B2)--V 0.617748 1.575305
|
|
18 (A1)--V 0.684367 1.488888
|
|
19 (A2)--V 0.705405 1.005032
|
|
20 (A1)--V 0.744413 1.961366
|
|
21 (B1)--V 0.864875 1.915825
|
|
22 (B2)--V 0.893664 1.552510
|
|
23 (B1)--V 0.943791 1.328998
|
|
24 (A1)--V 1.018557 1.325975
|
|
25 (B2)--V 1.070302 1.337453
|
|
26 (A2)--V 1.174508 1.406413
|
|
27 (A1)--V 1.201293 2.259121
|
|
28 (B1)--V 1.221321 1.608625
|
|
29 (A1)--V 1.335124 2.883638
|
|
30 (B2)--V 1.340465 2.119091
|
|
31 (B2)--V 1.467154 2.141664
|
|
32 (A1)--V 1.644891 2.822805
|
|
33 (A1)--V 1.784212 2.700007
|
|
34 (A2)--V 1.950012 2.438808
|
|
35 (A1)--V 2.009848 3.267965
|
|
36 (B1)--V 2.174281 3.298487
|
|
37 (B2)--V 2.305329 3.203699
|
|
38 (A1)--V 2.310984 3.302077
|
|
39 (B1)--V 2.345159 4.626063
|
|
40 (A1)--V 2.492980 3.837050
|
|
41 (B2)--V 2.633175 3.496062
|
|
42 (A1)--V 2.846661 4.318821
|
|
43 (B2)--V 2.875743 4.624989
|
|
44 (A2)--V 2.930638 3.718612
|
|
45 (B1)--V 3.015243 3.707456
|
|
46 (B2)--V 3.117002 3.972471
|
|
47 (A1)--V 3.170599 4.240731
|
|
48 (B1)--V 3.214160 4.027034
|
|
49 (A2)--V 3.270985 4.032630
|
|
50 (B2)--V 3.425561 4.704637
|
|
51 (A1)--V 3.462455 5.132708
|
|
52 (B1)--V 3.505563 5.206971
|
|
53 (B2)--V 3.602468 4.717882
|
|
54 (A1)--V 3.609048 4.451821
|
|
55 (A2)--V 3.624762 4.022214
|
|
56 (A1)--V 3.695861 4.916847
|
|
57 (B2)--V 3.900261 5.004204
|
|
58 (B1)--V 4.020966 5.019187
|
|
59 (A1)--V 4.134200 4.983912
|
|
60 (A2)--V 4.171888 4.677935
|
|
61 (B2)--V 4.199958 5.690990
|
|
62 (B1)--V 4.245811 4.931862
|
|
63 (A1)--V 4.428722 6.467104
|
|
64 (B1)--V 4.517346 8.092962
|
|
65 (A1)--V 4.767674 7.126751
|
|
66 (B2)--V 4.768316 7.613178
|
|
67 (B1)--V 4.895498 5.437089
|
|
68 (B2)--V 5.019569 6.255015
|
|
69 (A2)--V 5.042110 5.759984
|
|
70 (A1)--V 5.046291 6.930675
|
|
71 (A1)--V 5.346349 6.758040
|
|
72 (B2)--V 5.398775 6.266185
|
|
73 (A1)--V 5.596502 8.112139
|
|
74 (B1)--V 5.663854 6.504520
|
|
75 (B2)--V 5.669407 6.557321
|
|
76 (B2)--V 6.056616 7.121328
|
|
77 (A2)--V 6.128038 7.085649
|
|
78 (A1)--V 6.285796 7.844722
|
|
79 (B1)--V 6.631712 8.449989
|
|
80 (A1)--V 6.632825 9.694121
|
|
81 (A2)--V 6.858072 9.338030
|
|
82 (A1)--V 6.891092 9.328929
|
|
83 (B1)--V 7.289402 9.396902
|
|
84 (B2)--V 7.407667 9.807163
|
|
85 (A1)--V 7.523617 10.389776
|
|
86 (B2)--V 7.530814 8.850307
|
|
87 (A1)--V 10.997701 28.841962
|
|
88 (A1)--V 13.505108 32.008412
|
|
Total kinetic energy from orbitals= 1.137257771394D+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 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 02:24:14 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\C1H2O1\LOOS\27-Mar-2019\0
|
|
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2,
|
|
1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versio
|
|
n=ES64L-G09RevD.01\State=1-A1\HF=-113.911797\MP2=-114.3069297\MP3=-114
|
|
.3117684\PUHF=-113.911797\PMP2-0=-114.3069297\MP4SDQ=-114.3185837\CCSD
|
|
=-114.3171621\CCSD(T)=-114.3336741\RMSD=3.921e-09\PG=C02V [C2(C1O1),SG
|
|
V(H2)]\\@
|
|
|
|
|
|
Spring appears, and we are once more children.
|
|
-- Anonymous
|
|
Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds.
|
|
File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 02:24:14 2019.
|