7941 lines
534 KiB
Plaintext
7941 lines
534 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH2_1A1.inp
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Output=CH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-54274.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 54275.
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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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31-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ 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=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sun Mar 31 08:14:39 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 CH
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H 1 CH 2 HCH
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Variables:
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CH 1.11793
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HCH 99.85526
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 12 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250
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NucSpn= 0 1 1
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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 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Sun Mar 31 08:14:39 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.117929
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3 1 0 1.101432 0.000000 -0.191345
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 C 0.000000
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2 H 1.117929 0.000000
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3 H 1.117929 1.710950 0.000000
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Stoichiometry CH2
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Framework group C2V[C2(C),SGV(H2)]
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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 6 0 0.000000 0.000000 0.179918
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2 1 0 0.000000 0.855475 -0.539754
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3 1 0 0.000000 -0.855475 -0.539754
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---------------------------------------------------------------------
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Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
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Leave Link 202 at Sun Mar 31 08:14:39 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-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 57 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.339995817360
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.339995817360
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0.5089000000D+04 -0.1002265364D-04
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0.3266000000D+03 -0.4365894368D-03
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0.1061000000D+03 -0.1932312730D-02
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0.3811000000D+02 -0.2148394772D-01
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0.1475000000D+02 -0.9030916566D-01
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0.6035000000D+01 -0.4187915117D+00
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0.2530000000D+01 -0.5318019058D+00
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.339995817360
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0.7355000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360
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0.2905000000D+00 0.1000000000D+01
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Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.339995817360
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0.1111000000D+00 0.1000000000D+01
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Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.339995817360
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0.3451000000D+02 0.3168785521D-01
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0.7915000000D+01 0.2128943073D+00
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0.2368000000D+01 0.8395867520D+00
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Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.339995817360
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0.8132000000D+00 0.1000000000D+01
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Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.339995817360
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0.2890000000D+00 0.1000000000D+01
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Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.339995817360
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0.1007000000D+00 0.1000000000D+01
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Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.339995817360
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0.1848000000D+01 0.1000000000D+01
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Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.339995817360
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0.6490000000D+00 0.1000000000D+01
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Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.339995817360
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0.2280000000D+00 0.1000000000D+01
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Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.339995817360
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0.1419000000D+01 0.1000000000D+01
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Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.339995817360
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0.4850000000D+00 0.1000000000D+01
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Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.339995817360
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0.1011000000D+01 0.1000000000D+01
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Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 1.616613727611 -1.019987452081
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 1.616613727611 -1.019987452081
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 1.616613727611 -1.019987452081
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 1.616613727611 -1.019987452081
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 1.616613727611 -1.019987452081
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 1.616613727611 -1.019987452081
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 1.616613727611 -1.019987452081
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 1.616613727611 -1.019987452081
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 1.616613727611 -1.019987452081
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 1.616613727611 -1.019987452081
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 26 S 3 bf 86 - 86 0.000000000000 -1.616613727611 -1.019987452081
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 27 S 1 bf 87 - 87 0.000000000000 -1.616613727611 -1.019987452081
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 28 S 1 bf 88 - 88 0.000000000000 -1.616613727611 -1.019987452081
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 1 bf 89 - 89 0.000000000000 -1.616613727611 -1.019987452081
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 30 P 1 bf 90 - 92 0.000000000000 -1.616613727611 -1.019987452081
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 31 P 1 bf 93 - 95 0.000000000000 -1.616613727611 -1.019987452081
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 96 - 98 0.000000000000 -1.616613727611 -1.019987452081
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 33 D 1 bf 99 - 103 0.000000000000 -1.616613727611 -1.019987452081
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 34 D 1 bf 104 - 108 0.000000000000 -1.616613727611 -1.019987452081
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 35 F 1 bf 109 - 115 0.000000000000 -1.616613727611 -1.019987452081
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0.1397000000D+01 0.1000000000D+01
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There are 54 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 27 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 40 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 42 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 23 symmetry adapted basis functions of B1 symmetry.
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There are 33 symmetry adapted basis functions of B2 symmetry.
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115 basis functions, 163 primitive gaussians, 140 cartesian basis functions
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4 alpha electrons 4 beta electrons
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nuclear repulsion energy 5.9895466256 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 Sun Mar 31 08:14:39 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= 115 RedAO= T EigKep= 4.44D-04 NBF= 42 17 23 33
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NBsUse= 115 1.00D-06 EigRej= -1.00D+00 NBFU= 42 17 23 33
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Leave Link 302 at Sun Mar 31 08:14:40 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 Sun Mar 31 08:14:40 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 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= -38.9287912665374
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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)
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Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1)
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(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
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(A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1)
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(B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B2)
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(B1) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1)
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(A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1)
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(A1) (A2) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (B2)
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(A1) (A1) (A2) (B2) (B2) (B1) (A1) (A1) (B2) (B1)
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(A2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1)
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(B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A2)
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(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2)
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(A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Sun Mar 31 08:14:40 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=27968376.
