5760 lines
380 KiB
Plaintext
5760 lines
380 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SO2.inp
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Output=SO2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193379.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193380.
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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 05:24:15 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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S
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O 1 SO
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O 1 SO 2 OSO
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Variables:
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SO 1.44255
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OSO 119.22405
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 32 16 16
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AtmWgt= 31.9720718 15.9949146 15.9949146
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NucSpn= 0 0 0
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000
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AtZNuc= 16.0000000 8.0000000 8.0000000
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Leave Link 101 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.442554
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3 8 0 1.258942 0.000000 -0.704292
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 S 0.000000
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2 O 1.442554 0.000000
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3 O 1.442554 2.488752 0.000000
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Stoichiometry O2S
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Framework group C2V[C2(S),SGV(O2)]
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Deg. of freedom 2
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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 16 0 0.000000 0.000000 0.364860
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2 8 0 0.000000 1.244376 -0.364860
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3 8 0 0.000000 -1.244376 -0.364860
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---------------------------------------------------------------------
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Rotational constants (GHZ): 59.3530840 10.2023937 8.7059071
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Leave Link 202 at Wed Mar 27 05:24:15 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: 19 primitive shells out of 112 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.689485531503
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0.3741000000D+06 0.5425113228D-04
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0.5605000000D+05 0.4211790315D-03
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0.1276000000D+05 0.2208660086D-02
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0.3615000000D+04 0.9199598750D-02
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0.1183000000D+04 0.3213735190D-01
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0.4288000000D+03 0.9474510879D-01
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0.1678000000D+03 0.2238325198D+00
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0.6947000000D+02 0.3748153925D+00
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0.2984000000D+02 0.3296923919D+00
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0.1272000000D+02 0.8466651172D-01
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0.5244000000D+01 -0.1203631365D-02
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Atom S1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.689485531503
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0.3615000000D+04 -0.6417861173D-05
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0.1183000000D+04 -0.1906784738D-03
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0.4288000000D+03 -0.1488973130D-02
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0.1678000000D+03 -0.1015373592D-01
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0.6947000000D+02 -0.4321086128D-01
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0.2984000000D+02 -0.1051992395D+00
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0.1272000000D+02 0.3204684289D-01
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0.5244000000D+01 0.5225213045D+00
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0.2219000000D+01 0.5465588535D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.689485531503
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0.1183000000D+04 0.4301058736D-05
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0.1678000000D+03 0.2119665796D-03
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0.6947000000D+02 0.8527390273D-03
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0.2984000000D+02 0.4419341710D-02
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0.1272000000D+02 -0.1086181378D-02
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0.5244000000D+01 -0.7362011711D-01
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0.2219000000D+01 -0.3499851706D+00
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0.3490000000D+00 0.1160022394D+01
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.689485531503
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0.7767000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.689485531503
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0.1322000000D+00 0.1000000000D+01
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Atom S1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.689485531503
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0.5744000000D+03 0.2495012134D-02
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0.1358000000D+03 0.1985550782D-01
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0.4319000000D+02 0.9117959218D-01
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0.1587000000D+02 0.2622309055D+00
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0.6208000000D+01 0.4468316811D+00
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0.2483000000D+01 0.3655010168D+00
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Atom S1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.689485531503
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0.1358000000D+03 -0.7091748681D-05
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0.4319000000D+02 -0.1065836619D-02
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0.1587000000D+02 -0.5910788532D-02
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0.6208000000D+01 -0.2268816359D-01
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0.2483000000D+01 -0.1079400613D-01
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0.3229000000D+00 0.1005933734D+01
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Atom S1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.689485531503
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0.8688000000D+00 0.1000000000D+01
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Atom S1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.689485531503
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0.1098000000D+00 0.1000000000D+01
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Atom S1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.689485531503
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0.2690000000D+00 0.1000000000D+01
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Atom S1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.689485531503
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0.8190000000D+00 0.1000000000D+01
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Atom S1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.689485531503
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0.5570000000D+00 0.1000000000D+01
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Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 2.351529695114 -0.689485531503
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 2.351529695114 -0.689485531503
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.351529695114 -0.689485531503
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0.1752000000D+01 0.1000000000D+01
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Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 2.351529695114 -0.689485531503
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0.2384000000D+00 0.1000000000D+01
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Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 2.351529695114 -0.689485531503
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 2.351529695114 -0.689485531503
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0.7156000000D+00 0.1000000000D+01
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Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 2.351529695114 -0.689485531503
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0.2140000000D+00 0.1000000000D+01
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Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 2.351529695114 -0.689485531503
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0.2314000000D+01 0.1000000000D+01
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Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 2.351529695114 -0.689485531503
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0.6450000000D+00 0.1000000000D+01
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Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 2.351529695114 -0.689485531503
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0.1428000000D+01 0.1000000000D+01
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Atom O3 Shell 23 S 7 bf 65 - 65 0.000000000000 -2.351529695114 -0.689485531503
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O3 Shell 24 S 6 bf 66 - 66 0.000000000000 -2.351529695114 -0.689485531503
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O3 Shell 25 S 1 bf 67 - 67 0.000000000000 -2.351529695114 -0.689485531503
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0.1752000000D+01 0.1000000000D+01
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Atom O3 Shell 26 S 1 bf 68 - 68 0.000000000000 -2.351529695114 -0.689485531503
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0.2384000000D+00 0.1000000000D+01
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Atom O3 Shell 27 P 3 bf 69 - 71 0.000000000000 -2.351529695114 -0.689485531503
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O3 Shell 28 P 1 bf 72 - 74 0.000000000000 -2.351529695114 -0.689485531503
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0.7156000000D+00 0.1000000000D+01
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Atom O3 Shell 29 P 1 bf 75 - 77 0.000000000000 -2.351529695114 -0.689485531503
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0.2140000000D+00 0.1000000000D+01
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Atom O3 Shell 30 D 1 bf 78 - 82 0.000000000000 -2.351529695114 -0.689485531503
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0.2314000000D+01 0.1000000000D+01
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Atom O3 Shell 31 D 1 bf 83 - 87 0.000000000000 -2.351529695114 -0.689485531503
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0.6450000000D+00 0.1000000000D+01
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Atom O3 Shell 32 F 1 bf 88 - 94 0.000000000000 -2.351529695114 -0.689485531503
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0.1428000000D+01 0.1000000000D+01
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There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 14 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 33 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 35 symmetry adapted basis functions of A1 symmetry.
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There are 13 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 28 symmetry adapted basis functions of B2 symmetry.
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94 basis functions, 198 primitive gaussians, 109 cartesian basis functions
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16 alpha electrons 16 beta electrons
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nuclear repulsion energy 107.5175357906 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 05:24:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 94 RedAO= T EigKep= 5.12D-03 NBF= 35 13 18 28
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NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 35 13 18 28
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Leave Link 302 at Wed Mar 27 05:24:15 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 05:24:15 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -546.996996642374
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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) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
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(B2) (A1) (B1) (A2) (B2) (A1)
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Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A2)
|
|
(B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1)
|
|
(B1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B2)
|
|
(B1) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2)
|
|
(B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1)
|
|
(A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1)
|
|
(B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Wed Mar 27 05:24:15 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=12572925.
|
|
IVT= 55835 IEndB= 55835 NGot= 33554432 MDV= 28416556
|
|
LenX= 28416556 LenY= 28404234
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -547.095650504174
|
|
DIIS: error= 5.85D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -547.095650504174 IErMin= 1 ErrMin= 5.85D-02
|
|
ErrMax= 5.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-01 BMatP= 4.96D-01
|
|
IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.414 Goal= None Shift= 0.000
|
|
GapD= 0.414 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=4.57D-03 MaxDP=1.04D-01 OVMax= 1.97D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -547.176862340170 Delta-E= -0.081211835996 Rises=F Damp=F
|
|
DIIS: error= 3.79D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -547.176862340170 IErMin= 2 ErrMin= 3.79D-02
|
|
ErrMax= 3.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-01 BMatP= 4.96D-01
|
|
IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01
|
|
Coeff-Com: 0.334D+00 0.666D+00
|
|
Coeff-En: 0.318D+00 0.682D+00
|
|
Coeff: 0.328D+00 0.672D+00
|
|
Gap= 0.527 Goal= None Shift= 0.000
|
|
RMSDP=2.24D-03 MaxDP=3.99D-02 DE=-8.12D-02 OVMax= 1.12D-01
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -547.278503921626 Delta-E= -0.101641581456 Rises=F Damp=F
|
|
DIIS: error= 1.27D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -547.278503921626 IErMin= 3 ErrMin= 1.27D-02
|
|
ErrMax= 1.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-02 BMatP= 1.63D-01
|
|
IDIUse=3 WtCom= 8.73D-01 WtEn= 1.27D-01
|
|
Coeff-Com: -0.299D-01 0.171D+00 0.859D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.261D-01 0.149D+00 0.877D+00
|
|
Gap= 0.502 Goal= None Shift= 0.000
|
|
RMSDP=6.41D-04 MaxDP=2.30D-02 DE=-1.02D-01 OVMax= 2.83D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -547.285354667769 Delta-E= -0.006850746143 Rises=F Damp=F
|
|
DIIS: error= 1.57D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -547.285354667769 IErMin= 4 ErrMin= 1.57D-03
|
|
ErrMax= 1.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.00D-02
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.57D-02
|
|
Coeff-Com: 0.329D-02-0.620D-01-0.144D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.324D-02-0.611D-01-0.141D+00 0.120D+01
|
|
Gap= 0.505 Goal= None Shift= 0.000
|
|
RMSDP=1.71D-04 MaxDP=6.23D-03 DE=-6.85D-03 OVMax= 5.75D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -547.285590645884 Delta-E= -0.000235978115 Rises=F Damp=F
|
|
DIIS: error= 3.66D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -547.285590645884 IErMin= 5 ErrMin= 3.66D-04
|
|
ErrMax= 3.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 1.64D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03
|
|
Coeff-Com: 0.178D-02 0.374D-02-0.288D-01-0.365D+00 0.139D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.177D-02 0.373D-02-0.287D-01-0.363D+00 0.139D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=6.45D-05 MaxDP=1.87D-03 DE=-2.36D-04 OVMax= 2.96D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -547.285617237070 Delta-E= -0.000026591186 Rises=F Damp=F
|
|
DIIS: error= 9.63D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -547.285617237070 IErMin= 6 ErrMin= 9.63D-05
|
|
ErrMax= 9.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-07 BMatP= 7.54D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01
|
|
Coeff: -0.705D-03 0.253D-02 0.174D-01 0.331D-01-0.407D+00 0.135D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-05 MaxDP=2.02D-04 DE=-2.66D-05 OVMax= 6.98D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -547.285618667294 Delta-E= -0.000001430224 Rises=F Damp=F
|
|
DIIS: error= 1.90D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -547.285618667294 IErMin= 7 ErrMin= 1.90D-05
|
|
ErrMax= 1.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-08 BMatP= 4.13D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00
|
|
Coeff-Com: 0.119D+01
|
|
Coeff: 0.339D-04-0.692D-03-0.967D-03 0.142D-01-0.159D-01-0.190D+00
|
|
Coeff: 0.119D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=2.77D-06 MaxDP=1.11D-04 DE=-1.43D-06 OVMax= 1.03D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -547.285618711961 Delta-E= -0.000000044667 Rises=F Damp=F
|
|
DIIS: error= 2.48D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -547.285618711961 IErMin= 8 ErrMin= 2.48D-06
|
|
ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-10 BMatP= 1.96D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01
|
|
Coeff-Com: 0.205D-01 0.101D+01
|
|
Coeff: 0.149D-04-0.844D-04-0.455D-03-0.104D-02 0.107D-01-0.440D-01
|
|
Coeff: 0.205D-01 0.101D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=3.97D-07 MaxDP=1.52D-05 DE=-4.47D-08 OVMax= 1.65D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -547.285618713066 Delta-E= -0.000000001105 Rises=F Damp=F
|
|
DIIS: error= 8.16D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -547.285618713066 IErMin= 9 ErrMin= 8.16D-07
|
|
ErrMax= 8.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-11 BMatP= 5.53D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02
|
|
Coeff-Com: -0.607D-01-0.829D-01 0.113D+01
|
|
Coeff: -0.363D-06 0.225D-04 0.201D-04-0.542D-03 0.129D-02 0.867D-02
|
|
Coeff: -0.607D-01-0.829D-01 0.113D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=1.76D-07 MaxDP=8.95D-06 DE=-1.10D-09 OVMax= 4.52D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -547.285618713156 Delta-E= -0.000000000090 Rises=F Damp=F
|
|
DIIS: error= 2.06D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -547.285618713156 IErMin=10 ErrMin= 2.06D-07
|
|
ErrMax= 2.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 3.66D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03
|
|
Coeff-Com: 0.102D-01-0.221D-01-0.204D+00 0.122D+01
|
|
Coeff: -0.805D-06 0.217D-05 0.238D-04 0.835D-04-0.644D-03 0.386D-03
|
|
Coeff: 0.102D-01-0.221D-01-0.204D+00 0.122D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=3.08D-08 MaxDP=1.30D-06 DE=-8.97D-11 OVMax= 1.22D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -547.285618713162 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 5.93D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -547.285618713162 IErMin=11 ErrMin= 5.93D-08
|
|
ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-13 BMatP= 2.23D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03
|
|
Coeff-Com: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01
|
|
Coeff: 0.120D-06-0.282D-05-0.378D-05 0.444D-04-0.516D-04-0.969D-03
|
|
Coeff: 0.472D-02 0.160D-01-0.100D+00-0.139D+00 0.122D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=1.03D-08 MaxDP=3.56D-07 DE=-6.71D-12 OVMax= 5.00D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -547.285618713163 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.92D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -547.285618713163 IErMin=12 ErrMin= 1.92D-08
|
|
ErrMax= 1.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-14 BMatP= 3.01D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03
|
|
Coeff-Com: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01
|
|
Coeff: -0.681D-07 0.979D-06 0.148D-05-0.223D-04 0.393D-04 0.415D-03
|
|
Coeff: -0.275D-02-0.307D-02 0.520D-01-0.463D-01-0.462D+00 0.146D+01
|
|
Gap= 0.506 Goal= None Shift= 0.000
|
|
RMSDP=2.93D-09 MaxDP=7.20D-08 DE=-1.02D-12 OVMax= 1.83D-07
|
|
|
|
SCF Done: E(ROHF) = -547.285618713 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.29D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.468504617733D+02 PE=-1.515555279215D+03 EE= 3.139016629383D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Wed Mar 27 05:24:17 2019, MaxMem= 33554432 cpu: 1.3
|
|
(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= 1.10D-01 ExpMax= 3.74D+05 ExpMxC= 1.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 5.22D-04
|
|
Largest core mixing into a valence orbital is 1.20D-04
|
|
Largest valence mixing into a core orbital is 5.22D-04
|
|
Largest core mixing into a valence orbital is 1.20D-04
|
|
Range of M.O.s used for correlation: 8 94
|
|
NBasis= 94 NAE= 16 NBE= 16 NFC= 7 NFV= 0
|
|
NROrb= 87 NOA= 9 NOB= 9 NVA= 78 NVB= 78
|
|
Singles contribution to E2= -0.1188378348D-14
|
|
Leave Link 801 at Wed Mar 27 05:24:18 2019, MaxMem= 33554432 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 33128059
|
|
LASXX= 693038 LTotXX= 693038 LenRXX= 1421199
|
|
LTotAB= 728161 MaxLAS= 2857950 LenRXY= 0
|
|
NonZer= 2114237 LenScr= 3670016 LnRSAI= 2857950
|
|
LnScr1= 4718592 LExtra= 0 Total= 12667757
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(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= 9 LenV= 33128059
|
|
LASXX= 693038 LTotXX= 693038 LenRXX= 1277616
|
|
LTotAB= 584578 MaxLAS= 2857950 LenRXY= 0
|
|
NonZer= 1970654 LenScr= 3604480 LnRSAI= 2857950
|
|
LnScr1= 4718592 LExtra= 0 Total= 12458638
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
(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 = 0.2757993126D-01 E2= -0.8812927481D-01
|
|
alpha-beta T2 = 0.1429478551D+00 E2= -0.4826759510D+00
|
|
beta-beta T2 = 0.2757993126D-01 E2= -0.8812927481D-01
|
|
ANorm= 0.1094581069D+01
|
|
E2 = -0.6589345006D+00 EUMP2 = -0.54794455321381D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.54728561871D+03 E(PMP2)= -0.54794455321D+03
|
|
Leave Link 804 at Wed Mar 27 05:24:23 2019, MaxMem= 33554432 cpu: 4.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 7 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=12518584.
|
|
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= 4465 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= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
MP4(R+Q)= -0.53256008D-03
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.1483745D-01 conv= 1.00D-05.
|
|
RLE energy= -0.6417696477
|
|
E3= 0.18156506D-01 EROMP3= -0.54792639671D+03
|
|
E4(SDQ)= -0.15794211D-01 ROMP4(SDQ)= -0.54794219092D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.64131055 E(Corr)= -547.92692927
|
|
NORM(A)= 0.10876255D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 9.1974141D-01 conv= 1.00D-05.
|
|
RLE energy= -0.6343950247
|
|
DE(Corr)= -0.62416577 E(CORR)= -547.90978448 Delta= 1.71D-02
|
|
NORM(A)= 0.10852957D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.0306520D-01 conv= 1.00D-05.
|
|
RLE energy= -0.6451793607
|
|
DE(Corr)= -0.63606309 E(CORR)= -547.92168180 Delta=-1.19D-02
|
|
NORM(A)= 0.10898552D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.1415688D-01 conv= 1.00D-05.
|
|
RLE energy= -0.6523016928
|
|
DE(Corr)= -0.63546836 E(CORR)= -547.92108707 Delta= 5.95D-04
|
|
NORM(A)= 0.11050421D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.2764157D-01 conv= 1.00D-05.
|
|
RLE energy= -0.6509997358
|
|
DE(Corr)= -0.65708273 E(CORR)= -547.94270145 Delta=-2.16D-02
|
|
NORM(A)= 0.11004213D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.8268963D-02 conv= 1.00D-05.
|
|
RLE energy= -0.6511864046
|
|
DE(Corr)= -0.65002013 E(CORR)= -547.93563885 Delta= 7.06D-03
|
|
NORM(A)= 0.11016663D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.3600012D-03 conv= 1.00D-05.
|
|
RLE energy= -0.6512024139
|
|
DE(Corr)= -0.65121266 E(CORR)= -547.93683137 Delta=-1.19D-03
|
|
NORM(A)= 0.11017790D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.8866296D-03 conv= 1.00D-05.
|
|
RLE energy= -0.6512104282
|
|
DE(Corr)= -0.65120853 E(CORR)= -547.93682725 Delta= 4.12D-06
|
|
NORM(A)= 0.11017850D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 7.0440917D-04 conv= 1.00D-05.
|
|
RLE energy= -0.6512056370
|
|
DE(Corr)= -0.65120024 E(CORR)= -547.93681896 Delta= 8.29D-06
|
|
NORM(A)= 0.11017855D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 2.0949152D-04 conv= 1.00D-05.
|
|
RLE energy= -0.6512052369
|
|
DE(Corr)= -0.65120559 E(CORR)= -547.93682431 Delta=-5.35D-06
|
|
NORM(A)= 0.11017850D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.1172963D-04 conv= 1.00D-05.
|
|
RLE energy= -0.6512050561
|
|
DE(Corr)= -0.65120452 E(CORR)= -547.93682323 Delta= 1.07D-06
|
|
NORM(A)= 0.11017854D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.1040758D-05 conv= 1.00D-05.
|
|
RLE energy= -0.6512056369
|
|
DE(Corr)= -0.65120564 E(CORR)= -547.93682435 Delta=-1.12D-06
|
|
NORM(A)= 0.11017858D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.4966524D-05 conv= 1.00D-05.
|
|
RLE energy= -0.6512055130
|
|
DE(Corr)= -0.65120546 E(CORR)= -547.93682418 Delta= 1.73D-07
|
|
NORM(A)= 0.11017860D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 8.0852816D-06 conv= 1.00D-05.
|
|
RLE energy= -0.6512056661
|
|
DE(Corr)= -0.65120564 E(CORR)= -547.93682436 Delta=-1.79D-07
|
|
NORM(A)= 0.11017862D+01
|
|
Iteration Nr. 15
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.3039532D-06 conv= 1.00D-05.
|
|
RLE energy= -0.6512056553
|
|
DE(Corr)= -0.65120563 E(CORR)= -547.93682434 Delta= 1.35D-08
|
|
NORM(A)= 0.11017863D+01
|
|
CI/CC converged in 15 iterations to DelEn= 1.35D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05
|
|
Largest amplitude= 9.21D-02
|
|
Time for triples= 183.49 seconds.
|
|
T4(CCSD)= -0.36733200D-01
|
|
T5(CCSD)= 0.27050056D-02
|
|
CCSD(T)= -0.54797085254D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 05:39:07 2019, MaxMem= 33554432 cpu: 212.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
|
|
(B2) (A1) (B1) (B2) (A2) (A1)
|
|
Virtual (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A2)
|
|
(B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1)
|
|
(B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B1)
|
|
(B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (B2)
|
|
(B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1)
|
|
(A1) (B1) (A2) (B2) (B2) (A1) (A2) (B2) (A1) (B1)
|
|
(B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -92.17960 -20.62220 -20.62217 -9.15956 -6.84092
|
|
Alpha occ. eigenvalues -- -6.84014 -6.83842 -1.49572 -1.39372 -0.86933
|
|
Alpha occ. eigenvalues -- -0.69475 -0.68844 -0.65864 -0.53928 -0.51559
|
|
Alpha occ. eigenvalues -- -0.49230
|
|
Alpha virt. eigenvalues -- 0.01339 0.20011 0.20761 0.36444 0.37668
|
|
Alpha virt. eigenvalues -- 0.43856 0.46521 0.53429 0.56977 0.62807
|
|
Alpha virt. eigenvalues -- 0.66062 0.69192 0.80139 0.80283 0.87501
|
|
Alpha virt. eigenvalues -- 0.88754 0.97403 1.13759 1.37004 1.46968
|
|
Alpha virt. eigenvalues -- 1.51569 1.53309 1.60314 1.65001 1.69026
|
|
Alpha virt. eigenvalues -- 1.72397 1.75051 1.79531 1.81360 1.84278
|
|
Alpha virt. eigenvalues -- 1.86159 1.95006 2.05128 2.10038 2.15314
|
|
Alpha virt. eigenvalues -- 2.16965 2.18728 2.41720 2.57427 2.60193
|
|
Alpha virt. eigenvalues -- 2.65118 2.68081 2.74726 2.86904 2.92038
|
|
Alpha virt. eigenvalues -- 4.08106 4.17289 4.21210 4.23231 4.35645
|
|
Alpha virt. eigenvalues -- 5.15728 5.51340 5.51820 5.52227 5.52842
|
|
Alpha virt. eigenvalues -- 5.53533 5.60376 5.60503 5.64949 5.70307
|
|
Alpha virt. eigenvalues -- 5.79970 5.84238 5.86065 6.00382 6.15424
|
|
Alpha virt. eigenvalues -- 6.22734 6.70934 6.74785 6.76557 6.78864
|
|
Alpha virt. eigenvalues -- 7.12221 7.12783 7.16639 7.23299 7.38895
|
|
Alpha virt. eigenvalues -- 7.40706 9.33341 9.87090
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -92.17960 -20.62220 -20.62217 -9.15956 -6.84092
|
|
1 1 S 1S 0.99925 0.00000 0.00006 -0.27691 0.00000
|
|
2 2S 0.00314 0.00000 0.00059 0.98726 0.00000
|
|
3 3S 0.00025 0.00000 0.00197 -0.00824 0.00000
|
|
4 4S -0.00060 0.00000 -0.00095 0.06828 0.00000
|
|
5 5S 0.00001 0.00000 -0.00140 0.00070 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.97103
|
|
7 6PY 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00010 0.00000 0.00008 -0.00632 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00604
|
|
10 7PY 0.00000 0.00200 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00008 0.00000 -0.00081 0.00151 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.06220
|
|
13 8PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00008 0.00000 -0.00010 -0.00201 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00170
|
|
16 9PY 0.00000 -0.00045 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00067 -0.00012 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00025 0.00031 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00065
|
|
20 10D-1 0.00000 -0.00088 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00003 0.00000 -0.00039 0.00031 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00006 -0.00044 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00077
|
|
25 11D-1 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00001 0.00000 -0.00054 0.00007 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00034 0.00011 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
30 12F-1 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00001 0.00000 0.00051 0.00010 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
34 12F-3 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.69079 0.69078 -0.00024 0.00000
|
|
36 2S 0.00000 -0.00603 -0.00613 0.00045 0.00000
|
|
37 3S 0.00000 0.03060 0.03060 0.00005 0.00000
|
|
38 4S -0.00005 0.00142 0.00223 0.00101 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
40 5PY 0.00000 -0.00115 -0.00112 -0.00022 0.00000
|
|
41 5PZ 0.00000 0.00059 0.00058 0.00015 0.00000
|
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
43 6PY 0.00001 0.00107 0.00102 -0.00060 0.00000
|
|
44 6PZ 0.00000 -0.00057 -0.00053 0.00031 0.00000
|
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
46 7PY 0.00002 -0.00003 -0.00044 -0.00053 0.00000
|
|
47 7PZ -0.00002 0.00012 0.00002 0.00038 0.00000
|
|
48 8D 0 0.00000 0.00003 0.00004 0.00000 0.00000
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
50 8D-1 0.00000 -0.00006 -0.00006 -0.00003 0.00000
|
|
51 8D+2 0.00000 -0.00009 -0.00009 -0.00002 0.00000
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
53 9D 0 0.00000 0.00010 0.00006 -0.00008 0.00000
|
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
55 9D-1 0.00000 0.00028 0.00030 -0.00016 0.00000
|
|
56 9D+2 0.00000 0.00021 0.00019 -0.00018 0.00000
|
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
58 10F 0 0.00000 0.00002 0.00005 -0.00003 0.00000
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
60 10F-1 0.00000 0.00000 0.00002 0.00001 0.00000
|
|
61 10F+2 -0.00001 0.00004 0.00006 -0.00004 0.00000
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
64 10F-3 0.00000 -0.00004 -0.00003 0.00004 0.00000
|
|
65 3 O 1S 0.00000 -0.69079 0.69078 -0.00024 0.00000
|
|
66 2S 0.00000 0.00603 -0.00613 0.00045 0.00000
|
|
67 3S 0.00000 -0.03060 0.03060 0.00005 0.00000
|
|
68 4S -0.00005 -0.00142 0.00223 0.00101 0.00000
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
70 5PY 0.00000 -0.00115 0.00112 0.00022 0.00000
|
|
71 5PZ 0.00000 -0.00059 0.00058 0.00015 0.00000
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
73 6PY -0.00001 0.00107 -0.00102 0.00060 0.00000
|
|
74 6PZ 0.00000 0.00057 -0.00053 0.00031 0.00000
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
76 7PY -0.00002 -0.00003 0.00044 0.00053 0.00000
|
|
77 7PZ -0.00002 -0.00012 0.00002 0.00038 0.00000
|
|
78 8D 0 0.00000 -0.00003 0.00004 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
80 8D-1 0.00000 -0.00006 0.00006 0.00003 0.00000
|
|
81 8D+2 0.00000 0.00009 -0.00009 -0.00002 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
83 9D 0 0.00000 -0.00010 0.00006 -0.00008 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
85 9D-1 0.00000 0.00028 -0.00030 0.00016 0.00000
|
|
86 9D+2 0.00000 -0.00021 0.00019 -0.00018 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00023
|
|
88 10F 0 0.00000 -0.00002 0.00005 -0.00003 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
90 10F-1 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
91 10F+2 -0.00001 -0.00004 0.00006 -0.00004 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
94 10F-3 0.00000 -0.00004 0.00003 -0.00004 0.00000
|
|
6 7 8 9 10
|
|
(B2)--O (A1)--O (A1)--O (B2)--O (A1)--O
|
|
Eigenvalues -- -6.84014 -6.83842 -1.49572 -1.39372 -0.86933
|
|
1 1 S 1S 0.00000 -0.00206 0.04485 0.00000 0.05953
|
|
2 2S 0.00000 0.00947 -0.17032 0.00000 -0.21960
|
|
3 3S 0.00000 0.00144 0.31413 0.00000 0.48041
|
|
4 4S 0.00000 -0.00252 0.04251 0.00000 0.07959
|
|
5 5S 0.00000 0.00190 0.06623 0.00000 0.16874
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.97105 0.00000 0.00000 -0.12001 0.00000
|
|
8 6PZ 0.00000 0.97199 0.05908 0.00000 -0.03482
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.00699 0.00000 0.00000 0.16442 0.00000
|
|
11 7PZ 0.00000 -0.00558 -0.07699 0.00000 0.09444
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.06184 0.00000 0.00000 0.09601 0.00000
|
|
14 8PZ 0.00000 0.05974 -0.04611 0.00000 0.02904
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00016 0.00000 0.00000 0.01236 0.00000
|
|
17 9PZ 0.00000 0.00072 0.00224 0.00000 0.05284
|
|
18 10D 0 0.00000 0.00090 -0.00654 0.00000 0.00542
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00182 0.00000 0.00000 -0.03547 0.00000
|
|
21 10D+2 0.00000 -0.00035 -0.02039 0.00000 0.02167
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00115 -0.00587 0.00000 -0.00063
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.00168 0.00000 0.00000 -0.05539 0.00000
|
|
26 11D+2 0.00000 -0.00014 -0.03801 0.00000 0.00223
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.00013 0.01196 0.00000 0.00027
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 -0.00015 0.00000 0.00000 0.00345 0.00000
|
|
31 12F+2 0.00000 0.00004 0.01691 0.00000 -0.00073
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 -0.00004 0.00000 0.00000 -0.00897 0.00000
|
|
35 2 O 1S -0.00058 0.00035 -0.12268 -0.14195 0.08962
|
|
36 2S 0.00089 -0.00026 0.29604 0.34785 -0.22949
|
|
37 3S 0.00036 -0.00014 0.07882 0.09336 -0.06830
|
|
38 4S 0.00248 -0.00182 0.15479 0.19415 -0.20544
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00054 0.00035 -0.04703 -0.03605 -0.09568
|
|
41 5PZ 0.00041 -0.00001 0.02528 0.02677 0.07369
|
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6PY -0.00081 0.00074 -0.06348 -0.05241 -0.11787
|
|
44 6PZ 0.00057 -0.00007 0.03331 0.03826 0.09332
|
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 7PY -0.00112 0.00103 -0.01455 -0.00836 -0.07089
|
|
47 7PZ 0.00057 -0.00020 0.00589 0.00859 0.04819
|
|
48 8D 0 0.00002 0.00005 -0.00066 -0.00030 -0.00024
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 8D-1 -0.00007 -0.00001 -0.00368 -0.00366 -0.00390
|
|
51 8D+2 -0.00005 0.00002 -0.00348 -0.00300 -0.00258
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D 0 -0.00006 0.00013 -0.00266 -0.00060 -0.00107
|
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 9D-1 -0.00011 0.00013 -0.00852 -0.01032 -0.01199
|
|
56 9D+2 0.00000 0.00034 -0.00855 -0.00740 -0.00742
|
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F 0 -0.00004 0.00004 -0.00152 -0.00164 -0.00142
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 -0.00001 0.00008 0.00017 -0.00087 -0.00064
|
|
61 10F+2 -0.00004 0.00011 -0.00234 -0.00237 -0.00189
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 0.00001 -0.00005 0.00189 0.00111 0.00087
|
|
65 3 O 1S 0.00058 0.00035 -0.12268 0.14195 0.08962
|
|
66 2S -0.00089 -0.00026 0.29604 -0.34785 -0.22949
|
|
67 3S -0.00036 -0.00014 0.07882 -0.09336 -0.06830
|
|
68 4S -0.00248 -0.00182 0.15479 -0.19415 -0.20544
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY -0.00054 -0.00035 0.04703 -0.03605 0.09568
|
|
71 5PZ -0.00041 -0.00001 0.02528 -0.02677 0.07369
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY -0.00081 -0.00074 0.06348 -0.05241 0.11787
|
|
74 6PZ -0.00057 -0.00007 0.03331 -0.03826 0.09332
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY -0.00112 -0.00103 0.01455 -0.00836 0.07089
|
|
77 7PZ -0.00057 -0.00020 0.00589 -0.00859 0.04819
|
|
78 8D 0 -0.00002 0.00005 -0.00066 0.00030 -0.00024
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 -0.00007 0.00001 0.00368 -0.00366 0.00390
|
|
81 8D+2 0.00005 0.00002 -0.00348 0.00300 -0.00258
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00006 0.00013 -0.00266 0.00060 -0.00107
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 -0.00011 -0.00013 0.00852 -0.01032 0.01199
|
|
86 9D+2 0.00000 0.00034 -0.00855 0.00740 -0.00742
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00004 0.00004 -0.00152 0.00164 -0.00142
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 -0.00001 -0.00008 -0.00017 -0.00087 0.00064
|
|
91 10F+2 0.00004 0.00011 -0.00234 0.00237 -0.00189
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00001 0.00005 -0.00189 0.00111 -0.00087
|
|
11 12 13 14 15
|
|
(B2)--O (A1)--O (B1)--O (B2)--O (A2)--O
|
|
Eigenvalues -- -0.69475 -0.68844 -0.65864 -0.53928 -0.51559
|
|
1 1 S 1S 0.00000 0.00714 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02929 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.05569 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00453 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.16623 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.16291 0.00000 0.00000
|
|
7 6PY -0.15503 0.00000 0.00000 0.00904 0.00000
|
|
8 6PZ 0.00000 -0.16094 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.34773 0.00000 0.00000
|
|
10 7PY 0.26454 0.00000 0.00000 -0.01479 0.00000
|
|
11 7PZ 0.00000 0.31043 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.14278 0.00000 0.00000
|
|
13 8PY 0.14788 0.00000 0.00000 -0.01252 0.00000
|
|
14 8PZ 0.00000 0.14980 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.12695 0.00000 0.00000
|
|
16 9PY 0.00211 0.00000 0.00000 0.05401 0.00000
|
|
17 9PZ 0.00000 0.08077 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.03299 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.03653 0.00000 0.00000
|
|
20 10D-1 -0.00847 0.00000 0.00000 0.06963 0.00000
|
|
21 10D+2 0.00000 -0.02026 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.11136
|
|
23 11D 0 0.00000 -0.04019 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.03758 0.00000 0.00000
|
|
25 11D-1 -0.04357 0.00000 0.00000 0.07929 0.00000
|
|
26 11D+2 0.00000 -0.00468 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.09010
|
|
28 12F 0 0.00000 0.00124 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
30 12F-1 -0.00746 0.00000 0.00000 -0.03914 0.00000
|
|
31 12F+2 0.00000 -0.00322 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.03004
|
|
33 12F+3 0.00000 0.00000 -0.02094 0.00000 0.00000
|
|
34 12F-3 -0.00763 0.00000 0.00000 -0.01018 0.00000
|
|
35 2 O 1S 0.05604 -0.02205 0.00000 -0.00294 0.00000
|
|
36 2S -0.14404 0.05661 0.00000 0.01209 0.00000
|
|
37 3S -0.04634 0.01903 0.00000 0.00361 0.00000
|
|
38 4S -0.17273 0.05202 0.00000 0.01705 0.00000
|
|
39 5PX 0.00000 0.00000 0.17635 0.00000 0.23532
|
|
40 5PY -0.14470 0.15651 0.00000 0.18691 0.00000
|
|
41 5PZ 0.15509 0.10684 0.00000 0.17046 0.00000
|
|
42 6PX 0.00000 0.00000 0.23317 0.00000 0.30324
|
|
43 6PY -0.18254 0.20365 0.00000 0.23833 0.00000
|
|
44 6PZ 0.19593 0.13971 0.00000 0.22107 0.00000
|
|
45 7PX 0.00000 0.00000 0.15312 0.00000 0.24878
|
|
46 7PY -0.10619 0.13564 0.00000 0.17262 0.00000
|
|
47 7PZ 0.12309 0.08589 0.00000 0.17415 0.00000
|
|
48 8D 0 0.00031 0.00454 0.00000 0.00407 0.00000
|
|
49 8D+1 0.00000 0.00000 0.00306 0.00000 0.00304
|
|
50 8D-1 -0.00660 -0.00080 0.00000 0.00005 0.00000
|
|
51 8D+2 -0.00410 0.00455 0.00000 0.00382 0.00000
|
|
52 8D-2 0.00000 0.00000 -0.00576 0.00000 -0.00493
|
|
53 9D 0 0.00116 0.01848 0.00000 0.01640 0.00000
|
|
54 9D+1 0.00000 0.00000 0.01307 0.00000 0.01370
|
|
55 9D-1 -0.01998 -0.00169 0.00000 -0.00478 0.00000
|
|
56 9D+2 -0.01143 0.01739 0.00000 0.01216 0.00000
|
|
57 9D-2 0.00000 0.00000 -0.02245 0.00000 -0.02158
|
|
58 10F 0 -0.00251 0.00166 0.00000 0.00032 0.00000
|
|
59 10F+1 0.00000 0.00000 -0.00048 0.00000 -0.00004
|
|
60 10F-1 -0.00177 -0.00452 0.00000 -0.00321 0.00000
|
|
61 10F+2 -0.00340 0.00149 0.00000 0.00026 0.00000
|
|
62 10F-2 0.00000 0.00000 -0.00349 0.00000 -0.00337
|
|
63 10F+3 0.00000 0.00000 -0.00346 0.00000 -0.00241
|
|
64 10F-3 0.00138 -0.00288 0.00000 -0.00096 0.00000
|
|
65 3 O 1S -0.05604 -0.02205 0.00000 0.00294 0.00000
|
|
66 2S 0.14404 0.05661 0.00000 -0.01209 0.00000
|
|
67 3S 0.04634 0.01903 0.00000 -0.00361 0.00000
|
|
68 4S 0.17273 0.05202 0.00000 -0.01705 0.00000
|
|
69 5PX 0.00000 0.00000 0.17635 0.00000 -0.23532
|
|
70 5PY -0.14470 -0.15651 0.00000 0.18691 0.00000
|
|
71 5PZ -0.15509 0.10684 0.00000 -0.17046 0.00000
|
|
72 6PX 0.00000 0.00000 0.23317 0.00000 -0.30324
|
|
73 6PY -0.18254 -0.20365 0.00000 0.23833 0.00000
|
|
74 6PZ -0.19593 0.13971 0.00000 -0.22107 0.00000
|
|
75 7PX 0.00000 0.00000 0.15312 0.00000 -0.24878
|
|
76 7PY -0.10619 -0.13564 0.00000 0.17262 0.00000
|
|
77 7PZ -0.12309 0.08589 0.00000 -0.17415 0.00000
|
|
78 8D 0 -0.00031 0.00454 0.00000 -0.00407 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00306 0.00000 -0.00304
|
|
80 8D-1 -0.00660 0.00080 0.00000 0.00005 0.00000
|
|
81 8D+2 0.00410 0.00455 0.00000 -0.00382 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00576 0.00000 -0.00493
|
|
83 9D 0 -0.00116 0.01848 0.00000 -0.01640 0.00000
|
|
84 9D+1 0.00000 0.00000 0.01307 0.00000 -0.01370
|
|
85 9D-1 -0.01998 0.00169 0.00000 -0.00478 0.00000
|
|
86 9D+2 0.01143 0.01739 0.00000 -0.01216 0.00000
|
|
87 9D-2 0.00000 0.00000 0.02245 0.00000 -0.02158
|
|
88 10F 0 0.00251 0.00166 0.00000 -0.00032 0.00000
|
|
89 10F+1 0.00000 0.00000 -0.00048 0.00000 0.00004
|
|
90 10F-1 -0.00177 0.00452 0.00000 -0.00321 0.00000
|
|
91 10F+2 0.00340 0.00149 0.00000 -0.00026 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00349 0.00000 -0.00337
|
|
93 10F+3 0.00000 0.00000 -0.00346 0.00000 0.00241
|
|
94 10F-3 0.00138 0.00288 0.00000 -0.00096 0.00000
|
|
16 17 18 19 20
|
|
(A1)--O (B1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- -0.49230 0.01339 0.20011 0.20761 0.36444
|
|
1 1 S 1S 0.02269 0.00000 0.01638 0.00000 0.00000
|
|
2 2S -0.09559 0.00000 -0.09275 0.00000 0.00000
|
|
3 3S 0.17321 0.00000 0.07585 0.00000 0.00000
|
|
4 4S 0.02576 0.00000 -0.03299 0.00000 0.00000
|
|
5 5S 0.45191 0.00000 1.64559 0.00000 0.00000
|
|
6 6PX 0.00000 -0.18177 0.00000 0.00000 0.14280
|
|
7 6PY 0.00000 0.00000 0.00000 -0.07886 0.00000
|
|
8 6PZ -0.13221 0.00000 0.07500 0.00000 0.00000
|
|
9 7PX 0.00000 0.44053 0.00000 0.00000 -1.12360
|
|
10 7PY 0.00000 0.00000 0.00000 0.40439 0.00000
|
|
11 7PZ 0.27126 0.00000 -0.29581 0.00000 0.00000
|
|
12 8PX 0.00000 0.17100 0.00000 0.00000 -0.05387
|
|
13 8PY 0.00000 0.00000 0.00000 0.05377 0.00000
|
|
14 8PZ 0.13262 0.00000 -0.06600 0.00000 0.00000
|
|
15 9PX 0.00000 0.55100 0.00000 0.00000 1.41735
|
|
16 9PY 0.00000 0.00000 0.00000 1.70588 0.00000
|
|
17 9PZ 0.08793 0.00000 -1.21866 0.00000 0.00000
|
|
18 10D 0 0.06255 0.00000 -0.14415 0.00000 0.00000
|
|
19 10D+1 0.00000 0.08811 0.00000 0.00000 0.09746
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.10210 0.00000
|
|
21 10D+2 0.06452 0.00000 0.03542 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.05957 0.00000 -0.03740 0.00000 0.00000
|
|
24 11D+1 0.00000 0.04757 0.00000 0.00000 0.04127
|
|
25 11D-1 0.00000 0.00000 0.00000 0.11632 0.00000
|
|
26 11D+2 0.09162 0.00000 0.11125 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.01210 0.00000 0.01512 0.00000 0.00000
|
|
29 12F+1 0.00000 -0.00485 0.00000 0.00000 0.00013
|
|
30 12F-1 0.00000 0.00000 0.00000 0.02110 0.00000
|
|
31 12F+2 -0.00762 0.00000 0.01130 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.02021 0.00000 0.00000 -0.00273
|
|
34 12F-3 0.00000 0.00000 0.00000 -0.01058 0.00000
|
|
35 2 O 1S 0.00392 0.00000 0.05633 0.05305 0.00000
|
|
36 2S -0.00252 0.00000 -0.07487 -0.05055 0.00000
|
|
37 3S -0.00015 0.00000 -0.03057 -0.02697 0.00000
|
|
38 4S -0.03432 0.00000 -0.91412 -1.06101 0.00000
|
|
39 5PX 0.00000 -0.17400 0.00000 0.00000 0.00769
|
|
40 5PY 0.03996 0.00000 0.11415 -0.00355 0.00000
|
|
41 5PZ -0.20714 0.00000 0.02535 -0.09951 0.00000
|
|
42 6PX 0.00000 -0.20837 0.00000 0.00000 0.01856
|
|
43 6PY 0.04963 0.00000 0.15713 0.04096 0.00000
|
|
44 6PZ -0.26371 0.00000 -0.00375 -0.14040 0.00000
|
|
45 7PX 0.00000 -0.33052 0.00000 0.00000 -0.08208
|
|
46 7PY 0.04160 0.00000 0.52447 0.19249 0.00000
|
|
47 7PZ -0.22645 0.00000 -0.00611 -0.36118 0.00000
|
|
48 8D 0 -0.00074 0.00000 -0.00267 0.00176 0.00000
|
|
49 8D+1 0.00000 0.00162 0.00000 0.00000 -0.00180
|
|
50 8D-1 0.00420 0.00000 -0.00016 -0.00148 0.00000
|
|
51 8D+2 0.00168 0.00000 -0.00194 0.00112 0.00000
|
|
52 8D-2 0.00000 -0.00177 0.00000 0.00000 0.00369
|
|
53 9D 0 -0.00896 0.00000 -0.00397 0.01193 0.00000
|
|
54 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00732
|
|
55 9D-1 0.01626 0.00000 0.02400 0.02215 0.00000
|
|
56 9D+2 0.00431 0.00000 0.03156 0.02052 0.00000
|
|
57 9D-2 0.00000 0.00303 0.00000 0.00000 0.02177
|
|
58 10F 0 0.00085 0.00000 0.00113 0.00156 0.00000
|
|
59 10F+1 0.00000 0.00059 0.00000 0.00000 0.00019
|
|
60 10F-1 0.00235 0.00000 0.00055 -0.00012 0.00000
|
|
61 10F+2 0.00159 0.00000 0.00289 0.00147 0.00000
|
|
62 10F-2 0.00000 0.00026 0.00000 0.00000 -0.00008
|
|
63 10F+3 0.00000 0.00024 0.00000 0.00000 0.00041
|
|
64 10F-3 -0.00053 0.00000 -0.00266 -0.00086 0.00000
|
|