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IVT= 79418 IEndB= 79418 NGot= 33554432 MDV= 22209304
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LenX= 22209304 LenY= 22189263
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 6670 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
|
|
E= -38.8665085048002
|
|
DIIS: error= 2.97D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -38.8665085048002 IErMin= 1 ErrMin= 2.97D-02
|
|
ErrMax= 2.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-02 BMatP= 6.61D-02
|
|
IDIUse=3 WtCom= 7.03D-01 WtEn= 2.97D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.486 Goal= None Shift= 0.000
|
|
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=9.54D-04 MaxDP=2.33D-02 OVMax= 6.83D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -38.8928832743482 Delta-E= -0.026374769548 Rises=F Damp=F
|
|
DIIS: error= 6.10D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -38.8928832743482 IErMin= 2 ErrMin= 6.10D-03
|
|
ErrMax= 6.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-03 BMatP= 6.61D-02
|
|
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.10D-02
|
|
Coeff-Com: 0.191D-01 0.981D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.180D-01 0.982D+00
|
|
Gap= 0.447 Goal= None Shift= 0.000
|
|
RMSDP=3.46D-04 MaxDP=1.58D-02 DE=-2.64D-02 OVMax= 1.94D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -38.8943688444267 Delta-E= -0.001485570079 Rises=F Damp=F
|
|
DIIS: error= 1.95D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -38.8943688444267 IErMin= 3 ErrMin= 1.95D-03
|
|
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-05 BMatP= 1.95D-03
|
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02
|
|
Coeff-Com: -0.166D-01 0.153D+00 0.864D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.163D-01 0.150D+00 0.867D+00
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=5.28D-05 MaxDP=1.48D-03 DE=-1.49D-03 OVMax= 4.38D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -38.8944776282779 Delta-E= -0.000108783851 Rises=F Damp=F
|
|
DIIS: error= 2.79D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -38.8944776282779 IErMin= 4 ErrMin= 2.79D-04
|
|
ErrMax= 2.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 9.96D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.79D-03
|
|
Coeff-Com: 0.400D-02-0.549D-01-0.244D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.399D-02-0.547D-01-0.244D+00 0.129D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=2.14D-05 MaxDP=8.66D-04 DE=-1.09D-04 OVMax= 1.42D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -38.8944824534376 Delta-E= -0.000004825160 Rises=F Damp=F
|
|
DIIS: error= 6.04D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -38.8944824534376 IErMin= 5 ErrMin= 6.04D-05
|
|
ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-08 BMatP= 1.82D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.599D-03 0.103D-01 0.454D-01-0.405D+00 0.135D+01
|
|
Coeff: -0.599D-03 0.103D-01 0.454D-01-0.405D+00 0.135D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=6.95D-06 MaxDP=2.77D-04 DE=-4.83D-06 OVMax= 4.63D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -38.8944827314411 Delta-E= -0.000000278003 Rises=F Damp=F
|
|
DIIS: error= 4.63D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -38.8944827314411 IErMin= 6 ErrMin= 4.63D-06
|
|
ErrMax= 4.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-09 BMatP= 7.33D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.771D-04-0.164D-02-0.758D-02 0.822D-01-0.381D+00 0.131D+01
|
|
Coeff: 0.771D-04-0.164D-02-0.758D-02 0.822D-01-0.381D+00 0.131D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-06 MaxDP=8.12D-05 DE=-2.78D-07 OVMax= 7.81D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -38.8944827371415 Delta-E= -0.000000005700 Rises=F Damp=F
|
|
DIIS: error= 9.73D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -38.8944827371415 IErMin= 7 ErrMin= 9.73D-07
|
|
ErrMax= 9.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.25D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.162D-04 0.380D-03 0.185D-02-0.220D-01 0.112D+00-0.456D+00
|
|
Coeff-Com: 0.136D+01
|
|
Coeff: -0.162D-04 0.380D-03 0.185D-02-0.220D-01 0.112D+00-0.456D+00
|
|
Coeff: 0.136D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=3.73D-07 MaxDP=1.49D-05 DE=-5.70D-09 OVMax= 1.08D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -38.8944827372759 Delta-E= -0.000000000134 Rises=F Damp=F
|
|
DIIS: error= 2.43D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -38.8944827372759 IErMin= 8 ErrMin= 2.43D-07
|
|
ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 3.02D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.220D-06-0.173D-04-0.100D-03 0.163D-02-0.118D-01 0.619D-01
|
|
Coeff-Com: -0.380D+00 0.133D+01
|
|
Coeff: 0.220D-06-0.173D-04-0.100D-03 0.163D-02-0.118D-01 0.619D-01
|
|
Coeff: -0.380D+00 0.133D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=3.99D-08 MaxDP=9.83D-07 DE=-1.34D-10 OVMax= 2.45D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -38.8944827372824 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 5.21D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -38.8944827372824 IErMin= 9 ErrMin= 5.21D-08
|
|
ErrMax= 5.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-14 BMatP= 1.70D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.532D-06-0.101D-04-0.458D-04 0.472D-03-0.153D-02 0.500D-02