65 3 O 1S 0.00392 0.00000 0.05633 -0.05305 0.00000
|
|
66 2S -0.00252 0.00000 -0.07487 0.05055 0.00000
|
|
67 3S -0.00015 0.00000 -0.03057 0.02697 0.00000
|
|
68 4S -0.03432 0.00000 -0.91412 1.06101 0.00000
|
|
69 5PX 0.00000 -0.17400 0.00000 0.00000 0.00769
|
|
70 5PY -0.03996 0.00000 -0.11415 -0.00355 0.00000
|
|
71 5PZ -0.20714 0.00000 0.02535 0.09951 0.00000
|
|
72 6PX 0.00000 -0.20837 0.00000 0.00000 0.01856
|
|
73 6PY -0.04963 0.00000 -0.15713 0.04096 0.00000
|
|
74 6PZ -0.26371 0.00000 -0.00375 0.14040 0.00000
|
|
75 7PX 0.00000 -0.33052 0.00000 0.00000 -0.08208
|
|
76 7PY -0.04160 0.00000 -0.52447 0.19249 0.00000
|
|
77 7PZ -0.22645 0.00000 -0.00611 0.36118 0.00000
|
|
78 8D 0 -0.00074 0.00000 -0.00267 -0.00176 0.00000
|
|
79 8D+1 0.00000 0.00162 0.00000 0.00000 -0.00180
|
|
80 8D-1 -0.00420 0.00000 0.00016 -0.00148 0.00000
|
|
81 8D+2 0.00168 0.00000 -0.00194 -0.00112 0.00000
|
|
82 8D-2 0.00000 0.00177 0.00000 0.00000 -0.00369
|
|
83 9D 0 -0.00896 0.00000 -0.00397 -0.01193 0.00000
|
|
84 9D+1 0.00000 0.00001 0.00000 0.00000 -0.00732
|
|
85 9D-1 -0.01626 0.00000 -0.02400 0.02215 0.00000
|
|
86 9D+2 0.00431 0.00000 0.03156 -0.02052 0.00000
|
|
87 9D-2 0.00000 -0.00303 0.00000 0.00000 -0.02177
|
|
88 10F 0 0.00085 0.00000 0.00113 -0.00156 0.00000
|
|
89 10F+1 0.00000 0.00059 0.00000 0.00000 0.00019
|
|
90 10F-1 -0.00235 0.00000 -0.00055 -0.00012 0.00000
|
|
91 10F+2 0.00159 0.00000 0.00289 -0.00147 0.00000
|
|
92 10F-2 0.00000 -0.00026 0.00000 0.00000 0.00008
|
|
93 10F+3 0.00000 0.00024 0.00000 0.00000 0.00041
|
|
94 10F-3 0.00053 0.00000 0.00266 -0.00086 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.37668 0.43856 0.46521 0.53429 0.56977
|
|
1 1 S 1S -0.04738 -0.04269 0.00000 0.00000 0.03376
|
|
2 2S -0.02990 0.04199 0.00000 0.00000 0.00899
|
|
3 3S -0.84857 -0.65747 0.00000 0.00000 0.57819
|
|
4 4S -0.15685 -0.27207 0.00000 0.00000 0.02676
|
|
5 5S 2.34613 3.43328 0.00000 0.00000 0.69337
|
|
6 6PX 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
7 6PY 0.00000 0.00000 0.18007 0.00000 0.00000
|
|
8 6PZ 0.08897 -0.12927 0.00000 0.00000 0.07194
|
|
9 7PX 0.00000 0.00000 0.00000 0.12764 0.00000
|
|
10 7PY 0.00000 0.00000 0.03663 0.00000 0.00000
|
|
11 7PZ -1.21905 -0.04884 0.00000 0.00000 -0.56352
|
|
12 8PX 0.00000 0.00000 0.00000 -0.02024 0.00000
|
|
13 8PY 0.00000 0.00000 -0.24303 0.00000 0.00000
|
|
14 8PZ 0.02142 0.17420 0.00000 0.00000 -0.05381
|
|
15 9PX 0.00000 0.00000 0.00000 -0.49086 0.00000
|
|
16 9PY 0.00000 0.00000 1.83670 0.00000 0.00000
|
|
17 9PZ 0.77649 -1.29748 0.00000 0.00000 -0.34555
|
|
18 10D 0 -0.11109 -0.11061 0.00000 0.00000 0.77117
|
|
19 10D+1 0.00000 0.00000 0.00000 0.93599 0.00000
|
|
20 10D-1 0.00000 0.00000 -1.17485 0.00000 0.00000
|
|
21 10D+2 -0.18843 -1.02615 0.00000 0.00000 -0.44094
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01815 -0.00617 0.00000 0.00000 0.15360
|
|
24 11D+1 0.00000 0.00000 0.00000 0.15979 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.13340 0.00000 0.00000
|
|
26 11D+2 0.00742 -0.12055 0.00000 0.00000 -0.00603
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.05509 0.10168 0.00000 0.00000 -0.01245
|
|
29 12F+1 0.00000 0.00000 0.00000 -0.01339 0.00000
|
|
30 12F-1 0.00000 0.00000 0.05493 0.00000 0.00000
|
|
31 12F+2 0.08029 0.17340 0.00000 0.00000 -0.00892
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 -0.02148 0.00000
|
|
34 12F-3 0.00000 0.00000 -0.09218 0.00000 0.00000
|
|
35 2 O 1S 0.01470 0.01931 0.01043 0.00000 0.03376
|
|
36 2S -0.04126 0.05776 0.07531 0.00000 -0.12103
|
|
37 3S 0.00251 0.02404 0.02367 0.00000 -0.02727
|
|
38 4S -0.70836 -1.84634 -1.61147 0.00000 -0.55123
|
|
39 5PX 0.00000 0.00000 0.00000 0.08763 0.00000
|
|
40 5PY -0.01588 -0.12937 -0.10018 0.00000 0.07649
|
|
41 5PZ 0.02438 0.06517 0.09011 0.00000 0.05079
|
|
42 6PX 0.00000 0.00000 0.00000 0.15621 0.00000
|
|
43 6PY 0.05998 -0.05080 -0.03317 0.00000 0.09237
|
|
44 6PZ -0.00733 0.01568 0.07546 0.00000 0.08814
|
|
45 7PX 0.00000 0.00000 0.00000 0.22523 0.00000
|
|
46 7PY 0.38024 0.66687 0.59651 0.00000 0.62413
|
|
47 7PZ -0.31346 -0.48745 -0.20115 0.00000 -0.06118
|
|
48 8D 0 -0.00206 0.00561 -0.00889 0.00000 -0.00675
|
|
49 8D+1 0.00000 0.00000 0.00000 -0.00125 0.00000
|
|
50 8D-1 -0.00401 -0.00797 -0.00163 0.00000 -0.00083
|
|
51 8D+2 -0.00439 -0.00327 -0.00721 0.00000 -0.01240
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00847 0.00000
|
|
53 9D 0 -0.00694 0.02391 0.01572 0.00000 0.01001
|
|
54 9D+1 0.00000 0.00000 0.00000 0.03583 0.00000
|
|
55 9D-1 0.08529 0.12018 0.07835 0.00000 0.03390
|
|
56 9D+2 0.05642 0.10070 0.07400 0.00000 -0.01292
|
|
57 9D-2 0.00000 0.00000 0.00000 0.01307 0.00000
|
|
58 10F 0 0.00361 0.00629 0.00193 0.00000 0.00195
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00126 0.00000
|
|
60 10F-1 0.00056 0.00075 -0.00062 0.00000 -0.00070
|
|
61 10F+2 0.00509 0.00854 0.00424 0.00000 0.00138
|
|
62 10F-2 0.00000 0.00000 0.00000 -0.00184 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
64 10F-3 -0.00334 -0.00593 -0.00424 0.00000 -0.00034
|
|
65 3 O 1S 0.01470 0.01931 -0.01043 0.00000 0.03376
|
|
66 2S -0.04126 0.05776 -0.07531 0.00000 -0.12103
|
|
67 3S 0.00251 0.02404 -0.02367 0.00000 -0.02727
|
|
68 4S -0.70836 -1.84634 1.61147 0.00000 -0.55123
|
|
69 5PX 0.00000 0.00000 0.00000 0.08763 0.00000
|
|
70 5PY 0.01588 0.12937 -0.10018 0.00000 -0.07649
|
|
71 5PZ 0.02438 0.06517 -0.09011 0.00000 0.05079
|
|
72 6PX 0.00000 0.00000 0.00000 0.15621 0.00000
|
|
73 6PY -0.05998 0.05080 -0.03317 0.00000 -0.09237
|
|
74 6PZ -0.00733 0.01568 -0.07546 0.00000 0.08814
|
|
75 7PX 0.00000 0.00000 0.00000 0.22523 0.00000
|
|
76 7PY -0.38024 -0.66687 0.59651 0.00000 -0.62413
|
|
77 7PZ -0.31346 -0.48745 0.20115 0.00000 -0.06118
|
|
78 8D 0 -0.00206 0.00561 0.00889 0.00000 -0.00675
|
|
79 8D+1 0.00000 0.00000 0.00000 -0.00125 0.00000
|
|
80 8D-1 0.00401 0.00797 -0.00163 0.00000 0.00083
|
|
81 8D+2 -0.00439 -0.00327 0.00721 0.00000 -0.01240
|
|
82 8D-2 0.00000 0.00000 0.00000 -0.00847 0.00000
|
|
83 9D 0 -0.00694 0.02391 -0.01572 0.00000 0.01001
|
|
84 9D+1 0.00000 0.00000 0.00000 0.03583 0.00000
|
|
85 9D-1 -0.08529 -0.12018 0.07835 0.00000 -0.03390
|
|
86 9D+2 0.05642 0.10070 -0.07400 0.00000 -0.01292
|
|
87 9D-2 0.00000 0.00000 0.00000 -0.01307 0.00000
|
|
88 10F 0 0.00361 0.00629 -0.00193 0.00000 0.00195
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00126 0.00000
|
|
90 10F-1 -0.00056 -0.00075 -0.00062 0.00000 0.00070
|
|
91 10F+2 0.00509 0.00854 -0.00424 0.00000 0.00138
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00184 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
94 10F-3 0.00334 0.00593 -0.00424 0.00000 0.00034
|
|
26 27 28 29 30
|
|
(A2)--V (B2)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.62807 0.66062 0.69192 0.80139 0.80283
|
|
1 1 S 1S 0.00000 0.00000 0.04900 0.00000 -0.02042
|
|
2 2S 0.00000 0.00000 0.13659 0.00000 -0.02112
|
|
3 3S 0.00000 0.00000 1.08439 0.00000 -0.38646
|
|
4 4S 0.00000 0.00000 0.02965 0.00000 -0.03297
|
|
5 5S 0.00000 0.00000 1.01007 0.00000 -0.02265
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06452 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00922 0.00000 -0.04801
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 2.07870 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.79464 0.00000 0.18666
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.05591 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.03121 0.00000 0.06665
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00904 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.10023 0.00000 -0.87813
|
|
18 10D 0 0.00000 0.00000 -0.46787 0.00000 0.54535
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.68429 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.49348 0.00000 0.36377
|
|
22 10D-2 1.09471 0.00000 0.00000 -0.27144 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.11083 0.00000 0.05664
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.07543 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.08803 0.00000 -0.00377
|
|
27 11D-2 0.19230 0.00000 0.00000 -0.02598 0.00000
|
|
28 12F 0 0.00000 0.00000 0.01905 0.00000 -0.04001
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00145 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.05208 0.00000 -0.00181
|
|
32 12F-2 0.00401 0.00000 0.00000 0.11693 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 -0.07260 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.04232 0.03237 0.00000 -0.00136
|
|
36 2S 0.00000 -0.11871 -0.03271 0.00000 -0.01412
|
|
37 3S 0.00000 -0.01109 -0.00434 0.00000 -0.00353
|
|
38 4S 0.00000 -1.23641 -0.91534 0.00000 0.14717
|
|
39 5PX -0.09587 0.00000 0.00000 -0.16625 0.00000
|
|
40 5PY 0.00000 -0.02176 -0.08862 0.00000 -0.09671
|
|
41 5PZ 0.00000 0.03967 -0.05944 0.00000 -0.10554
|
|
42 6PX -0.15044 0.00000 0.00000 -0.54010 0.00000
|
|
43 6PY 0.00000 -0.02670 -0.24889 0.00000 -0.30583
|
|
44 6PZ 0.00000 0.10136 -0.09962 0.00000 -0.39028
|
|
45 7PX -0.43849 0.00000 0.00000 1.01693 0.00000
|
|
46 7PY 0.00000 1.34677 1.04870 0.00000 0.40421
|
|
47 7PZ 0.00000 -0.86111 -0.62204 0.00000 1.16932
|
|
48 8D 0 0.00000 -0.00307 0.00098 0.00000 -0.01163
|
|
49 8D+1 0.01009 0.00000 0.00000 -0.00729 0.00000
|
|
50 8D-1 0.00000 -0.02440 -0.01917 0.00000 0.01354
|
|
51 8D+2 0.00000 -0.01907 -0.01288 0.00000 -0.00536
|
|
52 8D-2 -0.01363 0.00000 0.00000 0.01107 0.00000
|
|
53 9D 0 0.00000 0.02242 0.00857 0.00000 0.01355
|
|
54 9D+1 0.02500 0.00000 0.00000 0.01409 0.00000
|
|
55 9D-1 0.00000 0.09982 0.02143 0.00000 -0.00966
|
|
56 9D+2 0.00000 0.09049 0.05135 0.00000 0.02671
|
|
57 9D-2 0.01800 0.00000 0.00000 0.00140 0.00000
|
|
58 10F 0 0.00000 0.00482 0.00217 0.00000 -0.00073
|
|
59 10F+1 0.00138 0.00000 0.00000 0.00035 0.00000
|
|
60 10F-1 0.00000 0.00273 0.00156 0.00000 -0.00158
|
|
61 10F+2 0.00000 0.00916 0.00495 0.00000 -0.00171
|
|
62 10F-2 0.00149 0.00000 0.00000 -0.00257 0.00000
|
|
63 10F+3 0.00315 0.00000 0.00000 -0.00247 0.00000
|
|
64 10F-3 0.00000 -0.00598 -0.00454 0.00000 -0.00145
|
|
65 3 O 1S 0.00000 -0.04232 0.03237 0.00000 -0.00136
|
|
66 2S 0.00000 0.11871 -0.03271 0.00000 -0.01412
|
|
67 3S 0.00000 0.01109 -0.00434 0.00000 -0.00353
|
|
68 4S 0.00000 1.23641 -0.91534 0.00000 0.14717
|
|
69 5PX 0.09587 0.00000 0.00000 0.16625 0.00000
|
|
70 5PY 0.00000 -0.02176 0.08862 0.00000 0.09671
|
|
71 5PZ 0.00000 -0.03967 -0.05944 0.00000 -0.10554
|
|
72 6PX 0.15044 0.00000 0.00000 0.54010 0.00000
|
|
73 6PY 0.00000 -0.02670 0.24889 0.00000 0.30583
|
|
74 6PZ 0.00000 -0.10136 -0.09962 0.00000 -0.39028
|
|
75 7PX 0.43849 0.00000 0.00000 -1.01693 0.00000
|
|
76 7PY 0.00000 1.34677 -1.04870 0.00000 -0.40421
|
|
77 7PZ 0.00000 0.86111 -0.62204 0.00000 1.16932
|
|
78 8D 0 0.00000 0.00307 0.00098 0.00000 -0.01163
|
|
79 8D+1 -0.01009 0.00000 0.00000 0.00729 0.00000
|
|
80 8D-1 0.00000 -0.02440 0.01917 0.00000 -0.01354
|
|
81 8D+2 0.00000 0.01907 -0.01288 0.00000 -0.00536
|
|
82 8D-2 -0.01363 0.00000 0.00000 0.01107 0.00000
|
|
83 9D 0 0.00000 -0.02242 0.00857 0.00000 0.01355
|
|
84 9D+1 -0.02500 0.00000 0.00000 -0.01409 0.00000
|
|
85 9D-1 0.00000 0.09982 -0.02143 0.00000 0.00966
|
|
86 9D+2 0.00000 -0.09049 0.05135 0.00000 0.02671
|
|
87 9D-2 0.01800 0.00000 0.00000 0.00140 0.00000
|
|
88 10F 0 0.00000 -0.00482 0.00217 0.00000 -0.00073
|
|
89 10F+1 -0.00138 0.00000 0.00000 -0.00035 0.00000
|
|
90 10F-1 0.00000 0.00273 -0.00156 0.00000 0.00158
|
|
91 10F+2 0.00000 -0.00916 0.00495 0.00000 -0.00171
|
|
92 10F-2 0.00149 0.00000 0.00000 -0.00257 0.00000
|
|
93 10F+3 -0.00315 0.00000 0.00000 0.00247 0.00000
|
|
94 10F-3 0.00000 -0.00598 0.00454 0.00000 0.00145
|
|
31 32 33 34 35
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.87501 0.88754 0.97403 1.13759 1.37004
|
|
1 1 S 1S 0.00000 0.00000 -0.00567 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.18522 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.26375 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.01672 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.87965 0.00000 0.00000
|
|
6 6PX -0.04056 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.05371 0.00000 0.16355 0.05130
|
|
8 6PZ 0.00000 0.00000 -0.06910 0.00000 0.00000
|
|
9 7PX -0.02901 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.44970 0.00000 -0.52524 -0.92428
|
|
11 7PZ 0.00000 0.00000 0.35039 0.00000 0.00000
|
|
12 8PX 0.07101 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.04732 0.00000 -0.19467 -0.06481
|
|
14 8PZ 0.00000 0.00000 0.04608 0.00000 0.00000
|
|
15 9PX -0.91673 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.56560 0.00000 -0.69202 -1.66485
|
|
17 9PZ 0.00000 0.00000 0.01753 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.42177 0.00000 0.00000
|
|
19 10D+1 0.30286 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.37953 0.00000 1.25526 0.57679
|
|
21 10D+2 0.00000 0.00000 1.07586 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.07888 0.00000 0.00000
|
|
24 11D+1 0.06646 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00049 0.00000 -0.03944 0.24977
|
|
26 11D+2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.08051 0.00000 0.00000
|
|
29 12F+1 -0.01309 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.14050 0.00000 0.07871 -0.09239
|
|
31 12F+2 0.00000 0.00000 0.09461 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.10103 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.02913 0.00000 -0.21457 0.24094
|
|
35 2 O 1S 0.00000 0.00093 -0.01732 -0.02382 -0.00267
|
|
36 2S 0.00000 0.02604 0.25020 0.22898 -0.91195
|
|
37 3S 0.00000 0.00681 0.05276 0.05668 -0.21277
|
|
38 4S 0.00000 -0.20059 0.44682 0.79540 2.83142
|
|
39 5PX -0.15778 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.04806 -0.10545 -0.16132 -0.06843
|
|
41 5PZ 0.00000 -0.14993 0.13049 0.06078 -0.00244
|
|
42 6PX -0.55246 0.00000 0.00000 0.00000 0.00000
|
|
43 6PY 0.00000 -0.17549 -0.32973 -0.48197 -0.29510
|
|
44 6PZ 0.00000 -0.49245 0.36292 0.14571 0.04546
|
|
45 7PX 1.22173 0.00000 0.00000 0.00000 0.00000
|
|
46 7PY 0.00000 0.76352 0.31235 0.16632 -0.41149
|
|
47 7PZ 0.00000 0.84402 -0.03748 -0.07712 0.57909
|
|
48 8D 0 0.00000 -0.01154 -0.00793 0.00399 0.00291
|
|
49 8D+1 -0.00622 0.00000 0.00000 0.00000 0.00000
|
|
50 8D-1 0.00000 0.00144 0.00091 -0.00390 0.01218
|
|
51 8D+2 0.00000 -0.00790 -0.00716 0.00308 0.00868
|
|
52 8D-2 0.01252 0.00000 0.00000 0.00000 0.00000
|
|
53 9D 0 0.00000 0.01125 -0.04212 0.07127 -0.02024
|
|
54 9D+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
55 9D-1 0.00000 0.00797 -0.01961 0.12163 0.05303
|
|
56 9D+2 0.00000 -0.01853 0.04452 -0.07643 0.10800
|
|
57 9D-2 0.00329 0.00000 0.00000 0.00000 0.00000
|
|
58 10F 0 0.00000 0.00283 0.00019 0.00641 -0.00285
|
|
59 10F+1 0.00149 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.00000 -0.00700 -0.00227 0.00646 -0.00208
|
|
61 10F+2 0.00000 -0.00006 0.00197 0.00633 -0.00508
|
|
62 10F-2 -0.00283 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 -0.00297 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 0.00000 -0.00217 -0.00445 0.00120 0.00297
|
|
65 3 O 1S 0.00000 -0.00093 -0.01732 0.02382 0.00267
|
|
66 2S 0.00000 -0.02604 0.25020 -0.22898 0.91195
|
|
67 3S 0.00000 -0.00681 0.05276 -0.05668 0.21277
|
|
68 4S 0.00000 0.20059 0.44682 -0.79540 -2.83142
|
|
69 5PX -0.15778 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY 0.00000 -0.04806 0.10545 -0.16132 -0.06843
|
|
71 5PZ 0.00000 0.14993 0.13049 -0.06078 0.00244
|
|
72 6PX -0.55246 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY 0.00000 -0.17549 0.32973 -0.48197 -0.29510
|
|
74 6PZ 0.00000 0.49245 0.36292 -0.14571 -0.04546
|
|
75 7PX 1.22173 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY 0.00000 0.76352 -0.31235 0.16632 -0.41149
|
|
77 7PZ 0.00000 -0.84402 -0.03748 0.07712 -0.57909
|
|
78 8D 0 0.00000 0.01154 -0.00793 -0.00399 -0.00291
|
|
79 8D+1 -0.00622 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00144 -0.00091 -0.00390 0.01218
|
|
81 8D+2 0.00000 0.00790 -0.00716 -0.00308 -0.00868
|
|
82 8D-2 -0.01252 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 -0.01125 -0.04212 -0.07127 0.02024
|
|
84 9D+1 0.00017 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00797 0.01961 0.12163 0.05303
|
|
86 9D+2 0.00000 0.01853 0.04452 0.07643 -0.10800
|
|
87 9D-2 -0.00329 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 -0.00283 0.00019 -0.00641 0.00285
|
|
89 10F+1 0.00149 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 -0.00700 0.00227 0.00646 -0.00208
|
|
91 10F+2 0.00000 0.00006 0.00197 -0.00633 0.00508
|
|
92 10F-2 0.00283 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 -0.00297 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 -0.00217 0.00445 0.00120 0.00297
|
|
36 37 38 39 40
|
|
(A1)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.46968 1.51569 1.53309 1.60314 1.65001
|
|
1 1 S 1S 0.00466 0.00000 0.00000 -0.00332 0.00000
|
|
2 2S -0.07396 0.00000 0.00000 -0.05966 0.00000
|
|
3 3S -0.07191 0.00000 0.00000 -0.15700 0.00000
|
|
4 4S -0.12246 0.00000 0.00000 0.06061 0.00000
|
|
5 5S 3.72327 0.00000 0.00000 -0.47952 0.00000
|
|
6 6PX 0.00000 -0.00514 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09936
|
|
8 6PZ 0.07132 0.00000 0.00000 0.03089 0.00000
|
|
9 7PX 0.00000 -0.16573 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.53867
|
|
11 7PZ -0.60139 0.00000 0.00000 0.15569 0.00000
|
|
12 8PX 0.00000 0.04024 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.31796
|
|
14 8PZ -0.14097 0.00000 0.00000 -0.07172 0.00000
|
|
15 9PX 0.00000 0.00923 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -1.03948
|
|
17 9PZ -1.25680 0.00000 0.00000 0.09230 0.00000
|
|
18 10D 0 -0.23207 0.00000 0.00000 0.21703 0.00000
|
|
19 10D+1 0.00000 0.15548 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.58280
|
|
21 10D+2 -0.64767 0.00000 0.00000 0.12386 0.00000
|
|
22 10D-2 0.00000 0.00000 0.71378 0.00000 0.00000
|
|
23 11D 0 0.23167 0.00000 0.00000 -0.01928 0.00000
|
|
24 11D+1 0.00000 -0.37466 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.70272
|
|
26 11D+2 -0.37876 0.00000 0.00000 -0.23031 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.60263 0.00000 0.00000
|
|
28 12F 0 0.17444 0.00000 0.00000 0.46450 0.00000
|
|
29 12F+1 0.00000 -0.40151 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.14173
|
|
31 12F+2 0.27870 0.00000 0.00000 -0.35671 0.00000
|
|
32 12F-2 0.00000 0.00000 0.33692 0.00000 0.00000
|
|
33 12F+3 0.00000 -0.28596 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.25002
|
|
35 2 O 1S 0.00705 0.00000 0.00000 0.01168 0.02916
|
|
36 2S 0.87712 0.00000 0.00000 -0.16274 -0.36417
|
|
37 3S 0.21976 0.00000 0.00000 -0.05241 -0.13123
|
|
38 4S -3.22677 0.00000 0.00000 0.49886 2.30297
|
|
39 5PX 0.00000 -0.04825 0.07765 0.00000 0.00000
|
|
40 5PY 0.05063 0.00000 0.00000 0.03040 0.09758
|
|
41 5PZ -0.04875 0.00000 0.00000 -0.03007 0.02546
|
|
42 6PX 0.00000 -0.07946 0.09591 0.00000 0.00000
|
|
43 6PY 0.25144 0.00000 0.00000 0.00858 -0.13391
|
|
44 6PZ -0.24554 0.00000 0.00000 -0.02859 0.15567
|
|
45 7PX 0.00000 0.08993 -0.30480 0.00000 0.00000
|
|
46 7PY 0.83995 0.00000 0.00000 -0.17772 -0.80593
|
|
47 7PZ -0.23756 0.00000 0.00000 0.15022 0.26391
|
|
48 8D 0 -0.00160 0.00000 0.00000 0.00597 -0.00423
|
|
49 8D+1 0.00000 -0.00278 -0.00551 0.00000 0.00000
|
|
50 8D-1 -0.01267 0.00000 0.00000 0.00006 -0.00208
|
|
51 8D+2 -0.00975 0.00000 0.00000 -0.00493 -0.00438
|
|
52 8D-2 0.00000 -0.00574 -0.00139 0.00000 0.00000
|
|
53 9D 0 -0.05291 0.00000 0.00000 -0.25310 -0.21235
|
|
54 9D+1 0.00000 0.45561 0.16610 0.00000 0.00000
|
|
55 9D-1 -0.03800 0.00000 0.00000 -0.26926 0.03326
|
|
56 9D+2 -0.06573 0.00000 0.00000 0.30231 -0.41846
|
|
57 9D-2 0.00000 0.08242 0.43946 0.00000 0.00000
|
|
58 10F 0 0.00856 0.00000 0.00000 -0.00444 -0.00302
|
|
59 10F+1 0.00000 0.00363 0.00505 0.00000 0.00000
|
|
60 10F-1 0.00491 0.00000 0.00000 0.00462 0.00759
|
|
61 10F+2 0.00979 0.00000 0.00000 -0.00336 -0.00269
|
|
62 10F-2 0.00000 -0.00396 0.00429 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00396 0.00941 0.00000 0.00000