|
|
Coeff-Com: 0.228D-01-0.277D+00 0.125D+01
|
|
Coeff: 0.532D-06-0.101D-04-0.458D-04 0.472D-03-0.153D-02 0.500D-02
|
|
Coeff: 0.228D-01-0.277D+00 0.125D+01
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=8.58D-09 MaxDP=3.41D-07 DE=-6.47D-12 OVMax= 3.03D-07
|
|
|
|
SCF Done: E(ROHF) = -38.8944827373 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.86D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.884363629971D+01 PE=-1.023269938647D+02 EE= 1.859932820206D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sun Mar 31 08:14:43 2019, MaxMem= 33554432 cpu: 2.5
|
|
(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
|
|
Range of M.O.s used for correlation: 1 115
|
|
NBasis= 115 NAE= 4 NBE= 4 NFC= 0 NFV= 0
|
|
NROrb= 115 NOA= 4 NOB= 4 NVA= 111 NVB= 111
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.13231299D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.13231299D+02
|
|
|
|
Singles contribution to E2= -0.3336486357D-14
|
|
Leave Link 801 at Sun Mar 31 08:14:44 2019, MaxMem= 33554432 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 32955119
|
|
LASXX= 754948 LTotXX= 754948 LenRXX= 1535806
|
|
LTotAB= 780858 MaxLAS= 3042900 LenRXY= 0
|
|
NonZer= 2290754 LenScr= 3932160 LnRSAI= 3042900
|
|
LnScr1= 5046272 LExtra= 0 Total= 13557138
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(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= 4 LenV= 32955119
|
|
LASXX= 754948 LTotXX= 754948 LenRXX= 1479554
|
|
LTotAB= 724606 MaxLAS= 3042900 LenRXY= 0
|
|
NonZer= 2234502 LenScr= 3932160 LnRSAI= 3042900
|
|
LnScr1= 5046272 LExtra= 0 Total= 13500886
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(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 = 0.3827777147D-02 E2= -0.1231363082D-01
|
|
alpha-beta T2 = 0.4238060726D-01 E2= -0.1500806940D+00
|
|
beta-beta T2 = 0.3827777147D-02 E2= -0.1231363082D-01
|
|
ANorm= 0.1024712721D+01
|
|
E2 = -0.1747079556D+00 EUMP2 = -0.39069190692922D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.38894482737D+02 E(PMP2)= -0.39069190693D+02
|
|
Leave Link 804 at Sun Mar 31 08:14:51 2019, MaxMem= 33554432 cpu: 6.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=27890506.
|
|
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= 6670 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.22976349D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.6325554D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1712091648
|
|
E3= -0.19406058D-01 EROMP3= -0.39088596751D+02
|
|
E4(SDQ)= -0.29625386D-02 ROMP4(SDQ)= -0.39091559289D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.17113766 E(Corr)= -39.065620402
|
|
NORM(A)= 0.10232886D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6028504D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1742297998
|
|
DE(Corr)= -0.19008058 E(CORR)= -39.084563314 Delta=-1.89D-02
|
|
NORM(A)= 0.10245384D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.4398438D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1844943186
|
|
DE(Corr)= -0.19092768 E(CORR)= -39.085410415 Delta=-8.47D-04
|
|
NORM(A)= 0.10298685D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.7129821D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1986735574
|
|
DE(Corr)= -0.19397614 E(CORR)= -39.088458877 Delta=-3.05D-03
|
|
NORM(A)= 0.10411991D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.0421720D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1976486483
|
|
DE(Corr)= -0.19879017 E(CORR)= -39.093272912 Delta=-4.81D-03
|
|
NORM(A)= 0.10413275D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.2448299D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1991182468
|
|
DE(Corr)= -0.19857220 E(CORR)= -39.093054937 Delta= 2.18D-04
|
|
NORM(A)= 0.10432370D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.9546431D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1990835534
|
|
DE(Corr)= -0.19909988 E(CORR)= -39.093582618 Delta=-5.28D-04
|
|
NORM(A)= 0.10432157D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.9480521D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1990845475
|
|
DE(Corr)= -0.19908124 E(CORR)= -39.093563973 Delta= 1.86D-05
|
|
NORM(A)= 0.10432294D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.1157430D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1990832621
|
|
DE(Corr)= -0.19908349 E(CORR)= -39.093566225 Delta=-2.25D-06
|
|
NORM(A)= 0.10432332D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.4721106D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1990845928
|
|
DE(Corr)= -0.19908364 E(CORR)= -39.093566374 Delta=-1.49D-07
|
|
NORM(A)= 0.10432355D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6354948D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1990844335
|
|
DE(Corr)= -0.19908453 E(CORR)= -39.093567264 Delta=-8.90D-07
|
|
NORM(A)= 0.10432353D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.1846783D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1990844314
|
|
DE(Corr)= -0.19908445 E(CORR)= -39.093567188 Delta= 7.52D-08
|
|
NORM(A)= 0.10432352D+01
|
|
CI/CC converged in 12 iterations to DelEn= 7.52D-08 Conv= 1.00D-07 ErrA1= 5.18D-06 Conv= 1.00D-05
|
|
Dominant configurations:
|
|
***********************
|
|
Spin Case I J A B Value
|
|
ABAB 4 4 5 5 -0.111501D+00
|
|
Largest amplitude= 1.12D-01
|
|
Time for triples= 60.75 seconds.