|
|
64 10F-3 -0.00253 0.00000 0.00000 -0.00616 0.00479
|
|
65 3 O 1S 0.00705 0.00000 0.00000 0.01168 -0.02916
|
|
66 2S 0.87712 0.00000 0.00000 -0.16274 0.36417
|
|
67 3S 0.21976 0.00000 0.00000 -0.05241 0.13123
|
|
68 4S -3.22677 0.00000 0.00000 0.49886 -2.30297
|
|
69 5PX 0.00000 -0.04825 -0.07765 0.00000 0.00000
|
|
70 5PY -0.05063 0.00000 0.00000 -0.03040 0.09758
|
|
71 5PZ -0.04875 0.00000 0.00000 -0.03007 -0.02546
|
|
72 6PX 0.00000 -0.07946 -0.09591 0.00000 0.00000
|
|
73 6PY -0.25144 0.00000 0.00000 -0.00858 -0.13391
|
|
74 6PZ -0.24554 0.00000 0.00000 -0.02859 -0.15567
|
|
75 7PX 0.00000 0.08993 0.30480 0.00000 0.00000
|
|
76 7PY -0.83995 0.00000 0.00000 0.17772 -0.80593
|
|
77 7PZ -0.23756 0.00000 0.00000 0.15022 -0.26391
|
|
78 8D 0 -0.00160 0.00000 0.00000 0.00597 0.00423
|
|
79 8D+1 0.00000 -0.00278 0.00551 0.00000 0.00000
|
|
80 8D-1 0.01267 0.00000 0.00000 -0.00006 -0.00208
|
|
81 8D+2 -0.00975 0.00000 0.00000 -0.00493 0.00438
|
|
82 8D-2 0.00000 0.00574 -0.00139 0.00000 0.00000
|
|
83 9D 0 -0.05291 0.00000 0.00000 -0.25310 0.21235
|
|
84 9D+1 0.00000 0.45561 -0.16610 0.00000 0.00000
|
|
85 9D-1 0.03800 0.00000 0.00000 0.26926 0.03326
|
|
86 9D+2 -0.06573 0.00000 0.00000 0.30231 0.41846
|
|
87 9D-2 0.00000 -0.08242 0.43946 0.00000 0.00000
|
|
88 10F 0 0.00856 0.00000 0.00000 -0.00444 0.00302
|
|
89 10F+1 0.00000 0.00363 -0.00505 0.00000 0.00000
|
|
90 10F-1 -0.00491 0.00000 0.00000 -0.00462 0.00759
|
|
91 10F+2 0.00979 0.00000 0.00000 -0.00336 0.00269
|
|
92 10F-2 0.00000 0.00396 0.00429 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00396 -0.00941 0.00000 0.00000
|
|
94 10F-3 0.00253 0.00000 0.00000 0.00616 0.00479
|
|
41 42 43 44 45
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 1.69026 1.72397 1.75051 1.79531 1.81360
|
|
1 1 S 1S 0.00000 0.00000 0.01943 0.02028 0.00000
|
|
2 2S 0.00000 0.00000 0.05066 0.03411 0.00000
|
|
3 3S 0.00000 0.00000 0.41414 0.42505 0.00000
|
|
4 4S 0.00000 0.00000 -0.19091 -0.05752 0.00000
|
|
5 5S 0.00000 0.00000 3.23869 1.38308 0.00000
|
|
6 6PX -0.00606 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.15383 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00527 -0.02344 0.00000
|
|
9 7PX -0.23135 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.41763 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.95735 -0.49977 0.00000
|
|
12 8PX 0.05539 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -0.36959 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.04185 0.07209 0.00000
|
|
15 9PX -0.20388 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.27972 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.97076 0.13602 0.00000
|
|
18 10D 0 0.00000 0.00000 0.26719 -1.34196 0.00000
|
|
19 10D+1 0.87898 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.51040 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -1.61279 -1.29483 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.19822
|
|
23 11D 0 0.00000 0.00000 -0.53752 1.00682 0.00000
|
|
24 11D+1 -0.85741 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00810 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.86762 0.48040 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.88720
|
|
28 12F 0 0.00000 0.00000 0.45298 0.03715 0.00000
|
|
29 12F+1 0.51271 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.22626 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.25860 0.21796 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.07040
|
|
33 12F+3 -0.17757 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.29469 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 -0.01145 -0.02225 -0.01529 0.00000
|
|
36 2S 0.00000 0.31649 0.41722 -0.00530 0.00000
|
|
37 3S 0.00000 0.08609 0.15333 0.02393 0.00000
|
|
38 4S 0.00000 -0.16932 -2.76156 -1.15055 0.00000
|
|
39 5PX -0.05619 0.00000 0.00000 0.00000 0.02113
|
|
40 5PY 0.00000 -0.05316 -0.03713 -0.00828 0.00000
|
|
41 5PZ 0.00000 0.05517 -0.00558 0.04254 0.00000
|
|
42 6PX -0.07336 0.00000 0.00000 0.00000 -0.04234
|
|
43 6PY 0.00000 -0.13594 0.21954 0.13459 0.00000
|
|
44 6PZ 0.00000 0.13896 -0.21174 -0.12518 0.00000
|
|
45 7PX 0.32483 0.00000 0.00000 0.00000 -0.38762
|
|
46 7PY 0.00000 0.22526 0.86047 0.13514 0.00000
|
|
47 7PZ 0.00000 -0.18898 -0.32805 -0.73615 0.00000
|
|
48 8D 0 0.00000 0.00086 0.00133 0.00429 0.00000
|
|
49 8D+1 0.00289 0.00000 0.00000 0.00000 0.00856
|
|
50 8D-1 0.00000 0.00687 0.00072 0.00303 0.00000
|
|
51 8D+2 0.00000 -0.00558 0.00163 0.00418 0.00000
|
|
52 8D-2 -0.00058 0.00000 0.00000 0.00000 0.00028
|
|
53 9D 0 0.00000 -0.47081 0.00072 -0.24822 0.00000
|
|
54 9D+1 -0.02142 0.00000 0.00000 0.00000 -0.53587
|
|
55 9D-1 0.00000 -0.15427 0.17991 0.20190 0.00000
|
|
56 9D+2 0.00000 0.28780 0.16748 0.19015 0.00000
|
|
57 9D-2 -0.27403 0.00000 0.00000 0.00000 -0.14023
|
|
58 10F 0 0.00000 -0.00319 -0.00318 -0.00281 0.00000
|
|
59 10F+1 -0.00318 0.00000 0.00000 0.00000 -0.00944
|
|
60 10F-1 0.00000 -0.00374 0.00669 0.02913 0.00000
|
|
61 10F+2 0.00000 0.00265 0.00531 0.00854 0.00000
|
|
62 10F-2 0.00086 0.00000 0.00000 0.00000 0.02467
|
|
63 10F+3 -0.01508 0.00000 0.00000 0.00000 0.01467
|
|
64 10F-3 0.00000 -0.01024 -0.01180 0.01231 0.00000
|
|
65 3 O 1S 0.00000 0.01145 -0.02225 -0.01529 0.00000
|
|
66 2S 0.00000 -0.31649 0.41722 -0.00530 0.00000
|
|
67 3S 0.00000 -0.08609 0.15333 0.02393 0.00000
|
|
68 4S 0.00000 0.16932 -2.76156 -1.15055 0.00000
|
|
69 5PX -0.05619 0.00000 0.00000 0.00000 -0.02113
|
|
70 5PY 0.00000 -0.05316 0.03713 0.00828 0.00000
|
|
71 5PZ 0.00000 -0.05517 -0.00558 0.04254 0.00000
|
|
72 6PX -0.07336 0.00000 0.00000 0.00000 0.04234
|
|
73 6PY 0.00000 -0.13594 -0.21954 -0.13459 0.00000
|
|
74 6PZ 0.00000 -0.13896 -0.21174 -0.12518 0.00000
|
|
75 7PX 0.32483 0.00000 0.00000 0.00000 0.38762
|
|
76 7PY 0.00000 0.22526 -0.86047 -0.13514 0.00000
|
|
77 7PZ 0.00000 0.18898 -0.32805 -0.73615 0.00000
|
|
78 8D 0 0.00000 -0.00086 0.00133 0.00429 0.00000
|
|
79 8D+1 0.00289 0.00000 0.00000 0.00000 -0.00856
|
|
80 8D-1 0.00000 0.00687 -0.00072 -0.00303 0.00000
|
|
81 8D+2 0.00000 0.00558 0.00163 0.00418 0.00000
|
|
82 8D-2 0.00058 0.00000 0.00000 0.00000 0.00028
|
|
83 9D 0 0.00000 0.47081 0.00072 -0.24822 0.00000
|
|
84 9D+1 -0.02142 0.00000 0.00000 0.00000 0.53587
|
|
85 9D-1 0.00000 -0.15427 -0.17991 -0.20190 0.00000
|
|
86 9D+2 0.00000 -0.28780 0.16748 0.19015 0.00000
|
|
87 9D-2 0.27403 0.00000 0.00000 0.00000 -0.14023
|
|
88 10F 0 0.00000 0.00319 -0.00318 -0.00281 0.00000
|
|
89 10F+1 -0.00318 0.00000 0.00000 0.00000 0.00944
|
|
90 10F-1 0.00000 -0.00374 -0.00669 -0.02913 0.00000
|
|
91 10F+2 0.00000 -0.00265 0.00531 0.00854 0.00000
|
|
92 10F-2 -0.00086 0.00000 0.00000 0.00000 0.02467
|
|
93 10F+3 -0.01508 0.00000 0.00000 0.00000 -0.01467
|
|
94 10F-3 0.00000 -0.01024 0.01180 -0.01231 0.00000
|
|
46 47 48 49 50
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.84278 1.86159 1.95006 2.05128 2.10038
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.00131 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.07486 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.15380 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.01941 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.20959 0.00000
|
|
6 6PX 0.02859 0.00000 0.00000 0.00000 -0.59899
|
|
7 6PY 0.00000 0.03346 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.14194 0.00000
|
|
9 7PX -0.11668 0.00000 0.00000 0.00000 -1.61473
|
|
10 7PY 0.00000 -1.46305 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.46385 0.00000
|
|
12 8PX -0.05340 0.00000 0.00000 0.00000 1.73306
|
|
13 8PY 0.00000 0.02240 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.40742 0.00000
|
|
15 9PX 0.16147 0.00000 0.00000 0.00000 0.78904
|
|
16 9PY 0.00000 -0.96705 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.31242 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.35488 0.00000
|
|
19 10D+1 -0.56814 0.00000 0.00000 0.00000 -0.23396
|
|
20 10D-1 0.00000 1.49047 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.32453 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.31369 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.44388 0.00000
|
|
24 11D+1 0.81223 0.00000 0.00000 0.00000 0.05898
|
|
25 11D-1 0.00000 -0.69587 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.01637 0.00000
|
|
27 11D-2 0.00000 0.00000 0.66874 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.46862 0.00000
|
|
29 12F+1 0.26918 0.00000 0.00000 0.00000 0.20641
|
|
30 12F-1 0.00000 -0.40997 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.55912 0.00000
|
|
32 12F-2 0.00000 0.00000 0.57997 0.00000 0.00000
|
|
33 12F+3 -0.54389 0.00000 0.00000 0.00000 -0.20124
|
|
34 12F-3 0.00000 0.18683 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.01110 0.00000 0.00453 0.00000
|
|
36 2S 0.00000 -0.09930 0.00000 -0.15073 0.00000
|
|
37 3S 0.00000 -0.05261 0.00000 -0.03948 0.00000
|
|
38 4S 0.00000 1.85753 0.00000 -0.03176 0.00000
|
|
39 5PX -0.03274 0.00000 0.03324 0.00000 0.02053
|
|
40 5PY 0.00000 -0.04249 0.00000 0.03361 0.00000
|
|
41 5PZ 0.00000 -0.05694 0.00000 -0.01871 0.00000
|
|
42 6PX -0.12203 0.00000 0.13096 0.00000 0.04632
|
|
43 6PY 0.00000 -0.33148 0.00000 0.13688 0.00000
|
|
44 6PZ 0.00000 -0.00573 0.00000 -0.04516 0.00000
|
|
45 7PX -0.07991 0.00000 -0.00031 0.00000 -0.20046
|
|
46 7PY 0.00000 -0.47280 0.00000 -0.08833 0.00000
|
|
47 7PZ 0.00000 0.39098 0.00000 0.10591 0.00000
|
|
48 8D 0 0.00000 0.00783 0.00000 0.00113 0.00000
|
|
49 8D+1 0.00546 0.00000 -0.00077 0.00000 -0.00055
|
|
50 8D-1 0.00000 -0.00711 0.00000 -0.00124 0.00000
|
|
51 8D+2 0.00000 0.00113 0.00000 -0.00699 0.00000
|
|
52 8D-2 -0.00895 0.00000 0.01063 0.00000 -0.00018
|
|
53 9D 0 0.00000 0.06147 0.00000 -0.44148 0.00000
|
|
54 9D+1 0.12974 0.00000 -0.43907 0.00000 0.00230
|
|
55 9D-1 0.00000 -0.48087 0.00000 -0.11665 0.00000
|
|
56 9D+2 0.00000 0.05592 0.00000 0.22806 0.00000
|
|
57 9D-2 -0.23028 0.00000 0.09235 0.00000 0.23922
|
|
58 10F 0 0.00000 -0.00932 0.00000 -0.00124 0.00000
|
|
59 10F+1 0.00781 0.00000 0.00848 0.00000 0.00239
|
|
60 10F-1 0.00000 0.01645 0.00000 -0.01171 0.00000
|
|
61 10F+2 0.00000 0.00072 0.00000 0.00309 0.00000
|
|
62 10F-2 0.01545 0.00000 -0.01957 0.00000 -0.01039
|
|
63 10F+3 0.02059 0.00000 -0.01838 0.00000 -0.01525
|
|
64 10F-3 0.00000 0.00648 0.00000 0.00227 0.00000
|
|
65 3 O 1S 0.00000 -0.01110 0.00000 0.00453 0.00000
|
|
66 2S 0.00000 0.09930 0.00000 -0.15073 0.00000
|
|
67 3S 0.00000 0.05261 0.00000 -0.03948 0.00000
|
|
68 4S 0.00000 -1.85753 0.00000 -0.03176 0.00000
|
|
69 5PX -0.03274 0.00000 -0.03324 0.00000 0.02053
|
|
70 5PY 0.00000 -0.04249 0.00000 -0.03361 0.00000
|
|
71 5PZ 0.00000 0.05694 0.00000 -0.01871 0.00000
|
|
72 6PX -0.12203 0.00000 -0.13096 0.00000 0.04632
|
|
73 6PY 0.00000 -0.33148 0.00000 -0.13688 0.00000
|
|
74 6PZ 0.00000 0.00573 0.00000 -0.04516 0.00000
|
|
75 7PX -0.07991 0.00000 0.00031 0.00000 -0.20046
|
|
76 7PY 0.00000 -0.47280 0.00000 0.08833 0.00000
|
|
77 7PZ 0.00000 -0.39098 0.00000 0.10591 0.00000
|
|
78 8D 0 0.00000 -0.00783 0.00000 0.00113 0.00000
|
|
79 8D+1 0.00546 0.00000 0.00077 0.00000 -0.00055
|
|
80 8D-1 0.00000 -0.00711 0.00000 0.00124 0.00000
|
|
81 8D+2 0.00000 -0.00113 0.00000 -0.00699 0.00000
|
|
82 8D-2 0.00895 0.00000 0.01063 0.00000 0.00018
|
|
83 9D 0 0.00000 -0.06147 0.00000 -0.44148 0.00000
|
|
84 9D+1 0.12974 0.00000 0.43907 0.00000 0.00230
|
|
85 9D-1 0.00000 -0.48087 0.00000 0.11665 0.00000
|
|
86 9D+2 0.00000 -0.05592 0.00000 0.22806 0.00000
|
|
87 9D-2 0.23028 0.00000 0.09235 0.00000 -0.23922
|
|
88 10F 0 0.00000 0.00932 0.00000 -0.00124 0.00000
|
|
89 10F+1 0.00781 0.00000 -0.00848 0.00000 0.00239
|
|
90 10F-1 0.00000 0.01645 0.00000 0.01171 0.00000
|
|
91 10F+2 0.00000 -0.00072 0.00000 0.00309 0.00000
|
|
92 10F-2 -0.01545 0.00000 -0.01957 0.00000 0.01039
|
|
93 10F+3 0.02059 0.00000 0.01838 0.00000 -0.01525
|
|
94 10F-3 0.00000 0.00648 0.00000 -0.00227 0.00000
|
|
51 52 53 54 55
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.15314 2.16965 2.18728 2.41720 2.57427
|
|
1 1 S 1S -0.02519 0.00000 0.00000 0.05649 0.01174
|
|
2 2S 0.07394 0.00000 0.00000 -0.33244 -0.14921
|
|
3 3S -0.38463 0.00000 0.00000 0.64713 0.02551
|
|
4 4S -0.14414 0.00000 0.00000 0.59055 0.25637
|
|
5 5S -1.97233 0.00000 0.00000 1.93292 -0.51968
|
|
6 6PX 0.00000 0.00000 0.15763 0.00000 0.00000
|
|
7 6PY 0.00000 0.34566 0.00000 0.00000 0.00000
|
|
8 6PZ 0.53970 0.00000 0.00000 -0.10821 0.23235
|
|
9 7PX 0.00000 0.00000 0.61341 0.00000 0.00000
|
|
10 7PY 0.00000 1.94376 0.00000 0.00000 0.00000
|
|
11 7PZ 2.15391 0.00000 0.00000 -1.92355 1.18146
|
|
12 8PX 0.00000 0.00000 -0.49044 0.00000 0.00000
|
|
13 8PY 0.00000 -1.01601 0.00000 0.00000 0.00000
|
|
14 8PZ -1.59087 0.00000 0.00000 0.43642 -0.78441
|
|
15 9PX 0.00000 0.00000 -0.07537 0.00000 0.00000
|
|
16 9PY 0.00000 0.07386 0.00000 0.00000 0.00000
|
|
17 9PZ -0.26057 0.00000 0.00000 -0.28780 0.34706
|
|
18 10D 0 0.22297 0.00000 0.00000 0.28553 -0.97462
|
|
19 10D+1 0.00000 0.00000 -0.41015 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.28477 0.00000 0.00000 0.00000
|
|
21 10D+2 0.64268 0.00000 0.00000 -0.32919 -0.34541
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.21751 0.00000 0.00000 -0.04600 -0.04243
|
|
24 11D+1 0.00000 0.00000 0.13679 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.08128 0.00000 0.00000 0.00000
|
|
26 11D+2 0.21871 0.00000 0.00000 -0.59797 -0.28585
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.01987 0.00000 0.00000 0.42695 0.57476
|
|
29 12F+1 0.00000 0.00000 0.71831 0.00000 0.00000
|
|
30 12F-1 0.00000 -0.26870 0.00000 0.00000 0.00000
|
|
31 12F+2 0.05656 0.00000 0.00000 0.91606 0.08920
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.25806 0.00000 0.00000
|
|
34 12F-3 0.00000 0.71832 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00485 -0.00532 0.00000 0.01337 0.01263
|
|
36 2S -0.26513 0.41910 0.00000 -0.10863 -0.30535
|
|
37 3S -0.11216 0.13828 0.00000 0.02030 -0.10884
|
|
38 4S 1.67854 -1.36326 0.00000 -1.63456 0.50713
|
|
39 5PX 0.00000 0.00000 0.01381 0.00000 0.00000
|
|
40 5PY -0.00507 -0.02022 0.00000 0.12942 -0.00742
|
|
41 5PZ -0.00035 0.01385 0.00000 -0.05997 -0.08910
|
|
42 6PX 0.00000 0.00000 0.02154 0.00000 0.00000
|
|
43 6PY -0.16332 -0.04510 0.00000 0.46226 0.13889
|
|
44 6PZ 0.04200 0.01799 0.00000 -0.26827 -0.05508
|
|
45 7PX 0.00000 0.00000 -0.15741 0.00000 0.00000
|
|
46 7PY -0.60232 0.67081 0.00000 0.76998 -0.50509
|
|
47 7PZ 0.55139 -0.42367 0.00000 -0.08315 -0.48429
|
|
48 8D 0 0.00202 -0.00139 0.00000 -0.00370 -0.00324
|
|
49 8D+1 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
50 8D-1 0.00319 -0.00059 0.00000 -0.02171 -0.00685
|
|
51 8D+2 0.00428 0.00540 0.00000 -0.01756 -0.00923
|
|
52 8D-2 0.00000 0.00000 0.00121 0.00000 0.00000
|
|
53 9D 0 0.30375 0.23680 0.00000 0.43287 -0.42067
|
|
54 9D+1 0.00000 0.00000 0.42659 0.00000 0.00000
|
|
55 9D-1 -0.30586 0.29642 0.00000 0.43934 0.65848
|
|
56 9D+2 -0.05508 -0.14379 0.00000 0.64171 -0.36914
|
|
57 9D-2 0.00000 0.00000 0.43137 0.00000 0.00000
|
|
58 10F 0 -0.01767 -0.00128 0.00000 0.00790 -0.02409
|
|
59 10F+1 0.00000 0.00000 -0.00818 0.00000 0.00000
|
|
60 10F-1 0.01714 0.01028 0.00000 -0.00986 0.00437
|
|
61 10F+2 -0.01626 0.02453 0.00000 0.01667 -0.01661
|
|
62 10F-2 0.00000 0.00000 0.01655 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 -0.00554 0.00000 0.00000
|
|
64 10F-3 0.02221 -0.01609 0.00000 -0.01465 -0.00368
|
|
65 3 O 1S 0.00485 0.00532 0.00000 0.01337 0.01263
|
|
66 2S -0.26513 -0.41910 0.00000 -0.10863 -0.30535
|
|
67 3S -0.11216 -0.13828 0.00000 0.02030 -0.10884
|
|
68 4S 1.67854 1.36326 0.00000 -1.63456 0.50713
|
|
69 5PX 0.00000 0.00000 0.01381 0.00000 0.00000
|
|
70 5PY 0.00507 -0.02022 0.00000 -0.12942 0.00742
|
|
71 5PZ -0.00035 -0.01385 0.00000 -0.05997 -0.08910
|
|
72 6PX 0.00000 0.00000 0.02154 0.00000 0.00000
|
|
73 6PY 0.16332 -0.04510 0.00000 -0.46226 -0.13889
|
|
74 6PZ 0.04200 -0.01799 0.00000 -0.26827 -0.05508
|
|
75 7PX 0.00000 0.00000 -0.15741 0.00000 0.00000
|
|
76 7PY 0.60232 0.67081 0.00000 -0.76998 0.50509
|
|
77 7PZ 0.55139 0.42367 0.00000 -0.08315 -0.48429
|
|
78 8D 0 0.00202 0.00139 0.00000 -0.00370 -0.00324
|
|
79 8D+1 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
80 8D-1 -0.00319 -0.00059 0.00000 0.02171 0.00685
|
|
81 8D+2 0.00428 -0.00540 0.00000 -0.01756 -0.00923
|
|
82 8D-2 0.00000 0.00000 -0.00121 0.00000 0.00000
|
|
83 9D 0 0.30375 -0.23680 0.00000 0.43287 -0.42067
|
|
84 9D+1 0.00000 0.00000 0.42659 0.00000 0.00000
|
|
85 9D-1 0.30586 0.29642 0.00000 -0.43934 -0.65848
|
|
86 9D+2 -0.05508 0.14379 0.00000 0.64171 -0.36914
|
|
87 9D-2 0.00000 0.00000 -0.43137 0.00000 0.00000
|
|
88 10F 0 -0.01767 0.00128 0.00000 0.00790 -0.02409
|
|
89 10F+1 0.00000 0.00000 -0.00818 0.00000 0.00000
|
|
90 10F-1 -0.01714 0.01028 0.00000 0.00986 -0.00437
|
|
91 10F+2 -0.01626 -0.02453 0.00000 0.01667 -0.01661
|
|
92 10F-2 0.00000 0.00000 -0.01655 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 -0.00554 0.00000 0.00000
|
|
94 10F-3 -0.02221 -0.01609 0.00000 0.01465 0.00368
|
|
56 57 58 59 60
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.60193 2.65118 2.68081 2.74726 2.86904
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.02720 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.44589 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.27008 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.20356 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.28857 0.00000
|
|
6 6PX 0.00000 0.00000 0.20089 0.00000 0.00000
|
|
7 6PY 0.22490 0.00000 0.00000 0.00000 -0.11004
|
|
8 6PZ 0.00000 0.00000 0.00000 0.23437 0.00000
|
|
9 7PX 0.00000 0.00000 1.36126 0.00000 0.00000
|
|
10 7PY 4.15726 0.00000 0.00000 0.00000 -1.05412
|
|
11 7PZ 0.00000 0.00000 0.00000 0.52162 0.00000
|
|
12 8PX 0.00000 0.00000 -0.73178 0.00000 0.00000
|
|
13 8PY -0.81241 0.00000 0.00000 0.00000 0.41175
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.82399 0.00000
|
|
15 9PX 0.00000 0.00000 0.15265 0.00000 0.00000
|
|
16 9PY 0.40281 0.00000 0.00000 0.00000 -0.11663
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.20424 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.30092 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.55889 0.00000 0.00000
|
|
20 10D-1 -1.04334 0.00000 0.00000 0.00000 -0.53317
|
|
21 10D+2 0.00000 0.00000 0.00000 0.70846 0.00000
|
|
22 10D-2 0.00000 -1.06130 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.15097 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.08723 0.00000 0.00000
|
|
25 11D-1 -0.95792 0.00000 0.00000 0.00000 0.05163
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.39035 0.00000
|
|
27 11D-2 0.00000 -0.10811 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 -0.50997 0.00000
|
|
29 12F+1 0.00000 0.00000 0.04985 0.00000 0.00000
|
|
30 12F-1 0.26264 0.00000 0.00000 0.00000 1.24532
|
|
31 12F+2 0.00000 0.00000 0.00000 -0.72990 0.00000
|
|
32 12F-2 0.00000 1.09055 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 -1.07034 0.00000 0.00000
|
|
34 12F-3 -0.58278 0.00000 0.00000 0.00000 0.58514
|
|
35 2 O 1S 0.02928 0.00000 0.00000 0.01107 0.00013
|
|
36 2S 0.10074 0.00000 0.00000 0.71205 -0.04816
|
|
37 3S 0.08205 0.00000 0.00000 0.20951 -0.03272
|
|
38 4S -2.86714 0.00000 0.00000 -0.65898 0.30649
|
|
39 5PX 0.00000 0.13260 -0.11637 0.00000 0.00000
|
|
40 5PY 0.21519 0.00000 0.00000 0.09094 0.08077
|
|
41 5PZ -0.11998 0.00000 0.00000 -0.04213 0.17998
|
|
42 6PX 0.00000 0.06285 -0.04714 0.00000 0.00000
|
|
43 6PY 0.45577 0.00000 0.00000 -0.46380 -0.02260
|
|
44 6PZ -0.27801 0.00000 0.00000 0.28469 0.09899
|
|
45 7PX 0.00000 0.61824 -0.59427 0.00000 0.00000
|
|
46 7PY 1.38608 0.00000 0.00000 0.67213 0.13380
|
|
47 7PZ -0.76864 0.00000 0.00000 -0.25646 0.55971
|
|
48 8D 0 -0.00378 0.00000 0.00000 0.00454 -0.02054
|
|
49 8D+1 0.00000 -0.00495 0.00964 0.00000 0.00000
|
|
50 8D-1 -0.02358 0.00000 0.00000 0.00963 0.01691
|
|
51 8D+2 -0.02067 0.00000 0.00000 0.00667 -0.01309
|
|
52 8D-2 0.00000 0.01532 -0.01066 0.00000 0.00000
|
|
53 9D 0 0.12961 0.00000 0.00000 0.03193 0.76835
|
|
54 9D+1 0.00000 0.41114 -0.53103 0.00000 0.00000