|
|
T4(CCSD)= -0.58608389D-02
|
|
T5(CCSD)= 0.12420986D-03
|
|
CCSD(T)= -0.39099303818D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sun Mar 31 08:20:04 2019, MaxMem= 33554432 cpu: 72.7
|
|
(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) (A1) (B2) (A1)
|
|
Virtual (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1)
|
|
(A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1)
|
|
(A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (A1)
|
|
(B2) (A1) (B2) (B1) (A2) (A1) (A2) (B2) (A1) (B1)
|
|
(B2) (A1) (A2) (B1) (A1) (B2) (B2) (B1) (B2) (A1)
|
|
(A2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1)
|
|
(A1) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2)
|
|
(A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B1)
|
|
(A2) (A1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1)
|
|
(B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (B1)
|
|
(B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2)
|
|
(A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.29455 -0.89067 -0.55766 -0.39948
|
|
Alpha virt. eigenvalues -- 0.04187 0.12168 0.18807 0.28997 0.32580
|
|
Alpha virt. eigenvalues -- 0.38124 0.43219 0.49424 0.51332 0.56482
|
|
Alpha virt. eigenvalues -- 0.57133 0.59633 0.79905 0.84841 0.86086
|
|
Alpha virt. eigenvalues -- 0.89205 0.91546 0.97733 1.13134 1.13602
|
|
Alpha virt. eigenvalues -- 1.44276 1.45512 1.54089 1.63844 1.78539
|
|
Alpha virt. eigenvalues -- 1.84583 1.85728 1.91838 1.97737 2.02969
|
|
Alpha virt. eigenvalues -- 2.04343 2.10842 2.12125 2.14777 2.17485
|
|
Alpha virt. eigenvalues -- 2.28533 2.38093 2.43102 2.43998 2.61812
|
|
Alpha virt. eigenvalues -- 2.62032 2.65061 2.66302 2.74909 2.82742
|
|
Alpha virt. eigenvalues -- 2.95253 3.31193 3.41250 3.45244 3.47020
|
|
Alpha virt. eigenvalues -- 3.50016 3.67047 3.82830 3.89964 5.07745
|
|
Alpha virt. eigenvalues -- 5.13389 5.24018 5.30492 5.32802 5.49185
|
|
Alpha virt. eigenvalues -- 5.57404 5.64803 5.74440 5.76438 5.97881
|
|
Alpha virt. eigenvalues -- 6.03947 6.07771 6.14959 6.17431 6.19471
|
|
Alpha virt. eigenvalues -- 6.25445 6.31060 6.39811 6.41630 6.45673
|
|
Alpha virt. eigenvalues -- 6.50445 6.51397 6.68468 6.82909 6.86056
|
|
Alpha virt. eigenvalues -- 6.95059 7.03447 7.33540 7.49006 7.67052
|
|
Alpha virt. eigenvalues -- 7.68280 7.80896 7.82108 7.88210 7.89433
|
|
Alpha virt. eigenvalues -- 7.97891 8.07047 8.34498 8.38087 8.46956
|
|
Alpha virt. eigenvalues -- 8.50416 8.60653 8.69245 8.79505 8.83369
|
|
Alpha virt. eigenvalues -- 8.85169 9.28722 9.88360 9.88562 9.97507
|
|
Alpha virt. eigenvalues -- 10.03073 10.36834 10.44039 11.13407 12.48971
|
|
Alpha virt. eigenvalues -- 24.17125
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
|
|
Eigenvalues -- -11.29455 -0.89067 -0.55766 -0.39948 0.04187
|
|
1 1 C 1S 0.62673 -0.11068 0.00000 -0.05710 0.00000
|
|
2 2S -0.40788 0.18095 0.00000 0.09734 0.00000
|
|
3 3S 0.01748 0.21508 0.00000 0.12169 0.00000
|
|
4 4S -0.00861 0.41770 0.00000 0.29796 0.00000
|
|
5 5S -0.00033 0.13286 0.00000 0.27181 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.10437
|
|
7 6PY 0.00000 0.00000 0.11520 0.00000 0.00000
|
|
8 6PZ -0.00250 -0.03341 0.00000 0.13032 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.22952
|
|
10 7PY 0.00000 0.00000 0.22590 0.00000 0.00000
|
|
11 7PZ 0.00103 -0.07165 0.00000 0.25238 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.22415
|
|
13 8PY 0.00000 0.00000 0.24830 0.00000 0.00000
|
|
14 8PZ 0.00238 -0.07174 0.00000 0.32078 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.65179
|
|
16 9PY 0.00000 0.00000 0.08058 0.00000 0.00000
|
|
17 9PZ 0.00046 -0.00697 0.00000 0.22415 0.00000
|
|
18 10D 0 -0.00005 0.00219 0.00000 -0.00321 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00443
|
|
20 10D-1 0.00000 0.00000 -0.00965 0.00000 0.00000
|
|
21 10D+2 0.00012 -0.00395 0.00000 0.00193 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00011 0.00413 0.00000 -0.01207 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00411
|
|
25 11D-1 0.00000 0.00000 -0.02805 0.00000 0.00000
|
|
26 11D+2 -0.00021 -0.01063 0.00000 0.00527 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00018 0.00869 0.00000 -0.02900 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.05470
|
|
30 12D-1 0.00000 0.00000 -0.02323 0.00000 0.00000
|
|
31 12D+2 0.00062 -0.00955 0.00000 0.00613 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00002 0.00117 0.00000 -0.00137 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00147
|
|
35 13F-1 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
36 13F+2 -0.00001 0.00164 0.00000 0.00026 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00177
|
|
39 13F-3 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
40 14F 0 -0.00006 0.00129 0.00000 -0.00172 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00266
|
|
42 14F-1 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
43 14F+2 -0.00019 0.00388 0.00000 0.00209 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00333
|
|
46 14F-3 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
47 15G 0 0.00005 -0.00042 0.00000 0.00027 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
49 15G-1 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
50 15G+2 0.00009 -0.00035 0.00000 0.00018 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00189
|
|
53 15G-3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
54 15G+4 0.00002 -0.00001 0.00000 0.00018 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00001 0.04143 0.05337 -0.02545 0.00000
|
|
57 2S 0.00064 0.10668 0.14259 -0.06920 0.00000
|
|
58 3S 0.00335 0.12054 0.22786 -0.11750 0.00000
|
|
59 4S 0.00001 0.01491 0.08019 -0.03896 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00132
|
|
61 5PY 0.00007 -0.00338 -0.00155 0.00176 0.00000
|
|
62 5PZ -0.00001 0.00229 0.00264 0.00132 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
|
|
64 6PY -0.00059 -0.01136 -0.00884 0.00885 0.00000
|
|
65 6PZ 0.00033 0.00768 0.01302 0.00092 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
67 7PY -0.00108 -0.00872 -0.01242 0.00857 0.00000
|
|
68 7PZ 0.00084 0.00505 0.01584 0.00486 0.00000
|
|
69 8D 0 0.00001 -0.00001 0.00055 0.00059 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
71 8D-1 -0.00009 -0.00099 -0.00113 0.00011 0.00000
|
|
72 8D+2 -0.00006 -0.00075 -0.00035 0.00069 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00105
|
|
74 9D 0 -0.00008 -0.00047 0.00114 0.00156 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00538
|
|
76 9D-1 -0.00030 -0.00225 -0.00429 0.00186 0.00000
|
|
77 9D+2 -0.00024 -0.00144 -0.00066 0.00119 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00358
|
|
79 10F 0 -0.00010 -0.00021 -0.00019 0.00038 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
81 10F-1 -0.00003 0.00008 -0.00058 -0.00006 0.00000
|
|
82 10F+2 -0.00013 -0.00018 -0.00045 0.00040 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00151
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00095
|
|
85 10F-3 0.00007 0.00016 -0.00003 -0.00025 0.00000
|
|
86 3 H 1S -0.00001 0.04143 -0.05337 -0.02545 0.00000
|
|
87 2S 0.00064 0.10668 -0.14259 -0.06920 0.00000
|
|
88 3S 0.00335 0.12054 -0.22786 -0.11750 0.00000
|
|
89 4S 0.00001 0.01491 -0.08019 -0.03896 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00132
|
|
91 5PY -0.00007 0.00338 -0.00155 -0.00176 0.00000
|
|
92 5PZ -0.00001 0.00229 -0.00264 0.00132 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
|
|
94 6PY 0.00059 0.01136 -0.00884 -0.00885 0.00000
|
|
95 6PZ 0.00033 0.00768 -0.01302 0.00092 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
97 7PY 0.00108 0.00872 -0.01242 -0.00857 0.00000
|
|
98 7PZ 0.00084 0.00505 -0.01584 0.00486 0.00000
|
|
99 8D 0 0.00001 -0.00001 -0.00055 0.00059 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
101 8D-1 0.00009 0.00099 -0.00113 -0.00011 0.00000
|
|
102 8D+2 -0.00006 -0.00075 0.00035 0.00069 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00105
|
|
104 9D 0 -0.00008 -0.00047 -0.00114 0.00156 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00538
|
|
106 9D-1 0.00030 0.00225 -0.00429 -0.00186 0.00000
|
|