|
|
55 9D-1 0.74409 0.00000 0.00000 0.37418 -0.45729
|
|
56 9D+2 0.78235 0.00000 0.00000 0.40695 0.29254
|
|
57 9D-2 0.00000 -0.83989 0.73599 0.00000 0.00000
|
|
58 10F 0 0.02842 0.00000 0.00000 0.00682 -0.02116
|
|
59 10F+1 0.00000 0.01775 0.01703 0.00000 0.00000
|
|
60 10F-1 0.02230 0.00000 0.00000 -0.00646 -0.00051
|
|
61 10F+2 0.04097 0.00000 0.00000 -0.02097 -0.01998
|
|
62 10F-2 0.00000 -0.00447 0.00597 0.00000 0.00000
|
|
63 10F+3 0.00000 -0.00160 0.01250 0.00000 0.00000
|
|
64 10F-3 -0.02086 0.00000 0.00000 0.02036 -0.00234
|
|
65 3 O 1S -0.02928 0.00000 0.00000 0.01107 -0.00013
|
|
66 2S -0.10074 0.00000 0.00000 0.71205 0.04816
|
|
67 3S -0.08205 0.00000 0.00000 0.20951 0.03272
|
|
68 4S 2.86714 0.00000 0.00000 -0.65898 -0.30649
|
|
69 5PX 0.00000 -0.13260 -0.11637 0.00000 0.00000
|
|
70 5PY 0.21519 0.00000 0.00000 -0.09094 0.08077
|
|
71 5PZ 0.11998 0.00000 0.00000 -0.04213 -0.17998
|
|
72 6PX 0.00000 -0.06285 -0.04714 0.00000 0.00000
|
|
73 6PY 0.45577 0.00000 0.00000 0.46380 -0.02260
|
|
74 6PZ 0.27801 0.00000 0.00000 0.28469 -0.09899
|
|
75 7PX 0.00000 -0.61824 -0.59427 0.00000 0.00000
|
|
76 7PY 1.38608 0.00000 0.00000 -0.67213 0.13380
|
|
77 7PZ 0.76864 0.00000 0.00000 -0.25646 -0.55971
|
|
78 8D 0 0.00378 0.00000 0.00000 0.00454 0.02054
|
|
79 8D+1 0.00000 0.00495 0.00964 0.00000 0.00000
|
|
80 8D-1 -0.02358 0.00000 0.00000 -0.00963 0.01691
|
|
81 8D+2 0.02067 0.00000 0.00000 0.00667 0.01309
|
|
82 8D-2 0.00000 0.01532 0.01066 0.00000 0.00000
|
|
83 9D 0 -0.12961 0.00000 0.00000 0.03193 -0.76835
|
|
84 9D+1 0.00000 -0.41114 -0.53103 0.00000 0.00000
|
|
85 9D-1 0.74409 0.00000 0.00000 -0.37418 -0.45729
|
|
86 9D+2 -0.78235 0.00000 0.00000 0.40695 -0.29254
|
|
87 9D-2 0.00000 -0.83989 -0.73599 0.00000 0.00000
|
|
88 10F 0 -0.02842 0.00000 0.00000 0.00682 0.02116
|
|
89 10F+1 0.00000 -0.01775 0.01703 0.00000 0.00000
|
|
90 10F-1 0.02230 0.00000 0.00000 0.00646 -0.00051
|
|
91 10F+2 -0.04097 0.00000 0.00000 -0.02097 0.01998
|
|
92 10F-2 0.00000 -0.00447 -0.00597 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00160 0.01250 0.00000 0.00000
|
|
94 10F-3 -0.02086 0.00000 0.00000 -0.02036 -0.00234
|
|
61 62 63 64 65
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 2.92038 4.08106 4.17289 4.21210 4.23231
|
|
1 1 S 1S 0.00000 0.01809 0.00292 0.00000 0.00000
|
|
2 2S 0.00000 1.89486 0.05912 0.00000 0.00000
|
|
3 3S 0.00000 2.90152 0.14632 0.00000 0.00000
|
|
4 4S 0.00000 -2.69169 -0.04051 0.00000 0.00000
|
|
5 5S 0.00000 0.03789 -0.26790 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04445
|
|
7 6PY 0.55027 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.09429 -0.02196 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.34595
|
|
10 7PY 2.99736 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.75037 -0.22137 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.19186
|
|
13 8PY -1.94462 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.31741 0.10680 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.29379
|
|
16 9PY 0.43923 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00979 0.27433 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.17747 0.11974 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03082
|
|
20 10D-1 -1.68803 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.43081 0.17018 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.21469 0.00000
|
|
23 11D 0 0.00000 0.03093 0.07499 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.07440
|
|
25 11D-1 0.30416 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00843 0.00511 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.07379 0.00000
|
|
28 12F 0 0.00000 0.19913 -0.09272 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.02436
|
|
30 12F-1 0.39744 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.29411 0.00901 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.32519 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.27860
|
|
34 12F-3 -0.59602 0.00000 0.00000 0.00000 0.00000
|
|
35 2 O 1S -0.00187 0.01600 0.00353 0.00000 0.00000
|
|
36 2S -0.46379 -0.08624 0.01628 0.00000 0.00000
|
|
37 3S -0.12021 -0.03791 -0.00415 0.00000 0.00000
|
|
38 4S -1.34185 -0.71282 0.14719 0.00000 0.00000
|
|
39 5PX 0.00000 0.00000 0.00000 -0.86793 -0.87259
|
|
40 5PY 0.02798 0.51815 -0.44903 0.00000 0.00000
|
|
41 5PZ 0.04075 -0.30356 -0.74856 0.00000 0.00000
|
|
42 6PX 0.00000 0.00000 0.00000 1.07909 1.09528
|
|
43 6PY 0.57579 -0.33918 0.51263 0.00000 0.00000
|
|
44 6PZ -0.31545 0.20524 0.91525 0.00000 0.00000
|
|
45 7PX 0.00000 0.00000 0.00000 -0.32519 -0.45228
|
|
46 7PY 0.31489 0.55169 -0.18215 0.00000 0.00000
|
|
47 7PZ -0.06626 -0.42975 -0.33008 0.00000 0.00000
|
|
48 8D 0 0.00084 -0.00764 0.00810 0.00000 0.00000
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00288 -0.00149
|
|
50 8D-1 -0.00131 -0.00488 -0.00292 0.00000 0.00000
|
|
51 8D+2 -0.00945 -0.01739 0.01792 0.00000 0.00000
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00076 0.00228
|
|
53 9D 0 0.04577 0.01420 0.05948 0.00000 0.00000
|
|
54 9D+1 0.00000 0.00000 0.00000 0.07065 0.07900
|
|
55 9D-1 -0.24792 0.14931 -0.05141 0.00000 0.00000
|
|
56 9D+2 -0.11417 0.07349 0.06832 0.00000 0.00000
|
|
57 9D-2 0.00000 0.00000 0.00000 -0.14620 -0.10043
|
|
58 10F 0 0.05852 0.03325 0.01851 0.00000 0.00000
|
|
59 10F+1 0.00000 0.00000 0.00000 0.02268 -0.03242
|
|
60 10F-1 0.01893 0.02703 0.02111 0.00000 0.00000
|
|
61 10F+2 0.06858 0.10563 0.02337 0.00000 0.00000
|
|
62 10F-2 0.00000 0.00000 0.00000 0.03644 0.03843
|
|
63 10F+3 0.00000 0.00000 0.00000 0.04843 0.03305
|
|
64 10F-3 -0.04334 -0.09175 0.02455 0.00000 0.00000
|
|
65 3 O 1S 0.00187 0.01600 0.00353 0.00000 0.00000
|
|
66 2S 0.46379 -0.08624 0.01628 0.00000 0.00000
|
|
67 3S 0.12021 -0.03791 -0.00415 0.00000 0.00000
|
|
68 4S 1.34185 -0.71282 0.14719 0.00000 0.00000
|
|
69 5PX 0.00000 0.00000 0.00000 0.86793 -0.87259
|
|
70 5PY 0.02798 -0.51815 0.44903 0.00000 0.00000
|
|
71 5PZ -0.04075 -0.30356 -0.74856 0.00000 0.00000
|
|
72 6PX 0.00000 0.00000 0.00000 -1.07909 1.09528
|
|
73 6PY 0.57579 0.33918 -0.51263 0.00000 0.00000
|
|
74 6PZ 0.31545 0.20524 0.91525 0.00000 0.00000
|
|
75 7PX 0.00000 0.00000 0.00000 0.32519 -0.45228
|
|
76 7PY 0.31489 -0.55169 0.18215 0.00000 0.00000
|
|
77 7PZ 0.06626 -0.42975 -0.33008 0.00000 0.00000
|
|
78 8D 0 -0.00084 -0.00764 0.00810 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 -0.00288 -0.00149
|
|
80 8D-1 -0.00131 0.00488 0.00292 0.00000 0.00000
|
|
81 8D+2 0.00945 -0.01739 0.01792 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00076 -0.00228
|
|
83 9D 0 -0.04577 0.01420 0.05948 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 -0.07065 0.07900
|
|
85 9D-1 -0.24792 -0.14931 0.05141 0.00000 0.00000
|
|
86 9D+2 0.11417 0.07349 0.06832 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 -0.14620 0.10043
|
|
88 10F 0 -0.05852 0.03325 0.01851 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.02268 -0.03242
|
|
90 10F-1 0.01893 -0.02703 -0.02111 0.00000 0.00000
|
|
91 10F+2 -0.06858 0.10563 0.02337 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.03644 -0.03843
|
|
93 10F+3 0.00000 0.00000 0.00000 -0.04843 0.03305
|
|
94 10F-3 -0.04334 0.09175 -0.02455 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(B2)--V (B2)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.35645 5.15728 5.51340 5.51820 5.52227
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.01472
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.46020
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.89749
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.67827
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.46580
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.00067 0.17246 0.00000 0.00040 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02352
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.19981 3.75649 0.00000 0.12695 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.46846
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.02042 -0.77762 0.00000 -0.01327 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.09743
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.37245 0.97089 0.00000 0.05539 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.11128
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.02255
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.35513 -1.70912 0.00000 -0.07947 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.26919
|
|
22 10D-2 0.00000 0.00000 0.01589 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.02501
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.08367 -0.48164 0.00000 0.00115 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.10537
|
|
27 11D-2 0.00000 0.00000 0.02720 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.06466
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.49258 0.19575 0.00000 -0.02070 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.09267
|
|
32 12F-2 0.00000 0.00000 0.05250 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.15202 -0.48593 0.00000 0.00970 0.00000
|
|
35 2 O 1S -0.00673 0.09303 0.00000 0.00604 0.00651
|
|
36 2S -0.02970 0.14993 0.00000 0.01686 0.03202
|
|
37 3S 0.00217 -0.11194 0.00000 -0.00774 0.01655
|
|
38 4S -0.19167 -2.97810 0.00000 -0.12381 -0.62343
|
|
39 5PX 0.00000 0.00000 -0.00248 0.00000 0.00000
|
|
40 5PY -0.37798 -0.78037 0.00000 -0.03371 -0.11322
|
|
41 5PZ -0.75991 0.37812 0.00000 0.00915 0.07413
|
|
42 6PX 0.00000 0.00000 0.01018 0.00000 0.00000
|
|
43 6PY 0.54766 1.63171 0.00000 0.06321 0.26265
|
|
44 6PZ 1.01884 -0.80441 0.00000 -0.01827 -0.17026
|
|
45 7PX 0.00000 0.00000 -0.00625 0.00000 0.00000
|
|
46 7PY -0.22719 0.63950 0.00000 0.01297 0.19889
|
|
47 7PZ -0.33781 -0.43987 0.00000 -0.02961 -0.09888
|
|
48 8D 0 -0.00524 0.01825 0.00000 0.00216 -0.00687
|
|
49 8D+1 0.00000 0.00000 -0.02788 0.00000 0.00000
|
|
50 8D-1 0.00796 0.04858 0.00000 0.02087 0.00293
|
|
51 8D+2 -0.02689 -0.00374 0.00000 -0.01372 0.02345
|
|
52 8D-2 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
53 9D 0 0.19474 0.08787 0.00000 -0.00140 0.01808
|
|
54 9D+1 0.00000 0.00000 0.01283 0.00000 0.00000
|
|
55 9D-1 -0.13919 0.42805 0.00000 0.00821 0.09838
|
|
56 9D+2 0.03709 0.37149 0.00000 0.01139 0.08511
|
|
57 9D-2 0.00000 0.00000 -0.00243 0.00000 0.00000
|
|
58 10F 0 -0.03463 0.01565 0.00000 -0.13915 -0.48283
|
|
59 10F+1 0.00000 0.00000 0.03436 0.00000 0.00000
|
|
60 10F-1 0.10512 0.00697 0.00000 -0.18514 -0.19735
|
|
61 10F+2 0.01140 -0.14753 0.00000 0.46475 0.41464
|
|
62 10F-2 0.00000 0.00000 0.54270 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 -0.45312 0.00000 0.00000
|
|
64 10F-3 0.00652 0.11419 0.00000 0.47986 0.19051
|
|
65 3 O 1S 0.00673 -0.09303 0.00000 -0.00604 0.00651
|
|
66 2S 0.02970 -0.14993 0.00000 -0.01686 0.03202
|
|
67 3S -0.00217 0.11194 0.00000 0.00774 0.01655
|
|
68 4S 0.19167 2.97810 0.00000 0.12381 -0.62343
|
|
69 5PX 0.00000 0.00000 0.00248 0.00000 0.00000
|
|
70 5PY -0.37798 -0.78037 0.00000 -0.03371 0.11322
|
|
71 5PZ 0.75991 -0.37812 0.00000 -0.00915 0.07413
|
|
72 6PX 0.00000 0.00000 -0.01018 0.00000 0.00000
|
|
73 6PY 0.54766 1.63171 0.00000 0.06321 -0.26265
|
|
74 6PZ -1.01884 0.80441 0.00000 0.01827 -0.17026
|
|
75 7PX 0.00000 0.00000 0.00625 0.00000 0.00000
|
|
76 7PY -0.22719 0.63950 0.00000 0.01297 -0.19889
|
|
77 7PZ 0.33781 0.43987 0.00000 0.02961 -0.09888
|
|
78 8D 0 0.00524 -0.01825 0.00000 -0.00216 -0.00687
|
|
79 8D+1 0.00000 0.00000 0.02788 0.00000 0.00000
|
|
80 8D-1 0.00796 0.04858 0.00000 0.02087 -0.00293
|
|
81 8D+2 0.02689 0.00374 0.00000 0.01372 0.02345
|
|
82 8D-2 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
83 9D 0 -0.19474 -0.08787 0.00000 0.00140 0.01808
|
|
84 9D+1 0.00000 0.00000 -0.01283 0.00000 0.00000
|
|
85 9D-1 -0.13919 0.42805 0.00000 0.00821 -0.09838
|
|
86 9D+2 -0.03709 -0.37149 0.00000 -0.01139 0.08511
|
|
87 9D-2 0.00000 0.00000 -0.00243 0.00000 0.00000
|
|
88 10F 0 0.03463 -0.01565 0.00000 0.13915 -0.48283
|
|
89 10F+1 0.00000 0.00000 -0.03436 0.00000 0.00000
|
|
90 10F-1 0.10512 0.00697 0.00000 -0.18514 0.19735
|
|
91 10F+2 -0.01140 0.14753 0.00000 -0.46475 0.41464
|
|
92 10F-2 0.00000 0.00000 0.54270 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.45312 0.00000 0.00000
|
|
94 10F-3 0.00652 0.11419 0.00000 0.47986 -0.19051
|
|
71 72 73 74 75
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 5.52842 5.53533 5.60376 5.60503 5.64949
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.02577 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.91411 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 1.70979 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.35843 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.86159 0.00000
|
|
6 6PX -0.00812 0.00000 0.00000 0.00000 -0.01405
|
|
7 6PY 0.00000 0.00000 0.07101 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.07425 0.00000
|
|
9 7PX 0.01133 0.00000 0.00000 0.00000 0.10620
|
|
10 7PY 0.00000 0.00000 0.82021 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.89118 0.00000
|
|
12 8PX 0.01716 0.00000 0.00000 0.00000 0.01061
|
|
13 8PY 0.00000 0.00000 -0.26963 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.26472 0.00000
|
|
15 9PX -0.00242 0.00000 0.00000 0.00000 -0.00670
|
|
16 9PY 0.00000 0.00000 0.19196 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.22036 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01957 0.00000
|
|
19 10D+1 0.00110 0.00000 0.00000 0.00000 -0.07549
|
|
20 10D-1 0.00000 0.00000 -0.37914 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.51546 0.00000
|
|
22 10D-2 0.00000 0.01038 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.12978 0.00000
|
|
24 11D+1 -0.03192 0.00000 0.00000 0.00000 -0.09890
|
|
25 11D-1 0.00000 0.00000 -0.06518 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.21795 0.00000
|
|
27 11D-2 0.00000 -0.08746 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00932 0.00000
|
|
29 12F+1 -0.01715 0.00000 0.00000 0.00000 0.17416
|
|
30 12F-1 0.00000 0.00000 0.15936 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.23786 0.00000
|
|
32 12F-2 0.00000 -0.07207 0.00000 0.00000 0.00000
|
|
33 12F+3 0.01773 0.00000 0.00000 0.00000 -0.02473
|
|
34 12F-3 0.00000 0.00000 -0.25137 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.00000 0.03394 0.02298 0.00000
|
|
36 2S 0.00000 0.00000 0.01818 0.06991 0.00000
|
|
37 3S 0.00000 0.00000 -0.07260 0.00530 0.00000
|
|
38 4S 0.00000 0.00000 -0.59424 -1.16000 0.00000
|
|
39 5PX -0.00908 0.00816 0.00000 0.00000 0.02552
|
|
40 5PY 0.00000 0.00000 -0.09147 -0.21094 0.00000
|
|
41 5PZ 0.00000 0.00000 0.03948 0.11725 0.00000
|
|
42 6PX 0.01916 -0.02404 0.00000 0.00000 -0.03470
|
|
43 6PY 0.00000 0.00000 0.28661 0.50965 0.00000
|
|
44 6PZ 0.00000 0.00000 -0.13457 -0.28331 0.00000
|
|
45 7PX -0.01406 0.01227 0.00000 0.00000 -0.04175
|
|
46 7PY 0.00000 0.00000 0.14768 0.35402 0.00000
|
|
47 7PZ 0.00000 0.00000 -0.07498 -0.18478 0.00000
|
|
48 8D 0 0.00000 0.00000 -0.01639 -0.07197 0.00000
|
|
49 8D+1 -0.00647 0.03875 0.00000 0.00000 0.02005
|
|
50 8D-1 0.00000 0.00000 -0.04997 -0.01590 0.00000
|
|
51 8D+2 0.00000 0.00000 0.01474 0.03087 0.00000
|
|
52 8D-2 0.01969 -0.01737 0.00000 0.00000 0.12367
|
|
53 9D 0 0.00000 0.00000 0.02675 0.04453 0.00000
|
|
54 9D+1 0.00173 -0.01577 0.00000 0.00000 -0.00705
|
|
55 9D-1 0.00000 0.00000 0.08032 0.17274 0.00000
|
|
56 9D+2 0.00000 0.00000 0.07878 0.17103 0.00000
|
|
57 9D-2 -0.00721 0.01037 0.00000 0.00000 0.01449
|
|
58 10F 0 0.00000 0.00000 -0.61229 -0.38243 0.00000
|
|
59 10F+1 0.55239 0.69192 0.00000 0.00000 0.27938
|
|
60 10F-1 0.00000 0.00000 -0.16199 0.42152 0.00000
|
|
61 10F+2 0.00000 0.00000 0.06249 -0.23013 0.00000
|
|
62 10F-2 0.41062 -0.12094 0.00000 0.00000 -0.12252
|
|
63 10F+3 -0.16202 -0.08992 0.00000 0.00000 0.64260
|
|
64 10F-3 0.00000 0.00000 -0.30945 -0.23003 0.00000
|
|
65 3 O 1S 0.00000 0.00000 -0.03394 0.02298 0.00000
|
|
66 2S 0.00000 0.00000 -0.01818 0.06991 0.00000
|
|
67 3S 0.00000 0.00000 0.07260 0.00530 0.00000
|
|
68 4S 0.00000 0.00000 0.59424 -1.16000 0.00000
|
|
69 5PX -0.00908 -0.00816 0.00000 0.00000 0.02552
|
|
70 5PY 0.00000 0.00000 -0.09147 0.21094 0.00000
|
|
71 5PZ 0.00000 0.00000 -0.03948 0.11725 0.00000
|
|
72 6PX 0.01916 0.02404 0.00000 0.00000 -0.03470
|
|
73 6PY 0.00000 0.00000 0.28661 -0.50965 0.00000
|
|
74 6PZ 0.00000 0.00000 0.13457 -0.28331 0.00000
|
|
75 7PX -0.01406 -0.01227 0.00000 0.00000 -0.04175
|
|
76 7PY 0.00000 0.00000 0.14768 -0.35402 0.00000
|
|
77 7PZ 0.00000 0.00000 0.07498 -0.18478 0.00000
|
|
78 8D 0 0.00000 0.00000 0.01639 -0.07197 0.00000
|
|
79 8D+1 -0.00647 -0.03875 0.00000 0.00000 0.02005
|
|
80 8D-1 0.00000 0.00000 -0.04997 0.01590 0.00000
|
|
81 8D+2 0.00000 0.00000 -0.01474 0.03087 0.00000
|
|
82 8D-2 -0.01969 -0.01737 0.00000 0.00000 -0.12367
|
|
83 9D 0 0.00000 0.00000 -0.02675 0.04453 0.00000
|
|
84 9D+1 0.00173 0.01577 0.00000 0.00000 -0.00705
|
|
85 9D-1 0.00000 0.00000 0.08032 -0.17274 0.00000
|
|
86 9D+2 0.00000 0.00000 -0.07878 0.17103 0.00000
|
|
87 9D-2 0.00721 0.01037 0.00000 0.00000 -0.01449
|
|
88 10F 0 0.00000 0.00000 0.61229 -0.38243 0.00000
|
|
89 10F+1 0.55239 -0.69192 0.00000 0.00000 0.27938
|
|
90 10F-1 0.00000 0.00000 -0.16199 -0.42152 0.00000
|
|
91 10F+2 0.00000 0.00000 -0.06249 -0.23013 0.00000
|
|
92 10F-2 -0.41062 -0.12094 0.00000 0.00000 0.12252
|
|
93 10F+3 -0.16202 0.08992 0.00000 0.00000 0.64260
|
|
94 10F-3 0.00000 0.00000 -0.30945 0.23003 0.00000
|
|
76 77 78 79 80
|
|
(A1)--V (A1)--V (B1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 5.70307 5.79970 5.84238 5.86065 6.00382
|
|
1 1 S 1S 0.01024 0.03768 0.00000 0.00000 0.00000
|
|
2 2S 0.75233 1.50647 0.00000 0.00000 0.00000
|
|
3 3S 1.18047 2.70894 0.00000 0.00000 0.00000
|
|
4 4S -1.14030 -2.27219 0.00000 0.00000 0.00000
|
|
5 5S 0.44149 1.51688 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.01081 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.13682
|
|
8 6PZ -0.09473 -0.10302 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.28593 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.36990
|
|
11 7PZ -0.53108 -1.64386 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.03587 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.37944
|
|
14 8PZ 0.29840 0.44621 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.03997 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.12930
|
|
17 9PZ -0.06384 -0.22479 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.14873 -0.23939 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.02492 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.12305
|
|
21 10D+2 -0.37809 -0.98203 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.11500 0.00000
|
|
23 11D 0 -0.12551 0.16533 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.13000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.29842
|
|
26 11D+2 -0.02393 -0.02299 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.26057 0.00000
|
|
28 12F 0 0.23518 0.23822 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 -0.07048 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.33994
|
|
31 12F+2 0.11442 0.47870 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 -0.36948 0.00000
|
|
33 12F+3 0.00000 0.00000 -0.39819 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.30776
|
|
35 2 O 1S 0.02004 0.04463 0.00000 0.00000 0.05701
|
|
36 2S -0.00562 0.06076 0.00000 0.00000 0.16441
|
|
37 3S -0.03796 -0.04539 0.00000 0.00000 -0.07057
|
|
38 4S -0.61403 -1.87187 0.00000 0.00000 -0.44150
|
|
39 5PX 0.00000 0.00000 0.10007 0.10637 0.00000
|
|
40 5PY -0.03158 -0.26045 0.00000 0.00000 -0.12262
|
|
41 5PZ 0.06397 0.11531 0.00000 0.00000 0.18408
|
|
42 6PX 0.00000 0.00000 -0.18163 -0.18639 0.00000
|
|
43 6PY 0.20789 0.75114 0.00000 0.00000 0.21244
|
|
44 6PZ -0.18947 -0.40566 0.00000 0.00000 -0.35606
|
|
45 7PX 0.00000 0.00000 -0.04317 -0.05811 0.00000
|
|
46 7PY 0.16774 0.56795 0.00000 0.00000 0.06356
|
|
47 7PZ -0.16159 -0.36333 0.00000 0.00000 -0.12481
|
|
48 8D 0 -0.06732 0.06803 0.00000 0.00000 -0.16035
|
|