107 9D+2 -0.00024 -0.00144 0.00066 0.00119 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00358
|
|
109 10F 0 -0.00010 -0.00021 0.00019 0.00038 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00053
|
|
111 10F-1 0.00003 -0.00008 -0.00058 0.00006 0.00000
|
|
112 10F+2 -0.00013 -0.00018 0.00045 0.00040 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00151
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00095
|
|
115 10F-3 -0.00007 -0.00016 -0.00003 0.00025 0.00000
|
|
6 7 8 9 10
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.12168 0.18807 0.28997 0.32580 0.38124
|
|
1 1 C 1S -0.03751 0.00000 0.00000 -0.01869 0.00000
|
|
2 2S 0.06362 0.00000 0.00000 0.02802 0.00000
|
|
3 3S 0.00483 0.00000 0.00000 -0.24745 0.00000
|
|
4 4S 0.77097 0.00000 0.00000 1.96918 0.00000
|
|
5 5S 3.83538 0.00000 0.00000 4.14101 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.14715
|
|
7 6PY 0.00000 -0.06782 0.02640 0.00000 0.00000
|
|
8 6PZ -0.03334 0.00000 0.00000 0.09235 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.12534
|
|
10 7PY 0.00000 -0.10665 -0.02188 0.00000 0.00000
|
|
11 7PZ -0.05175 0.00000 0.00000 0.04867 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.99196
|
|
13 8PY 0.00000 -0.49518 -1.86509 0.00000 0.00000
|
|
14 8PZ -0.72518 0.00000 0.00000 -0.88956 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.35096
|
|
16 9PY 0.00000 -1.65020 -2.99297 0.00000 0.00000
|
|
17 9PZ -1.28930 0.00000 0.00000 -2.77081 0.00000
|
|
18 10D 0 0.00073 0.00000 0.00000 0.00018 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00525
|
|
20 10D-1 0.00000 0.00218 -0.02149 0.00000 0.00000
|
|
21 10D+2 0.00027 0.00000 0.00000 0.00682 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00795 0.00000 0.00000 0.01163 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.05524
|
|
25 11D-1 0.00000 -0.01808 0.21927 0.00000 0.00000
|
|
26 11D+2 -0.01749 0.00000 0.00000 -0.09239 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.13877 0.00000 0.00000 0.49813 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.12062
|
|
30 12D-1 0.00000 0.26998 1.24137 0.00000 0.00000
|
|
31 12D+2 -0.26361 0.00000 0.00000 -0.35419 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00098 0.00000 0.00000 0.01026 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00243
|
|
35 13F-1 0.00000 0.00327 -0.00475 0.00000 0.00000
|
|
36 13F+2 -0.00245 0.00000 0.00000 0.00741 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00600
|
|
39 13F-3 0.00000 -0.00304 -0.00091 0.00000 0.00000
|
|
40 14F 0 0.00688 0.00000 0.00000 -0.02902 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00895
|
|
42 14F-1 0.00000 -0.00540 -0.13067 0.00000 0.00000
|
|
43 14F+2 0.04625 0.00000 0.00000 0.09935 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00404
|
|
46 14F-3 0.00000 0.00200 0.09584 0.00000 0.00000
|
|
47 15G 0 -0.00205 0.00000 0.00000 0.00064 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00153
|
|
49 15G-1 0.00000 0.00074 0.00475 0.00000 0.00000
|
|
50 15G+2 -0.00445 0.00000 0.00000 -0.00881 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.01250
|
|
53 15G-3 0.00000 0.00127 -0.01403 0.00000 0.00000
|
|
54 15G+4 0.00072 0.00000 0.00000 0.00116 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00483 -0.00400 0.02376 -0.01760 0.00000
|
|
57 2S -0.02642 0.03350 0.04767 0.05233 0.00000
|
|
58 3S -0.80595 0.21668 3.29682 -2.59865 0.00000
|
|
59 4S -2.13474 2.81079 1.20662 -1.15853 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 -0.01459
|
|
61 5PY 0.00102 -0.00554 0.01762 -0.01180 0.00000
|
|
62 5PZ -0.00044 0.00337 -0.01010 0.01269 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.05746
|
|
64 6PY -0.01158 0.04418 -0.15026 0.08630 0.00000
|
|
65 6PZ 0.00354 -0.03827 0.08580 -0.09092 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.20221
|
|
67 7PY 0.38973 -0.24973 -0.67815 0.80333 0.00000
|
|
68 7PZ -0.25145 0.18988 0.65741 -0.26500 0.00000
|
|
69 8D 0 -0.00017 -0.00021 0.00019 -0.00271 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00093
|
|
71 8D-1 -0.00287 0.00342 0.00096 -0.00031 0.00000
|
|
72 8D+2 -0.00238 0.00240 -0.00226 -0.00405 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
74 9D 0 0.00029 -0.00307 0.00366 0.01413 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.01539
|
|
76 9D-1 0.03027 -0.01113 -0.11106 0.07619 0.00000
|
|
77 9D+2 0.02449 -0.00985 -0.05898 0.08550 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00779
|
|
79 10F 0 0.00069 0.00053 -0.00385 0.00162 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
81 10F-1 -0.00018 0.00112 -0.00418 0.00520 0.00000
|
|
82 10F+2 0.00114 0.00139 -0.00985 0.00969 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00487
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00317
|
|
85 10F-3 -0.00049 -0.00006 0.00583 -0.00582 0.00000
|
|
86 3 H 1S 0.00483 0.00400 -0.02376 -0.01760 0.00000
|
|
87 2S -0.02642 -0.03350 -0.04767 0.05233 0.00000
|
|
88 3S -0.80595 -0.21668 -3.29682 -2.59865 0.00000
|
|
89 4S -2.13474 -2.81079 -1.20662 -1.15853 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 -0.01459
|
|
91 5PY -0.00102 -0.00554 0.01762 0.01180 0.00000
|
|
92 5PZ -0.00044 -0.00337 0.01010 0.01269 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.05746
|
|
94 6PY 0.01158 0.04418 -0.15026 -0.08630 0.00000
|
|
95 6PZ 0.00354 0.03827 -0.08580 -0.09092 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.20221
|
|
97 7PY -0.38973 -0.24973 -0.67815 -0.80333 0.00000
|
|
98 7PZ -0.25145 -0.18988 -0.65741 -0.26500 0.00000
|
|
99 8D 0 -0.00017 0.00021 -0.00019 -0.00271 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00093
|
|
101 8D-1 0.00287 0.00342 0.00096 0.00031 0.00000
|
|
102 8D+2 -0.00238 -0.00240 0.00226 -0.00405 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00057
|
|
104 9D 0 0.00029 0.00307 -0.00366 0.01413 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.01539
|
|
106 9D-1 -0.03027 -0.01113 -0.11106 -0.07619 0.00000
|
|
107 9D+2 0.02449 0.00985 0.05898 0.08550 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00779
|
|
109 10F 0 0.00069 -0.00053 0.00385 0.00162 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00200
|
|
111 10F-1 0.00018 0.00112 -0.00418 -0.00520 0.00000
|
|
112 10F+2 0.00114 -0.00139 0.00985 0.00969 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00487
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00317
|
|
115 10F-3 0.00049 -0.00006 0.00583 0.00582 0.00000
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.43219 0.49424 0.51332 0.56482 0.57133
|
|
1 1 C 1S 0.04407 0.06302 0.00000 0.01334 0.00000
|
|
2 2S -0.05572 -0.11530 0.00000 -0.02802 0.00000
|
|
3 3S -0.31936 -0.40888 0.00000 -0.03183 0.00000
|
|
4 4S 1.35340 1.50826 0.00000 0.04366 0.00000
|
|
5 5S 7.21160 6.50541 0.00000 0.56081 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.12222 0.00000 0.00000
|
|
8 6PZ -0.05365 0.05932 0.00000 0.04906 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.25199 0.00000 0.00000
|
|
11 7PZ -0.01681 0.17227 0.00000 0.10017 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.71229 0.00000 0.00000
|
|
14 8PZ -2.51098 -1.78305 0.00000 0.22801 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 2.96052 0.00000 0.00000
|
|
17 9PZ -1.55238 -1.86183 0.00000 0.09739 0.00000
|
|
18 10D 0 -0.00855 -0.01242 0.00000 0.03724 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00246 0.00000 0.00000
|
|
21 10D+2 0.03254 -0.00364 0.00000 -0.00104 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04032
|
|
23 11D 0 0.08994 0.05120 0.00000 -0.08561 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.17001 0.00000 0.00000
|
|
26 11D+2 -0.21079 -0.11581 0.00000 0.01649 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.08943
|
|
28 12D 0 0.20755 0.23767 0.00000 0.46804 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.60828 0.00000 0.00000
|
|
31 12D+2 -0.50904 -0.87579 0.00000 -0.19065 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.66451
|
|
33 13F 0 0.00194 0.00266 0.00000 -0.00333 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
36 13F+2 0.00521 -0.00068 0.00000 -0.00499 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00088