49 8D+1 0.00000 0.00000 -0.17923 -0.08185 0.00000
|
|
50 8D-1 -0.00099 -0.11545 0.00000 0.00000 0.22670
|
|
51 8D+2 -0.15083 0.05024 0.00000 0.00000 0.14278
|
|
52 8D-2 0.00000 0.00000 0.12247 0.21152 0.00000
|
|
53 9D 0 0.00558 0.04338 0.00000 0.00000 -0.07157
|
|
54 9D+1 0.00000 0.00000 -0.05287 -0.03638 0.00000
|
|
55 9D-1 0.11979 0.27686 0.00000 0.00000 0.14087
|
|
56 9D+2 0.08585 0.23519 0.00000 0.00000 0.01938
|
|
57 9D-2 0.00000 0.00000 0.07277 0.07755 0.00000
|
|
58 10F 0 0.07747 -0.01262 0.00000 0.00000 0.03895
|
|
59 10F+1 0.00000 0.00000 -0.34738 0.14993 0.00000
|
|
60 10F-1 0.21690 -0.47697 0.00000 0.00000 0.47347
|
|
61 10F+2 -0.14393 -0.36017 0.00000 0.00000 0.42622
|
|
62 10F-2 0.00000 0.00000 0.56894 0.43463 0.00000
|
|
63 10F+3 0.00000 0.00000 0.25288 0.54209 0.00000
|
|
64 10F-3 0.62242 -0.02229 0.00000 0.00000 -0.22479
|
|
65 3 O 1S 0.02004 0.04463 0.00000 0.00000 -0.05701
|
|
66 2S -0.00562 0.06076 0.00000 0.00000 -0.16441
|
|
67 3S -0.03796 -0.04539 0.00000 0.00000 0.07057
|
|
68 4S -0.61403 -1.87187 0.00000 0.00000 0.44150
|
|
69 5PX 0.00000 0.00000 0.10007 -0.10637 0.00000
|
|
70 5PY 0.03158 0.26045 0.00000 0.00000 -0.12262
|
|
71 5PZ 0.06397 0.11531 0.00000 0.00000 -0.18408
|
|
72 6PX 0.00000 0.00000 -0.18163 0.18639 0.00000
|
|
73 6PY -0.20789 -0.75114 0.00000 0.00000 0.21244
|
|
74 6PZ -0.18947 -0.40566 0.00000 0.00000 0.35606
|
|
75 7PX 0.00000 0.00000 -0.04317 0.05811 0.00000
|
|
76 7PY -0.16774 -0.56795 0.00000 0.00000 0.06356
|
|
77 7PZ -0.16159 -0.36333 0.00000 0.00000 0.12481
|
|
78 8D 0 -0.06732 0.06803 0.00000 0.00000 0.16035
|
|
79 8D+1 0.00000 0.00000 -0.17923 0.08185 0.00000
|
|
80 8D-1 0.00099 0.11545 0.00000 0.00000 0.22670
|
|
81 8D+2 -0.15083 0.05024 0.00000 0.00000 -0.14278
|
|
82 8D-2 0.00000 0.00000 -0.12247 0.21152 0.00000
|
|
83 9D 0 0.00558 0.04338 0.00000 0.00000 0.07157
|
|
84 9D+1 0.00000 0.00000 -0.05287 0.03638 0.00000
|
|
85 9D-1 -0.11979 -0.27686 0.00000 0.00000 0.14087
|
|
86 9D+2 0.08585 0.23519 0.00000 0.00000 -0.01938
|
|
87 9D-2 0.00000 0.00000 -0.07277 0.07755 0.00000
|
|
88 10F 0 0.07747 -0.01262 0.00000 0.00000 -0.03895
|
|
89 10F+1 0.00000 0.00000 -0.34738 -0.14993 0.00000
|
|
90 10F-1 -0.21690 0.47697 0.00000 0.00000 0.47347
|
|
91 10F+2 -0.14393 -0.36017 0.00000 0.00000 -0.42622
|
|
92 10F-2 0.00000 0.00000 -0.56894 0.43463 0.00000
|
|
93 10F+3 0.00000 0.00000 0.25288 -0.54209 0.00000
|
|
94 10F-3 -0.62242 0.02229 0.00000 0.00000 -0.22479
|
|
81 82 83 84 85
|
|
(B2)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 6.15424 6.22734 6.70934 6.74785 6.76557
|
|
1 1 S 1S 0.00000 0.07373 0.00000 0.00000 0.00120
|
|
2 2S 0.00000 1.54811 0.00000 0.00000 0.05951
|
|
3 3S 0.00000 3.49032 0.00000 0.00000 0.09821
|
|
4 4S 0.00000 -2.30152 0.00000 0.00000 -0.10417
|
|
5 5S 0.00000 2.51794 0.00000 0.00000 0.22097
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.12198 0.00000 0.00000 0.02654 0.00000
|
|
8 6PZ 0.00000 -0.02996 0.00000 0.00000 -0.01156
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.21129 0.00000 0.00000 0.24439 0.00000
|
|
11 7PZ 0.00000 -2.03368 0.00000 0.00000 -0.09856
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.41544 0.00000 0.00000 -0.09717 0.00000
|
|
14 8PZ 0.00000 0.21545 0.00000 0.00000 0.04288
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.15330 0.00000 0.00000 0.14713 0.00000
|
|
17 9PZ 0.00000 -0.59538 0.00000 0.00000 -0.05239
|
|
18 10D 0 0.00000 -0.23881 0.00000 0.00000 0.06375
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.07817 0.00000 0.00000 -0.22445 0.00000
|
|
21 10D+2 0.00000 -1.24470 0.00000 0.00000 -0.18089
|
|
22 10D-2 0.00000 0.00000 0.05383 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.13501 0.00000 0.00000 -0.02186
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.38322 0.00000 0.00000 0.04391 0.00000
|
|
26 11D+2 0.00000 -0.60539 0.00000 0.00000 0.02059
|
|
27 11D-2 0.00000 0.00000 -0.03940 0.00000 0.00000
|
|
28 12F 0 0.00000 0.55647 0.00000 0.00000 -0.10465
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.48363 0.00000 0.00000 0.02637 0.00000
|
|
31 12F+2 0.00000 0.83388 0.00000 0.00000 0.01917
|
|
32 12F-2 0.00000 0.00000 0.08852 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.13425 0.00000 0.00000 0.08053 0.00000
|
|
35 2 O 1S 0.06396 0.18890 0.00000 0.00554 -0.01206
|
|
36 2S 0.16529 0.38270 0.00000 0.01759 -0.00999
|
|
37 3S -0.09908 -0.28475 0.00000 -0.00622 0.03421
|
|
38 4S -0.26508 -3.05554 0.00000 -0.25456 -0.18545
|
|
39 5PX 0.00000 0.00000 -0.00675 0.00000 0.00000
|
|
40 5PY -0.19420 -0.44736 0.00000 -0.04355 -0.02732
|
|
41 5PZ -0.05439 0.30952 0.00000 -0.01756 0.00042
|
|
42 6PX 0.00000 0.00000 0.01792 0.00000 0.00000
|
|
43 6PY 0.34748 1.25961 0.00000 0.10310 0.05588
|
|
44 6PZ 0.13329 -0.83354 0.00000 0.03014 -0.00335
|
|
45 7PX 0.00000 0.00000 -0.00834 0.00000 0.00000
|
|
46 7PY 0.01754 0.87751 0.00000 0.03038 0.04501
|
|
47 7PZ 0.00304 -0.46413 0.00000 -0.06181 -0.03931
|
|
48 8D 0 0.26511 0.02145 0.00000 -0.39015 0.61233
|
|
49 8D+1 0.00000 0.00000 0.68763 0.00000 0.00000
|
|
50 8D-1 0.03955 0.28194 0.00000 -0.45192 0.28909
|
|
51 8D+2 0.21121 0.15944 0.00000 0.56744 -0.47118
|
|
52 8D-2 0.00000 0.00000 0.45369 0.00000 0.00000
|
|
53 9D 0 0.08584 0.07331 0.00000 0.22874 -0.33068
|
|
54 9D+1 0.00000 0.00000 -0.34800 0.00000 0.00000
|
|
55 9D-1 -0.02110 0.42746 0.00000 0.23251 -0.15915
|
|
56 9D+2 0.09092 0.36488 0.00000 -0.29373 0.26859
|
|
57 9D-2 0.00000 0.00000 -0.25066 0.00000 0.00000
|
|
58 10F 0 0.30460 0.33974 0.00000 0.03210 -0.07297
|
|
59 10F+1 0.00000 0.00000 -0.03209 0.00000 0.00000
|
|
60 10F-1 -0.43740 0.10443 0.00000 -0.02732 0.01244
|
|
61 10F+2 0.24707 0.32777 0.00000 -0.03181 -0.03101
|
|
62 10F-2 0.00000 0.00000 -0.01289 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 -0.05429 0.00000 0.00000
|
|
64 10F-3 -0.33495 -0.11222 0.00000 0.06079 -0.05026
|
|
65 3 O 1S -0.06396 0.18890 0.00000 -0.00554 -0.01206
|
|
66 2S -0.16529 0.38270 0.00000 -0.01759 -0.00999
|
|
67 3S 0.09908 -0.28475 0.00000 0.00622 0.03421
|
|
68 4S 0.26508 -3.05554 0.00000 0.25456 -0.18545
|
|
69 5PX 0.00000 0.00000 0.00675 0.00000 0.00000
|
|
70 5PY -0.19420 0.44736 0.00000 -0.04355 0.02732
|
|
71 5PZ 0.05439 0.30952 0.00000 0.01756 0.00042
|
|
72 6PX 0.00000 0.00000 -0.01792 0.00000 0.00000
|
|
73 6PY 0.34748 -1.25961 0.00000 0.10310 -0.05588
|
|
74 6PZ -0.13329 -0.83354 0.00000 -0.03014 -0.00335
|
|
75 7PX 0.00000 0.00000 0.00834 0.00000 0.00000
|
|
76 7PY 0.01754 -0.87751 0.00000 0.03038 -0.04501
|
|
77 7PZ -0.00304 -0.46413 0.00000 0.06181 -0.03931
|
|
78 8D 0 -0.26511 0.02145 0.00000 0.39015 0.61233
|
|
79 8D+1 0.00000 0.00000 -0.68763 0.00000 0.00000
|
|
80 8D-1 0.03955 -0.28194 0.00000 -0.45192 -0.28909
|
|
81 8D+2 -0.21121 0.15944 0.00000 -0.56744 -0.47118
|
|
82 8D-2 0.00000 0.00000 0.45369 0.00000 0.00000
|
|
83 9D 0 -0.08584 0.07331 0.00000 -0.22874 -0.33068
|
|
84 9D+1 0.00000 0.00000 0.34800 0.00000 0.00000
|
|
85 9D-1 -0.02110 -0.42746 0.00000 0.23251 0.15915
|
|
86 9D+2 -0.09092 0.36488 0.00000 0.29373 0.26859
|
|
87 9D-2 0.00000 0.00000 -0.25066 0.00000 0.00000
|
|
88 10F 0 -0.30460 0.33974 0.00000 -0.03210 -0.07297
|
|
89 10F+1 0.00000 0.00000 0.03209 0.00000 0.00000
|
|
90 10F-1 -0.43740 -0.10443 0.00000 -0.02732 -0.01244
|
|
91 10F+2 -0.24707 0.32777 0.00000 0.03181 -0.03101
|
|
92 10F-2 0.00000 0.00000 -0.01289 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.05429 0.00000 0.00000
|
|
94 10F-3 -0.33495 0.11222 0.00000 0.06079 0.05026
|
|
86 87 88 89 90
|
|
(B1)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 6.78864 7.12221 7.12783 7.16639 7.23299
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00100
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.07875
|
|
6 6PX 0.00045 -0.01891 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.01350 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01767
|
|
9 7PX 0.05035 -0.55120 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.23869 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.45955
|
|
12 8PX -0.00976 0.12486 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.08910 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.10991
|
|
15 9PX -0.03082 -0.11085 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.08770 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.14194
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.53979
|
|
19 10D+1 0.12083 0.29017 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.44299 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.30003
|
|
22 10D-2 0.00000 0.00000 -0.52248 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.08540
|
|
24 11D+1 -0.04249 0.08662 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.12312 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.04838
|
|
27 11D-2 0.00000 0.00000 -0.14743 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.12966
|
|
29 12F+1 -0.12227 -0.03780 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 -0.60174 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.05586
|
|
32 12F-2 0.00000 0.00000 0.35435 0.00000 0.00000
|
|
33 12F+3 -0.13016 0.34158 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 -0.25869 0.00000
|
|
35 2 O 1S 0.00000 0.00000 0.00000 -0.02032 0.05506
|
|
36 2S 0.00000 0.00000 0.00000 -0.03974 0.09780
|
|
37 3S 0.00000 0.00000 0.00000 0.04264 -0.12700
|
|
38 4S 0.00000 0.00000 0.00000 0.19365 -0.07521
|
|
39 5PX 0.01465 -0.04059 -0.05414 0.00000 0.00000
|
|
40 5PY 0.00000 0.00000 0.00000 0.05975 0.03902
|
|
41 5PZ 0.00000 0.00000 0.00000 0.07331 0.03541
|
|
42 6PX -0.03480 0.08771 0.12243 0.00000 0.00000
|
|
43 6PY 0.00000 0.00000 0.00000 -0.15043 -0.05529
|
|
44 6PZ 0.00000 0.00000 0.00000 -0.17911 -0.07452
|
|
45 7PX 0.02138 0.27046 0.27844 0.00000 0.00000
|
|
46 7PY 0.00000 0.00000 0.00000 -0.15871 -0.15170
|
|
47 7PZ 0.00000 0.00000 0.00000 -0.18267 -0.31106
|
|
48 8D 0 0.00000 0.00000 0.00000 0.68699 0.56745
|
|
49 8D+1 0.72742 -0.37262 -0.46952 0.00000 0.00000
|
|
50 8D-1 0.00000 0.00000 0.00000 -0.28767 -0.44979
|
|
51 8D+2 0.00000 0.00000 0.00000 0.26444 0.44145
|
|
52 8D-2 0.38162 0.74607 0.68846 0.00000 0.00000
|
|
53 9D 0 0.00000 0.00000 0.00000 -0.67707 -0.48553
|
|
54 9D+1 -0.42492 0.32875 0.39402 0.00000 0.00000
|
|
55 9D-1 0.00000 0.00000 0.00000 0.30385 0.39191
|
|
56 9D+2 0.00000 0.00000 0.00000 -0.29348 -0.37376
|
|
57 9D-2 -0.19617 -0.62828 -0.60611 0.00000 0.00000
|
|
58 10F 0 0.00000 0.00000 0.00000 -0.12836 0.02998
|
|
59 10F+1 -0.08748 0.04348 -0.01254 0.00000 0.00000
|
|
60 10F-1 0.00000 0.00000 0.00000 0.35878 0.17232
|
|
61 10F+2 0.00000 0.00000 0.00000 0.01749 0.05970
|
|
62 10F-2 0.10156 -0.17628 -0.18087 0.00000 0.00000
|
|
63 10F+3 -0.02885 -0.18377 -0.19302 0.00000 0.00000
|
|
64 10F-3 0.00000 0.00000 0.00000 0.11112 0.10773
|
|
65 3 O 1S 0.00000 0.00000 0.00000 0.02032 0.05506
|
|
66 2S 0.00000 0.00000 0.00000 0.03974 0.09780
|
|
67 3S 0.00000 0.00000 0.00000 -0.04264 -0.12700
|
|
68 4S 0.00000 0.00000 0.00000 -0.19365 -0.07521
|
|
69 5PX 0.01465 -0.04059 0.05414 0.00000 0.00000
|
|
70 5PY 0.00000 0.00000 0.00000 0.05975 -0.03902
|
|
71 5PZ 0.00000 0.00000 0.00000 -0.07331 0.03541
|
|
72 6PX -0.03480 0.08771 -0.12243 0.00000 0.00000
|
|
73 6PY 0.00000 0.00000 0.00000 -0.15043 0.05529
|
|
74 6PZ 0.00000 0.00000 0.00000 0.17911 -0.07452
|
|
75 7PX 0.02138 0.27046 -0.27844 0.00000 0.00000
|
|
76 7PY 0.00000 0.00000 0.00000 -0.15871 0.15170
|
|
77 7PZ 0.00000 0.00000 0.00000 0.18267 -0.31106
|
|
78 8D 0 0.00000 0.00000 0.00000 -0.68699 0.56745
|
|
79 8D+1 0.72742 -0.37262 0.46952 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 -0.28767 0.44979
|
|
81 8D+2 0.00000 0.00000 0.00000 -0.26444 0.44145
|
|
82 8D-2 -0.38162 -0.74607 0.68846 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00000 0.67707 -0.48553
|
|
84 9D+1 -0.42492 0.32875 -0.39402 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.30385 -0.39191
|
|
86 9D+2 0.00000 0.00000 0.00000 0.29348 -0.37376
|
|
87 9D-2 0.19617 0.62828 -0.60611 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.12836 0.02998
|
|
89 10F+1 -0.08748 0.04348 0.01254 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.35878 -0.17232
|
|
91 10F+2 0.00000 0.00000 0.00000 -0.01749 0.05970
|
|
92 10F-2 -0.10156 0.17628 -0.18087 0.00000 0.00000
|
|
93 10F+3 -0.02885 -0.18377 0.19302 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.11112 -0.10773
|
|
91 92 93 94
|
|
(B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 7.38895 7.40706 9.33341 9.87090
|
|
1 1 S 1S 0.00000 0.06534 0.00000 -0.03583
|
|
2 2S 0.00000 0.98666 0.00000 -0.74061
|
|
3 3S 0.00000 2.74559 0.00000 -1.62252
|
|
4 4S 0.00000 -1.13824 0.00000 1.18849
|
|
5 5S 0.00000 1.45687 0.00000 1.50471
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.05999 0.00000 -0.01186 0.00000
|
|
8 6PZ 0.00000 0.01339 0.00000 -0.01573
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 1.68743 0.00000 -0.72189 0.00000
|
|
11 7PZ 0.00000 -1.40260 0.00000 0.43699
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.29654 0.00000 0.23491 0.00000
|
|
14 8PZ 0.00000 -0.08490 0.00000 -0.06505
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.19824 0.00000 0.60014 0.00000
|
|
17 9PZ 0.00000 -0.25220 0.00000 -0.67545
|
|
18 10D 0 0.00000 -0.11613 0.00000 0.34989
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.36096 0.00000 0.42026 0.00000
|
|
21 10D+2 0.00000 -0.62138 0.00000 0.37314
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.09565 0.00000 0.01496
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.54726 0.00000 0.26825 0.00000
|
|
26 11D+2 0.00000 -0.53039 0.00000 0.36726
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.21313 0.00000 -0.44022
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 -0.00876 0.00000 -0.21383 0.00000
|
|
31 12F+2 0.00000 0.34729 0.00000 -0.60641
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 -0.16378 0.00000 0.31664 0.00000
|
|
35 2 O 1S -0.04018 0.00629 0.94617 0.96914
|
|
36 2S 0.03682 0.14330 2.65943 2.86942
|
|
37 3S 0.20058 0.12641 -1.81169 -1.81471
|
|
38 4S -1.40466 -2.06637 -1.38715 -1.66745
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.21691 -0.27691 0.15012 0.15924
|
|
41 5PZ 0.14365 0.16232 -0.07885 -0.09792
|
|
42 6PX 0.00000 0.00000 0.00000 0.00000
|
|
43 6PY 0.50185 0.72839 -0.52011 -0.67753
|
|
44 6PZ -0.33523 -0.42810 0.27808 0.39786
|
|
45 7PX 0.00000 0.00000 0.00000 0.00000
|
|
46 7PY 0.64899 0.83492 0.25484 0.52637
|
|
47 7PZ -0.38702 -0.49145 -0.28586 -0.00334
|
|
48 8D 0 -0.05430 -0.09766 0.00603 -0.04616
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
50 8D-1 -0.63138 -0.61241 -0.08989 -0.04594
|
|
51 8D+2 -0.51704 -0.51427 -0.07017 -0.11343
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
53 9D 0 0.06160 0.13216 -0.04989 0.04062
|
|
54 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
55 9D-1 0.75404 0.82160 0.02593 -0.19644
|
|
56 9D+2 0.61106 0.69481 -0.03636 -0.00777
|
|
57 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
58 10F 0 0.14257 0.16763 0.00874 -0.10203
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.07122 0.05512 0.02976 -0.03438
|
|
61 10F+2 0.25949 0.25659 -0.03007 -0.08004
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 -0.17774 -0.16869 0.04542 0.01271
|
|
65 3 O 1S 0.04018 0.00629 -0.94617 0.96914
|
|
66 2S -0.03682 0.14330 -2.65943 2.86942
|
|
67 3S -0.20058 0.12641 1.81169 -1.81471
|
|
68 4S 1.40466 -2.06637 1.38715 -1.66745
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY -0.21691 0.27691 0.15012 -0.15924
|
|
71 5PZ -0.14365 0.16232 0.07885 -0.09792
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY 0.50185 -0.72839 -0.52011 0.67753
|
|
74 6PZ 0.33523 -0.42810 -0.27808 0.39786
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY 0.64899 -0.83492 0.25484 -0.52637
|
|
77 7PZ 0.38702 -0.49145 0.28586 -0.00334
|
|
78 8D 0 0.05430 -0.09766 -0.00603 -0.04616
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 -0.63138 0.61241 -0.08989 0.04594
|
|
81 8D+2 0.51704 -0.51427 0.07017 -0.11343
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 -0.06160 0.13216 0.04989 0.04062
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.75404 -0.82160 0.02593 0.19644
|
|
86 9D+2 -0.61106 0.69481 0.03636 -0.00777
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 -0.14257 0.16763 -0.00874 -0.10203
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.07122 -0.05512 0.02976 0.03438
|
|
91 10F+2 -0.25949 0.25659 0.03007 -0.08004
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 -0.17774 0.16869 0.04542 -0.01271
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08130
|
|
2 2S -0.29336 1.06201
|
|
3 3S 0.04954 -0.18531 0.36265
|
|
4 4S -0.01224 0.04007 0.05573 0.01349
|
|
5 5S 0.02426 -0.09570 0.18940 0.02868 0.26472
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00392 0.01790 -0.02858 -0.00728 -0.08662
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01005 -0.04122 0.08543 0.01275 0.18502
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00425 -0.01701 0.03088 0.00416 0.08679
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00585 -0.02286 0.04582 0.00692 0.06223
|
|
18 10D 0 0.00112 -0.00477 0.00955 0.00163 0.02327
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00158 -0.00656 0.01405 0.00245 0.02810
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00088 -0.00382 0.00594 0.00103 0.01974
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00047 -0.00257 0.00474 0.00091 0.03849
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00026 -0.00087 0.00186 0.00023 -0.00442
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00050 -0.00180 0.00346 0.00046 -0.00298
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414
|
|
36 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084
|
|
37 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325
|
|
38 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00572 0.02040 -0.04510 -0.00789 0.02482
|
|
41 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174
|
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6PY -0.00711 0.02540 -0.05662 -0.00992 0.03219
|
|
44 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800
|
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 7PY -0.00279 0.00959 -0.02386 -0.00461 0.02842
|
|
47 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953
|
|
48 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 8D-1 -0.00030 0.00107 -0.00235 -0.00036 0.00086
|
|
51 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133
|
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 9D-1 -0.00070 0.00242 -0.00571 -0.00092 0.00448
|
|
56 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302
|
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 -0.00001 0.00003 -0.00010 0.00000 0.00022
|
|
61 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 0.00010 -0.00034 0.00076 0.00013 -0.00045
|
|
65 3 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414
|
|
66 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084
|
|
67 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325
|
|
68 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY 0.00572 -0.02040 0.04510 0.00789 -0.02482
|
|
71 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY 0.00711 -0.02540 0.05662 0.00992 -0.03219
|
|
74 6PZ 0.00197 -0.00474 0.01739 0.00270 -0.07800
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY 0.00279 -0.00959 0.02386 0.00461 -0.02842
|
|
77 7PZ -0.00151 0.00792 -0.00944 -0.00133 -0.07953
|
|
78 8D 0 -0.00003 0.00010 -0.00020 -0.00005 0.00033
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00030 -0.00107 0.00235 0.00036 -0.00086
|
|
81 8D+2 -0.00023 0.00085 -0.00179 -0.00029 0.00085
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 -0.00023 0.00093 -0.00187 -0.00035 -0.00133
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00070 -0.00242 0.00571 0.00092 -0.00448
|
|
86 9D+2 -0.00055 0.00199 -0.00453 -0.00078 0.00302
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 -0.00012 0.00041 -0.00092 -0.00015 0.00032
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00001 -0.00003 0.00010 0.00000 -0.00022
|
|
91 10F+2 -0.00017 0.00057 -0.00128 -0.00021 0.00049
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 -0.00010 0.00034 -0.00076 -0.00013 0.00045
|
|
6 7 8 9 10
|
|
6 6PX 0.96944
|
|
7 6PY 0.00000 0.98146
|
|
8 6PZ 0.00000 0.00000 0.99290
|
|
9 7PX -0.06252 0.00000 0.00000 0.12096
|
|
10 7PY 0.00000 -0.06766 0.00000 0.00000 0.09729
|
|
11 7PZ 0.00000 0.00000 -0.09910 0.00000 0.00000
|
|
12 8PX 0.03714 0.00000 0.00000 0.04927 0.00000
|
|
13 8PY 0.00000 0.02549 0.00000 0.00000 0.05466
|
|
14 8PZ 0.00000 0.00000 0.01270 0.00000 0.00000
|
|
15 9PX -0.01903 0.00000 0.00000 0.04414 0.00000
|
|
16 9PY 0.00000 -0.00117 0.00000 0.00000 0.00179
|
|
17 9PZ 0.00000 0.00000 -0.02563 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00267 0.00000 0.00000
|
|
19 10D+1 0.00658 0.00000 0.00000 -0.01271 0.00000
|
|
20 10D-1 0.00000 0.00796 0.00000 0.00000 -0.00912
|
|
21 10D+2 0.00000 0.00000 -0.00757 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00285 0.00000 0.00000
|
|
24 11D+1 0.00537 0.00000 0.00000 -0.01306 0.00000
|
|
25 11D-1 0.00000 0.01249 0.00000 0.00000 -0.02179
|
|
26 11D+2 0.00000 0.00000 -0.01382 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00197 0.00000 0.00000
|
|
29 12F+1 -0.00004 0.00000 0.00000 -0.00012 0.00000
|
|
30 12F-1 0.00000 0.00024 0.00000 0.00000 -0.00083
|
|
31 12F+2 0.00000 0.00000 0.00259 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00353 0.00000 0.00000 -0.00728 0.00000
|
|
34 12F-3 0.00000 0.00213 0.00000 0.00000 -0.00334
|
|
35 2 O 1S 0.00000 0.00773 -0.00694 0.00000 -0.00708
|
|
36 2S 0.00000 -0.01844 0.01645 0.00000 0.01889
|
|
37 3S 0.00000 -0.00364 0.00386 0.00000 0.00310
|
|
38 4S 0.00000 0.00604 0.01068 0.00000 -0.01404
|
|
39 5PX -0.02862 0.00000 0.00000 0.06132 0.00000
|
|
40 5PY 0.00000 0.02793 -0.02958 0.00000 -0.04697
|
|
41 5PZ 0.00000 -0.02532 0.00910 0.00000 0.04291
|
|
42 6PX -0.03764 0.00000 0.00000 0.08108 0.00000
|
|
43 6PY 0.00000 0.03596 -0.03826 0.00000 -0.06042
|
|
44 6PZ 0.00000 -0.03242 0.01103 0.00000 0.05485
|
|
45 7PX -0.02479 0.00000 0.00000 0.05324 0.00000
|
|
46 7PY 0.00000 0.01794 -0.02472 0.00000 -0.03201
|
|
47 7PZ 0.00000 -0.01798 0.01459 0.00000 0.03140
|
|
48 8D 0 0.00000 0.00005 -0.00062 0.00000 -0.00003
|
|
49 8D+1 -0.00047 0.00000 0.00000 0.00106 0.00000
|
|
50 8D-1 0.00000 0.00140 -0.00052 0.00000 -0.00235
|
|
51 8D+2 0.00000 0.00098 -0.00105 0.00000 -0.00163
|
|
52 8D-2 0.00091 0.00000 0.00000 -0.00200 0.00000
|
|
53 9D 0 0.00000 -0.00002 -0.00178 0.00000 -0.00003
|
|
54 9D+1 -0.00206 0.00000 0.00000 0.00455 0.00000
|
|
55 9D-1 0.00000 0.00418 -0.00183 0.00000 -0.00691
|
|
56 9D+2 0.00000 0.00277 -0.00329 0.00000 -0.00442
|
|
57 9D-2 0.00343 0.00000 0.00000 -0.00781 0.00000
|
|
58 10F 0 0.00000 0.00055 -0.00038 0.00000 -0.00094
|
|
59 10F+1 0.00007 0.00000 0.00000 -0.00017 0.00000
|
|
60 10F-1 0.00000 0.00034 0.00052 0.00000 -0.00056
|
|
61 10F+2 0.00000 0.00078 -0.00042 0.00000 -0.00129
|
|
62 10F-2 0.00060 0.00000 0.00000 -0.00121 0.00000
|
|
63 10F+3 0.00059 0.00000 0.00000 -0.00120 0.00000
|
|
64 10F-3 0.00000 -0.00035 0.00056 0.00000 0.00056
|
|
65 3 O 1S 0.00000 -0.00773 -0.00694 0.00000 0.00708
|
|
66 2S 0.00000 0.01844 0.01645 0.00000 -0.01889
|
|
67 3S 0.00000 0.00364 0.00386 0.00000 -0.00310
|
|
68 4S 0.00000 -0.00604 0.01068 0.00000 0.01404
|
|
69 5PX -0.02862 0.00000 0.00000 0.06132 0.00000
|
|
70 5PY 0.00000 0.02793 0.02958 0.00000 -0.04697
|
|
71 5PZ 0.00000 0.02532 0.00910 0.00000 -0.04291
|
|
72 6PX -0.03764 0.00000 0.00000 0.08108 0.00000
|
|
73 6PY 0.00000 0.03596 0.03826 0.00000 -0.06042
|
|
74 6PZ 0.00000 0.03242 0.01103 0.00000 -0.05485
|
|
75 7PX -0.02479 0.00000 0.00000 0.05324 0.00000
|
|
76 7PY 0.00000 0.01794 0.02472 0.00000 -0.03201
|
|
77 7PZ 0.00000 0.01798 0.01459 0.00000 -0.03140
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|
78 8D 0 -0.00006 -0.00020 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00034 0.00039 0.00000 0.00000 0.00001
|
|
81 8D+2 -0.00020 -0.00027 0.00001 0.00000 -0.00001
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 -0.00046 0.00055 0.00003 0.00000 -0.00003
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 -0.00004 0.00107 -0.00001 0.00000 0.00002
|
|
86 9D+2 -0.00019 -0.00054 0.00003 0.00000 -0.00004
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00005 0.00014 0.00001 0.00000 -0.00001
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00011 0.00017 0.00001 0.00000 0.00000
|
|
91 10F+2 0.00001 0.00006 0.00001 0.00000 -0.00001
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00018 0.00009 0.00001 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 8D+2 0.00008
|
|
52 8D-2 0.00000 0.00006
|
|
53 9D 0 0.00014 0.00000 0.00070
|
|
54 9D+1 0.00000 -0.00014 0.00000 0.00036
|
|
55 9D-1 0.00017 0.00000 -0.00024 0.00000 0.00101
|
|
56 9D+2 0.00025 0.00000 0.00050 0.00000 0.00045
|
|
57 9D-2 0.00000 0.00024 0.00000 -0.00059 0.00000
|
|
58 10F 0 0.00003 0.00000 0.00003 0.00000 0.00011
|
|
59 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
60 10F-1 -0.00002 0.00000 -0.00016 0.00000 0.00011
|
|
61 10F+2 0.00004 0.00000 0.00002 0.00000 0.00016
|
|
62 10F-2 0.00000 0.00004 0.00000 -0.00009 0.00000
|
|
63 10F+3 0.00000 0.00003 0.00000 -0.00008 0.00000
|
|
64 10F-3 -0.00004 0.00000 -0.00007 0.00000 -0.00006
|
|
65 3 O 1S -0.00008 0.00000 -0.00034 0.00000 -0.00027
|
|
66 2S 0.00022 0.00000 0.00070 0.00000 0.00086
|
|
67 3S 0.00007 0.00000 0.00027 0.00000 0.00017
|
|
68 4S -0.00002 0.00000 0.00111 0.00000 -0.00087
|
|
69 5PX 0.00000 0.00015 0.00000 -0.00092 0.00000
|
|
70 5PY 0.00023 0.00000 0.00016 0.00000 0.00044
|
|
71 5PZ -0.00007 0.00000 0.00072 0.00000 -0.00046
|
|
72 6PX 0.00000 0.00015 0.00000 -0.00111 0.00000
|
|
73 6PY 0.00028 0.00000 0.00011 0.00000 0.00063
|
|
74 6PZ -0.00009 0.00000 0.00092 0.00000 -0.00056
|
|
75 7PX 0.00000 0.00035 0.00000 -0.00141 0.00000
|
|
76 7PY 0.00020 0.00000 0.00046 0.00000 -0.00004
|
|
77 7PZ -0.00027 0.00000 0.00055 0.00000 -0.00107
|
|
78 8D 0 0.00001 0.00000 0.00003 0.00000 0.00001
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00001 0.00000 0.00003 0.00000 0.00002
|
|
81 8D+2 0.00000 0.00000 0.00002 0.00000 -0.00001
|
|
82 8D-2 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
83 9D 0 0.00002 0.00000 0.00016 0.00000 -0.00005
|
|
84 9D+1 0.00000 -0.00001 0.00000 -0.00002 0.00000
|
|
85 9D-1 0.00001 0.00000 0.00005 0.00000 0.00005
|
|
86 9D+2 0.00002 0.00000 0.00012 0.00000 -0.00004
|
|
87 9D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00003 0.00000 -0.00002
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 10F-1 0.00001 0.00000 0.00005 0.00000 0.00001
|
|
91 10F+2 0.00000 0.00000 0.00002 0.00000 -0.00003
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
94 10F-3 0.00001 0.00000 0.00004 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 9D+2 0.00078
|
|
57 9D-2 0.00000 0.00097
|
|
58 10F 0 0.00010 0.00000 0.00002
|
|
59 10F+1 0.00000 0.00001 0.00000 0.00000
|
|
60 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00004
|
|
61 10F+2 0.00013 0.00000 0.00002 0.00000 0.00001
|
|
62 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
64 10F-3 -0.00011 0.00000 -0.00001 0.00000 0.00001
|
|
65 3 O 1S -0.00037 0.00000 -0.00004 0.00000 0.00001
|
|
66 2S 0.00093 0.00000 0.00017 0.00000 0.00002
|
|
67 3S 0.00028 0.00000 0.00005 0.00000 -0.00002
|
|
68 4S 0.00021 0.00000 -0.00001 0.00000 -0.00024
|
|
69 5PX 0.00000 0.00112 0.00000 -0.00007 0.00000
|
|
70 5PY 0.00019 0.00000 -0.00002 0.00000 0.00025
|
|
71 5PZ 0.00010 0.00000 0.00024 0.00000 -0.00017
|
|
72 6PX 0.00000 0.00131 0.00000 -0.00010 0.00000
|
|
73 6PY 0.00020 0.00000 -0.00003 0.00000 0.00034
|
|
74 6PZ 0.00015 0.00000 0.00031 0.00000 -0.00022
|
|
75 7PX 0.00000 0.00193 0.00000 -0.00006 0.00000
|
|
76 7PY 0.00019 0.00000 -0.00005 0.00000 0.00011
|
|
77 7PZ -0.00054 0.00000 0.00014 0.00000 -0.00017
|
|
78 8D 0 0.00003 0.00000 0.00001 0.00000 -0.00001
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00004 0.00000 0.00001 0.00000 0.00000
|
|
81 8D+2 0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
82 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00012 0.00000 0.00003 0.00000 -0.00005
|
|
84 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
85 9D-1 0.00004 0.00000 0.00002 0.00000 0.00001
|
|
86 9D+2 0.00012 0.00000 0.00001 0.00000 -0.00005
|
|
87 9D-2 0.00000 -0.00004 0.00000 -0.00001 0.00000
|
|
88 10F 0 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
89 10F+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00005 0.00000 0.00001 0.00000 -0.00001
|
|
91 10F+2 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
92 10F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00004 0.00000 0.00000 0.00000 -0.00001
|
|
61 62 63 64 65
|
|
61 10F+2 0.00003
|
|
62 10F-2 0.00000 0.00002
|
|
63 10F+3 0.00000 0.00002 0.00002
|
|
64 10F-3 -0.00002 0.00000 0.00000 0.00002
|
|
65 3 O 1S -0.00005 0.00000 0.00000 -0.00001 1.00125
|
|
66 2S 0.00016 0.00000 0.00000 0.00002 -0.12403
|
|
67 3S 0.00004 0.00000 0.00000 0.00000 0.01021
|
|
68 4S -0.00008 0.00000 0.00000 0.00002 -0.07345
|
|
69 5PX 0.00000 0.00018 -0.00004 0.00000 0.00000
|
|
70 5PY 0.00004 0.00000 0.00000 0.00023 0.01121
|
|
71 5PZ 0.00018 0.00000 0.00000 -0.00017 0.00553
|
|
72 6PX 0.00000 0.00021 -0.00008 0.00000 0.00000
|
|
73 6PY 0.00005 0.00000 0.00000 0.00030 0.00912
|
|
74 6PZ 0.00023 0.00000 0.00000 -0.00022 0.00430
|
|
75 7PX 0.00000 0.00030 0.00007 0.00000 0.00000
|
|
76 7PY -0.00001 0.00000 0.00000 0.00018 0.01299
|
|
77 7PZ 0.00006 0.00000 0.00000 -0.00009 0.00608
|
|
78 8D 0 0.00001 0.00000 0.00000 -0.00001 0.00005
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00001 0.00000 0.00000 0.00000 -0.00020
|
|
81 8D+2 0.00000 0.00000 0.00000 -0.00001 0.00017
|
|
82 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
83 9D 0 0.00002 0.00000 0.00000 -0.00004 0.00000
|
|
84 9D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
85 9D-1 0.00003 0.00000 0.00000 0.00000 -0.00083
|
|
86 9D+2 0.00001 0.00000 0.00000 -0.00004 0.00067
|
|
87 9D-2 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00001 0.00000 0.00000 -0.00001 -0.00008
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00031
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00022
|
|
66 67 68 69 70
|
|
66 2S 0.28549
|
|
67 3S 0.07891 0.02399
|
|
68 4S 0.18860 0.05353 0.13789
|
|
69 5PX 0.00000 0.00000 0.00000 0.08648
|
|
70 5PY -0.02737 -0.00975 -0.04032 0.00000 0.09463
|
|
71 5PZ -0.01383 -0.00501 -0.01724 0.00000 -0.00866
|
|
72 6PX 0.00000 0.00000 0.00000 0.11248 0.00000
|
|
73 6PY -0.03059 -0.01141 -0.04870 0.00000 0.12097
|
|
74 6PZ -0.01522 -0.00579 -0.02034 0.00000 -0.01242
|
|
75 7PX 0.00000 0.00000 0.00000 0.08554 0.00000
|
|
76 7PY -0.03401 -0.01102 -0.03760 0.00000 0.07829
|
|
77 7PZ -0.01652 -0.00543 -0.01337 0.00000 -0.01394
|
|
78 8D 0 0.00002 0.00003 0.00017 0.00000 -0.00146
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000
|
|
80 8D-1 0.00057 0.00008 -0.00048 0.00000 0.00168
|
|
81 8D+2 -0.00059 -0.00009 0.00036 0.00000 -0.00261
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
83 9D 0 0.00035 0.00017 0.00104 0.00000 -0.00568
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000
|
|
85 9D-1 0.00068 -0.00007 -0.00186 0.00000 0.00430
|
|
86 9D+2 -0.00064 0.00006 0.00170 0.00000 -0.00820
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00904 0.00000
|
|
88 10F 0 -0.00024 -0.00003 0.00023 0.00000 -0.00098
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
90 10F-1 0.00015 0.00004 0.00008 0.00000 -0.00087
|
|
91 10F+2 -0.00051 -0.00009 0.00018 0.00000 -0.00121
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00141 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000
|
|
94 10F-3 -0.00038 -0.00007 0.00005 0.00000 -0.00106
|
|
71 72 73 74 75
|
|
71 5PZ 0.11422
|
|
72 6PX 0.00000 0.14632
|
|
73 6PY -0.01210 0.00000 0.15473
|
|
74 6PZ 0.14636 0.00000 -0.01717 0.18760
|
|
75 7PX 0.00000 0.11114 0.00000 0.00000 0.08533
|
|
76 7PY -0.01301 0.00000 0.09993 -0.01791 0.00000
|
|
77 7PZ 0.10879 0.00000 -0.01878 0.13935 0.00000
|
|
78 8D 0 0.00134 0.00000 -0.00189 0.00173 0.00000
|
|
79 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122
|
|
80 8D-1 0.00245 0.00000 0.00215 0.00313 0.00000
|
|
81 8D+2 -0.00020 0.00000 -0.00335 -0.00024 0.00000
|
|
82 8D-2 0.00000 0.00284 0.00000 0.00000 0.00211
|
|
83 9D 0 0.00664 0.00000 -0.00734 0.00859 0.00000
|
|
84 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541
|
|
85 9D-1 0.00884 0.00000 0.00547 0.01129 0.00000
|
|
86 9D+2 0.00030 0.00000 -0.01054 0.00048 0.00000
|
|
87 9D-2 0.00000 0.01178 0.00000 0.00000 0.00881
|
|
88 10F 0 -0.00052 0.00000 -0.00126 -0.00066 0.00000
|
|
89 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008
|
|
90 10F-1 0.00186 0.00000 -0.00114 0.00240 0.00000
|
|
91 10F+2 -0.00091 0.00000 -0.00156 -0.00116 0.00000
|
|
92 10F-2 0.00000 0.00184 0.00000 0.00000 0.00137
|
|
93 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113
|
|
94 10F-3 0.00001 0.00000 -0.00137 0.00002 0.00000
|
|
76 77 78 79 80
|
|
76 7PY 0.06651
|
|
77 7PZ -0.01564 0.10657
|
|
78 8D 0 -0.00128 0.00129 0.00004
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00002
|
|
80 8D-1 0.00114 0.00206 0.00000 0.00000 0.00010
|
|
81 8D+2 -0.00204 0.00000 0.00004 0.00000 -0.00006
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
83 9D 0 -0.00496 0.00654 0.00016 0.00000 0.00004
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
85 9D-1 0.00280 0.00784 0.00003 0.00000 0.00032
|
|
86 9D+2 -0.00656 0.00076 0.00013 0.00000 -0.00017
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
88 10F 0 -0.00072 -0.00039 0.00001 0.00000 -0.00004
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 -0.00083 0.00174 0.00004 0.00000 0.00003
|
|
91 10F+2 -0.00086 -0.00073 0.00001 0.00000 -0.00005
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
94 10F-3 -0.00082 0.00006 0.00002 0.00000 -0.00002
|
|
81 82 83 84 85
|
|
81 8D+2 0.00008
|
|
82 8D-2 0.00000 0.00006
|
|
83 9D 0 0.00014 0.00000 0.00070
|
|
84 9D+1 0.00000 0.00014 0.00000 0.00036
|
|
85 9D-1 -0.00017 0.00000 0.00024 0.00000 0.00101
|
|
86 9D+2 0.00025 0.00000 0.00050 0.00000 -0.00045
|
|
87 9D-2 0.00000 0.00024 0.00000 0.00059 0.00000
|
|
88 10F 0 0.00003 0.00000 0.00003 0.00000 -0.00011
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 10F-1 0.00002 0.00000 0.00016 0.00000 0.00011
|
|
91 10F+2 0.00004 0.00000 0.00002 0.00000 -0.00016
|
|
92 10F-2 0.00000 0.00004 0.00000 0.00009 0.00000
|
|
93 10F+3 0.00000 -0.00003 0.00000 -0.00008 0.00000
|
|
94 10F-3 0.00004 0.00000 0.00007 0.00000 -0.00006
|
|
86 87 88 89 90
|
|
86 9D+2 0.00078
|
|
87 9D-2 0.00000 0.00097
|
|
88 10F 0 0.00010 0.00000 0.00002
|
|
89 10F+1 0.00000 -0.00001 0.00000 0.00000
|
|
90 10F-1 0.00008 0.00000 0.00000 0.00000 0.00004
|
|
91 10F+2 0.00013 0.00000 0.00002 0.00000 -0.00001
|
|
92 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00011 0.00000 0.00001 0.00000 0.00001
|
|
91 92 93 94
|
|
91 10F+2 0.00003
|
|
92 10F-2 0.00000 0.00002
|
|
93 10F+3 0.00000 -0.00002 0.00002
|
|
94 10F-3 0.00002 0.00000 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08130
|
|
2 2S -0.29336 1.06201
|
|
3 3S 0.04954 -0.18531 0.36265
|
|
4 4S -0.01224 0.04007 0.05573 0.01349
|
|
5 5S 0.02426 -0.09570 0.18940 0.02868 0.26472
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00392 0.01790 -0.02858 -0.00728 -0.08662
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01005 -0.04122 0.08543 0.01275 0.18502
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00425 -0.01701 0.03088 0.00416 0.08679
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00585 -0.02286 0.04582 0.00692 0.06223
|
|
18 10D 0 0.00112 -0.00477 0.00955 0.00163 0.02327
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00158 -0.00656 0.01405 0.00245 0.02810
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00088 -0.00382 0.00594 0.00103 0.01974
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00047 -0.00257 0.00474 0.00091 0.03849
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00026 -0.00087 0.00186 0.00023 -0.00442
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00050 -0.00180 0.00346 0.00046 -0.00298
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 O 1S -0.00013 0.00165 0.00533 0.00125 0.00414
|
|
36 2S -0.00016 -0.00101 -0.01456 -0.00545 -0.01084
|
|
37 3S -0.00042 0.00110 -0.00696 -0.00203 -0.00325
|
|
38 4S -0.00602 0.02149 -0.05313 -0.01035 -0.03128
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY -0.00572 0.02040 -0.04510 -0.00789 0.02482
|
|
41 5PZ 0.00154 -0.00367 0.01341 0.00210 -0.06174
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76 7PY -0.03401 -0.01102 -0.03760 0.00000 0.07829
|
|
77 7PZ -0.01652 -0.00543 -0.01337 0.00000 -0.01394
|
|
78 8D 0 0.00002 0.00003 0.00017 0.00000 -0.00146
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00125 0.00000
|
|
80 8D-1 0.00057 0.00008 -0.00048 0.00000 0.00168
|
|
81 8D+2 -0.00059 -0.00009 0.00036 0.00000 -0.00261
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
83 9D 0 0.00035 0.00017 0.00104 0.00000 -0.00568
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00553 0.00000
|
|
85 9D-1 0.00068 -0.00007 -0.00186 0.00000 0.00430
|
|
86 9D+2 -0.00064 0.00006 0.00170 0.00000 -0.00820
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00904 0.00000
|
|
88 10F 0 -0.00024 -0.00003 0.00023 0.00000 -0.00098
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
90 10F-1 0.00015 0.00004 0.00008 0.00000 -0.00087
|
|
91 10F+2 -0.00051 -0.00009 0.00018 0.00000 -0.00121
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00141 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 -0.00118 0.00000
|
|
94 10F-3 -0.00038 -0.00007 0.00005 0.00000 -0.00106
|
|
71 72 73 74 75
|
|
71 5PZ 0.11422
|
|
72 6PX 0.00000 0.14632
|
|
73 6PY -0.01210 0.00000 0.15473
|
|
74 6PZ 0.14636 0.00000 -0.01717 0.18760
|
|
75 7PX 0.00000 0.11114 0.00000 0.00000 0.08533
|
|
76 7PY -0.01301 0.00000 0.09993 -0.01791 0.00000
|
|
77 7PZ 0.10879 0.00000 -0.01878 0.13935 0.00000
|
|
78 8D 0 0.00134 0.00000 -0.00189 0.00173 0.00000
|
|
79 8D+1 0.00000 0.00163 0.00000 0.00000 0.00122
|
|
80 8D-1 0.00245 0.00000 0.00215 0.00313 0.00000
|
|
81 8D+2 -0.00020 0.00000 -0.00335 -0.00024 0.00000
|
|
82 8D-2 0.00000 0.00284 0.00000 0.00000 0.00211
|
|
83 9D 0 0.00664 0.00000 -0.00734 0.00859 0.00000
|
|
84 9D+1 0.00000 0.00720 0.00000 0.00000 0.00541
|
|
85 9D-1 0.00884 0.00000 0.00547 0.01129 0.00000
|
|
86 9D+2 0.00030 0.00000 -0.01054 0.00048 0.00000
|
|
87 9D-2 0.00000 0.01178 0.00000 0.00000 0.00881
|
|
88 10F 0 -0.00052 0.00000 -0.00126 -0.00066 0.00000
|
|
89 10F+1 0.00000 -0.00012 0.00000 0.00000 -0.00008
|
|
90 10F-1 0.00186 0.00000 -0.00114 0.00240 0.00000
|
|
91 10F+2 -0.00091 0.00000 -0.00156 -0.00116 0.00000
|
|
92 10F-2 0.00000 0.00184 0.00000 0.00000 0.00137
|
|
93 10F+3 0.00000 -0.00154 0.00000 0.00000 -0.00113
|
|
94 10F-3 0.00001 0.00000 -0.00137 0.00002 0.00000
|
|
76 77 78 79 80
|
|
76 7PY 0.06651
|
|
77 7PZ -0.01564 0.10657
|
|
78 8D 0 -0.00128 0.00129 0.00004
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00002
|
|
80 8D-1 0.00114 0.00206 0.00000 0.00000 0.00010
|
|
81 8D+2 -0.00204 0.00000 0.00004 0.00000 -0.00006
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
83 9D 0 -0.00496 0.00654 0.00016 0.00000 0.00004
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
85 9D-1 0.00280 0.00784 0.00003 0.00000 0.00032
|
|
86 9D+2 -0.00656 0.00076 0.00013 0.00000 -0.00017
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
88 10F 0 -0.00072 -0.00039 0.00001 0.00000 -0.00004
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 -0.00083 0.00174 0.00004 0.00000 0.00003
|
|
91 10F+2 -0.00086 -0.00073 0.00001 0.00000 -0.00005
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
94 10F-3 -0.00082 0.00006 0.00002 0.00000 -0.00002
|
|
81 82 83 84 85
|
|
81 8D+2 0.00008
|
|
82 8D-2 0.00000 0.00006
|
|
83 9D 0 0.00014 0.00000 0.00070
|
|
84 9D+1 0.00000 0.00014 0.00000 0.00036
|
|
85 9D-1 -0.00017 0.00000 0.00024 0.00000 0.00101
|
|
86 9D+2 0.00025 0.00000 0.00050 0.00000 -0.00045
|
|
87 9D-2 0.00000 0.00024 0.00000 0.00059 0.00000
|
|
88 10F 0 0.00003 0.00000 0.00003 0.00000 -0.00011
|
|
89 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
90 10F-1 0.00002 0.00000 0.00016 0.00000 0.00011
|
|
91 10F+2 0.00004 0.00000 0.00002 0.00000 -0.00016
|
|
92 10F-2 0.00000 0.00004 0.00000 0.00009 0.00000
|
|
93 10F+3 0.00000 -0.00003 0.00000 -0.00008 0.00000
|
|
94 10F-3 0.00004 0.00000 0.00007 0.00000 -0.00006
|
|
86 87 88 89 90
|
|
86 9D+2 0.00078
|
|
87 9D-2 0.00000 0.00097
|
|
88 10F 0 0.00010 0.00000 0.00002
|
|
89 10F+1 0.00000 -0.00001 0.00000 0.00000
|
|
90 10F-1 0.00008 0.00000 0.00000 0.00000 0.00004
|
|
91 10F+2 0.00013 0.00000 0.00002 0.00000 -0.00001
|
|
92 10F-2 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00011 0.00000 0.00001 0.00000 0.00001
|
|
91 92 93 94
|
|
91 10F+2 0.00003
|
|
92 10F-2 0.00000 0.00002
|
|
93 10F+3 0.00000 -0.00002 0.00002
|
|
94 10F-3 0.00002 0.00000 0.00000 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16261
|
|
2 2S -0.15733 2.12401
|
|
3 3S -0.00388 -0.05405 0.72530
|
|
4 4S -0.00329 0.05788 0.07858 0.02699
|
|
5 5S 0.00178 -0.04930 0.32444 0.03396 0.52945
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.00000 0.00020 0.00000 0.00030
|
|
36 2S 0.00000 -0.00002 -0.00559 -0.00077 -0.00617
|
|
37 3S 0.00000 0.00000 -0.00119 -0.00007 -0.00095
|
|
38 4S -0.00012 0.00320 -0.03808 -0.00416 -0.03119
|
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 5PY 0.00000 -0.00002 0.00498 0.00026 -0.00202
|
|
41 5PZ 0.00000 0.00000 0.00087 0.00004 -0.00295
|
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 6PY 0.00004 -0.00163 0.02542 0.00258 -0.01077
|
|
44 6PZ 0.00001 -0.00018 0.00458 0.00041 -0.01531
|
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 7PY 0.00013 -0.00314 0.02296 0.00338 -0.02465
|
|
47 7PZ -0.00004 0.00152 -0.00533 -0.00057 -0.04044
|
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 8D-1 0.00000 0.00000 0.00016 0.00001 -0.00002
|
|
51 8D+2 0.00000 0.00000 0.00010 0.00001 -0.00002
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 9D 0 0.00000 -0.00002 0.00010 0.00002 0.00003
|
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 9D-1 0.00001 -0.00036 0.00196 0.00033 -0.00062
|
|
56 9D+2 0.00001 -0.00025 0.00132 0.00024 -0.00036
|
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 10F 0 0.00000 -0.00001 0.00004 0.00001 0.00000
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 10F+2 0.00000 -0.00001 0.00009 0.00002 -0.00001
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 0.00000 -0.00001 0.00004 0.00001 0.00000
|
|
65 3 O 1S 0.00000 0.00000 0.00020 0.00000 0.00030
|
|
66 2S 0.00000 -0.00002 -0.00559 -0.00077 -0.00617
|
|
67 3S 0.00000 0.00000 -0.00119 -0.00007 -0.00095
|
|
68 4S -0.00012 0.00320 -0.03808 -0.00416 -0.03119
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY 0.00000 -0.00002 0.00498 0.00026 -0.00202
|
|
71 5PZ 0.00000 0.00000 0.00087 0.00004 -0.00295
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY 0.00004 -0.00163 0.02542 0.00258 -0.01077
|
|
74 6PZ 0.00001 -0.00018 0.00458 0.00041 -0.01531
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY 0.00013 -0.00314 0.02296 0.00338 -0.02465
|
|
77 7PZ -0.00004 0.00152 -0.00533 -0.00057 -0.04044
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00016 0.00001 -0.00002
|
|
81 8D+2 0.00000 0.00000 0.00010 0.00001 -0.00002
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 -0.00002 0.00010 0.00002 0.00003
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00001 -0.00036 0.00196 0.00033 -0.00062
|
|
86 9D+2 0.00001 -0.00025 0.00132 0.00024 -0.00036
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 -0.00001 0.00004 0.00001 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 -0.00001 0.00009 0.00002 -0.00001
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 -0.00001 0.00004 0.00001 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.93888
|
|
7 6PY 0.00000 1.96293
|
|
8 6PZ 0.00000 0.00000 1.98579
|
|
9 7PX -0.01890 0.00000 0.00000 0.24191
|
|
10 7PY 0.00000 -0.02045 0.00000 0.00000 0.19458
|
|
11 7PZ 0.00000 0.00000 -0.02995 0.00000 0.00000
|
|
12 8PX 0.03395 0.00000 0.00000 0.07223 0.00000
|
|
13 8PY 0.00000 0.02330 0.00000 0.00000 0.08012
|
|
14 8PZ 0.00000 0.00000 0.01161 0.00000 0.00000
|
|
15 9PX -0.00215 0.00000 0.00000 0.06257 0.00000
|
|
16 9PY 0.00000 -0.00013 0.00000 0.00000 0.00254
|
|
17 9PZ 0.00000 0.00000 -0.00289 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
36 2S 0.00000 -0.00043 -0.00023 0.00000 0.01245
|
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00114
|
|
38 4S 0.00000 0.00036 -0.00037 0.00000 -0.01134
|
|
39 5PX 0.00000 0.00000 0.00000 0.00458 0.00000
|
|
40 5PY 0.00000 -0.00003 -0.00002 0.00000 0.00754
|
|
41 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00592
|
|
42 6PX -0.00038 0.00000 0.00000 0.02572 0.00000
|
|
43 6PY 0.00000 -0.00195 -0.00144 0.00000 0.02791
|
|
44 6PZ 0.00000 -0.00122 -0.00013 0.00000 0.02506
|
|
45 7PX -0.00134 0.00000 0.00000 0.03896 0.00000
|
|
46 7PY 0.00000 -0.00118 -0.00174 0.00000 0.00987
|
|
47 7PZ 0.00000 -0.00127 0.00019 0.00000 0.01915
|
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
52 8D-2 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
53 9D 0 0.00000 0.00000 -0.00007 0.00000 -0.00001
|
|
54 9D+1 -0.00005 0.00000 0.00000 0.00118 0.00000
|
|
55 9D-1 0.00000 -0.00050 -0.00008 0.00000 0.00245
|
|
56 9D+2 0.00000 -0.00022 -0.00023 0.00000 0.00036
|
|
57 9D-2 -0.00014 0.00000 0.00000 0.00344 0.00000
|
|
58 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
61 10F+2 0.00000 -0.00002 -0.00001 0.00000 0.00005
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
64 10F-3 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
65 3 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00066
|
|
66 2S 0.00000 -0.00043 -0.00023 0.00000 0.01245
|
|
67 3S 0.00000 0.00000 0.00000 0.00000 0.00114
|
|
68 4S 0.00000 0.00036 -0.00037 0.00000 -0.01134
|
|
69 5PX 0.00000 0.00000 0.00000 0.00458 0.00000
|
|
70 5PY 0.00000 -0.00003 -0.00002 0.00000 0.00754
|
|
71 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00592
|
|
72 6PX -0.00038 0.00000 0.00000 0.02572 0.00000
|
|
73 6PY 0.00000 -0.00195 -0.00144 0.00000 0.02791
|
|
74 6PZ 0.00000 -0.00122 -0.00013 0.00000 0.02506
|
|
75 7PX -0.00134 0.00000 0.00000 0.03896 0.00000
|
|
76 7PY 0.00000 -0.00118 -0.00174 0.00000 0.00987
|
|
77 7PZ 0.00000 -0.00127 0.00019 0.00000 0.01915
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
83 9D 0 0.00000 0.00000 -0.00007 0.00000 -0.00001
|
|
84 9D+1 -0.00005 0.00000 0.00000 0.00118 0.00000
|
|
85 9D-1 0.00000 -0.00050 -0.00008 0.00000 0.00245
|
|
86 9D+2 0.00000 -0.00022 -0.00023 0.00000 0.00036
|
|
87 9D-2 -0.00014 0.00000 0.00000 0.00344 0.00000
|
|
88 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
91 10F+2 0.00000 -0.00002 -0.00001 0.00000 0.00005
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
94 10F-3 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.36966
|
|
12 8PX 0.00000 0.04851
|
|
13 8PY 0.00000 0.00000 0.07014
|
|
14 8PZ 0.12962 0.00000 0.00000 0.09314
|
|
15 9PX 0.00000 0.01154 0.00000 0.00000 0.03224
|
|
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59 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 2S -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
67 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 4S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
73 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 7PX 0.00000 -0.00014 0.00000 0.00000 0.00000
|
|
76 7PY -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 10F+2 0.00006
|
|
62 10F-2 0.00000 0.00005
|
|
63 10F+3 0.00000 0.00000 0.00004
|
|
64 10F-3 0.00000 0.00000 0.00000 0.00003
|
|
65 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.00249
|
|
66 2S 0.00000 0.00000 0.00000 0.00000 -0.02545
|
|
67 3S 0.00000 0.00000 0.00000 0.00000 0.01082
|
|
68 4S 0.00000 0.00000 0.00000 0.00000 -0.02171
|
|
69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 2S 0.57097
|
|
67 3S 0.11908 0.04798
|
|
68 4S 0.31286 0.05603 0.27577
|
|
69 5PX 0.00000 0.00000 0.00000 0.17295
|
|
70 5PY 0.00000 0.00000 0.00000 0.00000 0.18927
|
|
71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6PX 0.00000 0.00000 0.00000 0.13502 0.00000
|
|
73 6PY 0.00000 0.00000 0.00000 0.00000 0.14520
|
|
74 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 7PX 0.00000 0.00000 0.00000 0.03493 0.00000
|
|
76 7PY 0.00000 0.00000 0.00000 0.00000 0.03197
|
|
77 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 5PZ 0.22844
|
|
72 6PX 0.00000 0.29265
|
|
73 6PY 0.00000 0.00000 0.30946
|
|
74 6PZ 0.17569 0.00000 0.00000 0.37521
|
|
75 7PX 0.00000 0.14458 0.00000 0.00000 0.17067
|
|
76 7PY 0.00000 0.00000 0.12999 0.00000 0.00000
|
|
77 7PZ 0.04442 0.00000 0.00000 0.18128 0.00000
|
|
78 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 7PY 0.13303
|
|
77 7PZ 0.00000 0.21313
|
|
78 8D 0 0.00000 0.00000 0.00008
|
|
79 8D+1 0.00000 0.00000 0.00000 0.00004
|
|
80 8D-1 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
81 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 9D 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
86 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 8D+2 0.00017
|
|
82 8D-2 0.00000 0.00011
|
|
83 9D 0 0.00000 0.00000 0.00140
|
|
84 9D+1 0.00000 0.00000 0.00000 0.00072
|
|
85 9D-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
|
86 9D+2 0.00026 0.00000 0.00000 0.00000 0.00000
|
|
87 9D-2 0.00000 0.00024 0.00000 0.00000 0.00000
|
|
88 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 9D+2 0.00156
|
|
87 9D-2 0.00000 0.00194
|
|
88 10F 0 0.00000 0.00000 0.00003
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
91 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94
|
|
91 10F+2 0.00006
|
|
92 10F-2 0.00000 0.00005
|
|
93 10F+3 0.00000 0.00000 0.00004
|
|
94 10F-3 0.00000 0.00000 0.00000 0.00003
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99997 0.99999 0.99999 0.00000
|
|
2 2S 1.91936 0.95968 0.95968 0.00000
|
|
3 3S 1.09565 0.54783 0.54783 0.00000
|
|
4 4S 0.19764 0.09882 0.09882 0.00000
|
|
5 5S 0.57003 0.28501 0.28501 0.00000
|
|
6 6PX 1.94794 0.97397 0.97397 0.00000
|
|
7 6PY 1.95261 0.97631 0.97631 0.00000
|
|
8 6PZ 1.95623 0.97811 0.97811 0.00000
|
|
9 7PX 0.50641 0.25321 0.25321 0.00000
|
|
10 7PY 0.45723 0.22862 0.22862 0.00000
|
|
11 7PZ 0.71095 0.35547 0.35547 0.00000
|
|
12 8PX 0.19034 0.09517 0.09517 0.00000
|
|
13 8PY 0.25114 0.12557 0.12557 0.00000
|
|
14 8PZ 0.30003 0.15001 0.15001 0.00000
|
|
15 9PX 0.17182 0.08591 0.08591 0.00000
|
|
16 9PY 0.04310 0.02155 0.02155 0.00000
|
|
17 9PZ 0.14173 0.07086 0.07086 0.00000
|
|
18 10D 0 0.07156 0.03578 0.03578 0.00000
|
|
19 10D+1 0.01837 0.00918 0.00918 0.00000
|
|
20 10D-1 0.08600 0.04300 0.04300 0.00000
|
|
21 10D+2 0.07787 0.03893 0.03893 0.00000
|
|
22 10D-2 0.14064 0.07032 0.07032 0.00000
|
|
23 11D 0 0.03831 0.01916 0.01916 0.00000
|
|
24 11D+1 0.00984 0.00492 0.00492 0.00000
|
|
25 11D-1 0.08107 0.04053 0.04053 0.00000
|
|
26 11D+2 0.06888 0.03444 0.03444 0.00000
|
|
27 11D-2 0.05858 0.02929 0.02929 0.00000
|
|
28 12F 0 0.00574 0.00287 0.00287 0.00000
|
|
29 12F+1 -0.00001 -0.00001 -0.00001 0.00000
|
|
30 12F-1 0.03097 0.01549 0.01549 0.00000
|
|
31 12F+2 0.00901 0.00451 0.00451 0.00000
|
|
32 12F-2 0.01697 0.00849 0.00849 0.00000
|
|
33 12F+3 0.00907 0.00453 0.00453 0.00000
|
|
34 12F-3 0.00643 0.00321 0.00321 0.00000
|
|
35 2 O 1S 1.96301 0.98151 0.98151 0.00000
|
|
36 2S 1.02431 0.51216 0.51216 0.00000
|
|
37 3S 0.24030 0.12015 0.12015 0.00000
|
|
38 4S 0.57463 0.28731 0.28731 0.00000
|
|
39 5PX 0.35813 0.17907 0.17907 0.00000
|
|
40 5PY 0.39595 0.19797 0.19797 0.00000
|
|
41 5PZ 0.46340 0.23170 0.23170 0.00000
|
|
42 6PX 0.64867 0.32433 0.32433 0.00000
|
|
43 6PY 0.70517 0.35258 0.35258 0.00000
|
|
44 6PZ 0.79230 0.39615 0.39615 0.00000
|
|
45 7PX 0.44330 0.22165 0.22165 0.00000
|
|
46 7PY 0.34157 0.17079 0.17079 0.00000
|
|
47 7PZ 0.43742 0.21871 0.21871 0.00000
|
|
48 8D 0 0.00046 0.00023 0.00023 0.00000
|
|
49 8D+1 0.00025 0.00012 0.00012 0.00000
|
|
50 8D-1 0.00125 0.00063 0.00063 0.00000
|
|
51 8D+2 0.00099 0.00049 0.00049 0.00000
|
|
52 8D-2 0.00072 0.00036 0.00036 0.00000
|
|
53 9D 0 0.00554 0.00277 0.00277 0.00000
|
|
54 9D+1 0.00363 0.00181 0.00181 0.00000
|
|
55 9D-1 0.00896 0.00448 0.00448 0.00000
|
|
56 9D+2 0.00761 0.00380 0.00380 0.00000
|
|
57 9D-2 0.00968 0.00484 0.00484 0.00000
|
|
58 10F 0 0.00021 0.00010 0.00010 0.00000
|
|
59 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
60 10F-1 0.00048 0.00024 0.00024 0.00000
|
|
61 10F+2 0.00043 0.00022 0.00022 0.00000
|
|
62 10F-2 0.00035 0.00017 0.00017 0.00000
|
|
63 10F+3 0.00031 0.00015 0.00015 0.00000
|
|
64 10F-3 0.00027 0.00013 0.00013 0.00000
|
|
65 3 O 1S 1.96301 0.98151 0.98151 0.00000
|
|
66 2S 1.02431 0.51216 0.51216 0.00000
|
|
67 3S 0.24030 0.12015 0.12015 0.00000
|
|
68 4S 0.57463 0.28731 0.28731 0.00000
|
|
69 5PX 0.35813 0.17907 0.17907 0.00000
|
|
70 5PY 0.39595 0.19797 0.19797 0.00000
|
|
71 5PZ 0.46340 0.23170 0.23170 0.00000
|
|
72 6PX 0.64867 0.32433 0.32433 0.00000
|
|
73 6PY 0.70517 0.35258 0.35258 0.00000
|
|
74 6PZ 0.79230 0.39615 0.39615 0.00000
|
|
75 7PX 0.44330 0.22165 0.22165 0.00000
|
|
76 7PY 0.34157 0.17079 0.17079 0.00000
|
|
77 7PZ 0.43742 0.21871 0.21871 0.00000
|
|
78 8D 0 0.00046 0.00023 0.00023 0.00000
|
|
79 8D+1 0.00025 0.00012 0.00012 0.00000
|
|
80 8D-1 0.00125 0.00063 0.00063 0.00000
|
|
81 8D+2 0.00099 0.00049 0.00049 0.00000
|
|
82 8D-2 0.00072 0.00036 0.00036 0.00000
|
|
83 9D 0 0.00554 0.00277 0.00277 0.00000
|
|
84 9D+1 0.00363 0.00181 0.00181 0.00000
|
|
85 9D-1 0.00896 0.00448 0.00448 0.00000
|
|
86 9D+2 0.00761 0.00380 0.00380 0.00000
|
|
87 9D-2 0.00968 0.00484 0.00484 0.00000
|
|
88 10F 0 0.00021 0.00010 0.00010 0.00000
|
|
89 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
90 10F-1 0.00048 0.00024 0.00024 0.00000
|
|
91 10F+2 0.00043 0.00022 0.00022 0.00000
|
|
92 10F-2 0.00035 0.00017 0.00017 0.00000
|
|
93 10F+3 0.00031 0.00015 0.00015 0.00000
|
|
94 10F-3 0.00027 0.00013 0.00013 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 14.110078 0.515693 0.515693
|
|
2 O 0.515693 7.942109 -0.028534
|
|
3 O 0.515693 -0.028534 7.942109
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000
|
|
3 O 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S 0.858536 0.000000
|
|
2 O -0.429268 0.000000
|
|
3 O -0.429268 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.858536 0.000000
|
|
2 O -0.429268 0.000000
|
|
3 O -0.429268 0.000000
|
|
Electronic spatial extent (au): <R**2>= 156.3849
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.1337 Tot= 2.1337
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -20.4706 YY= -27.7954 ZZ= -22.6137
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 3.1559 YY= -4.1688 ZZ= 1.0129
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4901 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.2498 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 2.0867 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.8762 YYYY= -131.3329 ZZZZ= -40.1151 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -23.3838 XXZZ= -9.3025 YYZZ= -27.1919
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.075175357906D+02 E-N=-1.515555279229D+03 KE= 5.468504617733D+02
|
|
Symmetry A1 KE= 3.939663518353D+02
|
|
Symmetry A2 KE= 4.265557874993D+00
|
|
Symmetry B1 KE= 3.901495716902D+01
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Symmetry B2 KE= 1.096035948940D+02
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Orbital energies and kinetic energies (alpha):
|
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1 2
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|
1 (A1)--O -92.179597 121.182677
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|
2 (B2)--O -20.622202 29.198735
|
|
3 (A1)--O -20.622174 29.198597
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|
4 (A1)--O -9.159558 18.725462
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|
5 (B1)--O -6.840918 17.590231
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|
6 (B2)--O -6.840141 17.590491
|
|
7 (A1)--O -6.838416 17.617804
|
|
8 (A1)--O -1.495715 2.765058
|
|
9 (B2)--O -1.393716 2.962337
|
|
10 (A1)--O -0.869328 2.974647
|
|
11 (B2)--O -0.694746 2.682383
|
|
12 (A1)--O -0.688441 2.108599
|
|
13 (B1)--O -0.658636 1.917248
|
|
14 (B2)--O -0.539276 2.367851
|
|
15 (A2)--O -0.515586 2.132779
|
|
16 (A1)--O -0.492295 2.410332
|
|
17 (B1)--V 0.013393 2.146483
|
|
18 (A1)--V 0.200107 1.516535
|
|
19 (B2)--V 0.207613 1.188072
|
|
20 (B1)--V 0.364436 1.243300
|
|
21 (A1)--V 0.376678 1.397607
|
|
22 (A1)--V 0.438564 1.982131
|
|
23 (B2)--V 0.465209 1.902876
|
|
24 (B1)--V 0.534288 1.356952
|
|
25 (A1)--V 0.569773 1.897477
|
|
26 (A2)--V 0.628068 1.552422
|
|
27 (B2)--V 0.660619 1.442711
|
|
28 (A1)--V 0.691924 1.745703
|
|
29 (A2)--V 0.801390 1.836907
|
|
30 (A1)--V 0.802830 1.761499
|
|
31 (B1)--V 0.875012 1.866497
|
|
32 (B2)--V 0.887541 1.884483
|
|
33 (A1)--V 0.974032 2.590425
|
|
34 (B2)--V 1.137592 3.157223
|
|
35 (B2)--V 1.370042 2.812489
|
|
36 (A1)--V 1.469678 2.975737
|
|
37 (B1)--V 1.515687 2.330321
|
|
38 (A2)--V 1.533094 2.527004
|
|
39 (A1)--V 1.603142 2.385090
|
|
40 (B2)--V 1.650011 3.141078
|
|
41 (B1)--V 1.690262 2.812892
|
|
42 (B2)--V 1.723968 2.891122
|
|
43 (A1)--V 1.750512 3.345629
|
|
44 (A1)--V 1.795309 3.121125
|
|
45 (A2)--V 1.813605 2.769158
|
|
46 (B1)--V 1.842779 2.981025
|
|
47 (B2)--V 1.861586 3.043732
|
|
48 (A2)--V 1.950062 2.939691
|
|
49 (A1)--V 2.051276 3.092431
|
|
50 (B1)--V 2.100375 7.028578
|
|
51 (A1)--V 2.153136 6.242085
|
|
52 (B2)--V 2.169646 4.165238
|
|
53 (B1)--V 2.187283 3.103351
|
|
54 (A1)--V 2.417197 4.796341
|
|
55 (A1)--V 2.574268 4.110060
|
|
56 (B2)--V 2.601931 4.482110
|
|
57 (A2)--V 2.651182 3.524805
|
|
58 (B1)--V 2.680810 3.826074
|
|
59 (A1)--V 2.747261 4.575036
|
|
60 (B2)--V 2.869044 4.026598
|
|
61 (B2)--V 2.920385 6.640250
|
|
62 (A1)--V 4.081058 10.696563
|
|
63 (A1)--V 4.172890 9.490819
|
|
64 (A2)--V 4.212097 9.425554
|
|
65 (B1)--V 4.232314 9.488553
|
|
66 (B2)--V 4.356452 9.219551
|
|
67 (B2)--V 5.157277 10.010348
|
|
68 (A2)--V 5.513399 6.446628
|
|
69 (B2)--V 5.518204 6.443538
|
|
70 (A1)--V 5.522272 6.616729
|
|
71 (B1)--V 5.528422 6.438698
|
|
72 (A2)--V 5.535332 6.486178
|
|
73 (B2)--V 5.603758 6.679081
|
|
74 (A1)--V 5.605033 7.341948
|
|
75 (B1)--V 5.649495 6.711085
|
|
76 (A1)--V 5.703068 7.417907
|
|
77 (A1)--V 5.799698 8.631608
|
|
78 (B1)--V 5.842384 7.112228
|
|
79 (A2)--V 5.860653 7.192483
|
|
80 (B2)--V 6.003818 8.029062
|
|
81 (B2)--V 6.154239 8.117901
|
|
82 (A1)--V 6.227341 10.499087
|
|
83 (A2)--V 6.709340 9.316743
|
|
84 (B2)--V 6.747849 9.354850
|
|
85 (A1)--V 6.765570 9.360145
|
|
86 (B1)--V 6.788640 9.344791
|
|
87 (B1)--V 7.122208 9.605556
|
|
88 (A2)--V 7.127835 9.612504
|
|
89 (B2)--V 7.166391 9.488543
|
|
90 (A1)--V 7.232992 9.818709
|
|
91 (B2)--V 7.388949 10.214638
|
|
92 (A1)--V 7.407058 10.227586
|
|
93 (B2)--V 9.333412 28.043422
|
|
94 (A1)--V 9.870902 28.809412
|
|
Total kinetic energy from orbitals= 5.468504617733D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 05:39:08 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\O2S1\LOOS\27-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\S\O,1,1.44255426\O,1,1.
|
|
44255426,2,119.22404594\\Version=ES64L-G09RevD.01\State=1-A1\HF=-547.2
|
|
856187\MP2=-547.9445532\MP3=-547.9263967\PUHF=-547.2856187\PMP2-0=-547
|
|
.9445532\MP4SDQ=-547.9421909\CCSD=-547.9368243\CCSD(T)=-547.9708525\RM
|
|
SD=2.931e-09\PG=C02V [C2(S1),SGV(O2)]\\@
|
|
|
|
|
|
WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE,
|
|
AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE.
|
|
BOOK OF COMMON PRAYER
|
|
Job cpu time: 0 days 0 hours 3 minutes 40.3 seconds.
|
|
File lengths (MBytes): RWF= 149 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
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Normal termination of Gaussian 09 at Wed Mar 27 05:39:08 2019.
|