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00332 0.00000 0.00000
|
|
40 14F 0 0.06961 0.03201 0.00000 -0.00715 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.10809 0.00000 0.00000
|
|
43 14F+2 0.20796 0.16001 0.00000 0.00104 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.01688
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.08436 0.00000 0.00000
|
|
47 15G 0 -0.01548 -0.00893 0.00000 0.00235 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
50 15G+2 -0.02795 -0.01536 0.00000 0.00293 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00465
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00669 0.00000 0.00000
|
|
54 15G+4 0.00615 0.00324 0.00000 -0.00106 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.00438
|
|
56 2 H 1S -0.01137 0.04210 0.04456 0.01190 0.00000
|
|
57 2S -0.06029 -0.00327 0.04010 -0.00142 0.00000
|
|
58 3S -3.42313 -2.14614 -2.28431 0.18047 0.00000
|
|
59 4S -1.69569 -2.33041 -2.92788 -0.39879 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.03258
|
|
61 5PY -0.02324 0.01640 0.00396 -0.01130 0.00000
|
|
62 5PZ 0.00376 0.00243 -0.01228 -0.03146 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 -0.10992
|
|
64 6PY 0.17747 0.01798 0.02585 0.02852 0.00000
|
|
65 6PZ -0.10364 -0.05617 0.00336 0.11301 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.42150
|
|
67 7PY 0.83481 1.31006 1.08026 -0.13713 0.00000
|
|
68 7PZ -0.74342 -0.70559 -1.08247 -0.54773 0.00000
|
|
69 8D 0 -0.00272 0.00120 0.00051 -0.00148 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00351
|
|
71 8D-1 0.00200 -0.00497 -0.00729 -0.00176 0.00000
|
|
72 8D+2 -0.00116 -0.00347 -0.00398 -0.00415 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00170
|
|
74 9D 0 0.00356 -0.00067 -0.01368 -0.00683 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00962
|
|
76 9D-1 0.10777 0.09565 0.10072 0.00317 0.00000
|
|
77 9D+2 0.08290 0.07339 0.06198 0.00397 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00414
|
|
79 10F 0 0.00379 0.00435 0.00037 -0.00597 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00225
|
|
81 10F-1 0.00260 -0.00204 0.00236 0.00695 0.00000
|
|
82 10F+2 0.00528 0.00484 0.00371 -0.00337 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00688
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00493
|
|
85 10F-3 -0.00305 -0.00242 -0.00354 0.00265 0.00000
|
|
86 3 H 1S -0.01137 0.04210 -0.04456 0.01190 0.00000
|
|
87 2S -0.06029 -0.00327 -0.04010 -0.00142 0.00000
|
|
88 3S -3.42313 -2.14614 2.28431 0.18047 0.00000
|
|
89 4S -1.69569 -2.33041 2.92788 -0.39879 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 -0.03258
|
|
91 5PY 0.02324 -0.01640 0.00396 0.01130 0.00000
|
|
92 5PZ 0.00376 0.00243 0.01228 -0.03146 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.10992
|
|
94 6PY -0.17747 -0.01798 0.02585 -0.02852 0.00000
|
|
95 6PZ -0.10364 -0.05617 -0.00336 0.11301 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 -0.42150
|
|
97 7PY -0.83481 -1.31006 1.08026 0.13713 0.00000
|
|
98 7PZ -0.74342 -0.70559 1.08247 -0.54773 0.00000
|
|
99 8D 0 -0.00272 0.00120 -0.00051 -0.00148 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00351
|
|
101 8D-1 -0.00200 0.00497 -0.00729 0.00176 0.00000
|
|
102 8D+2 -0.00116 -0.00347 0.00398 -0.00415 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00170
|
|
104 9D 0 0.00356 -0.00067 0.01368 -0.00683 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00962
|
|
106 9D-1 -0.10777 -0.09565 0.10072 -0.00317 0.00000
|
|
107 9D+2 0.08290 0.07339 -0.06198 0.00397 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00414
|
|
109 10F 0 0.00379 0.00435 -0.00037 -0.00597 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00225
|
|
111 10F-1 -0.00260 0.00204 0.00236 -0.00695 0.00000
|
|
112 10F+2 0.00528 0.00484 -0.00371 -0.00337 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00688
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00493
|
|
115 10F-3 0.00305 0.00242 -0.00354 -0.00265 0.00000
|
|
16 17 18 19 20
|
|
(B1)--V (A1)--V (B2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 0.59633 0.79905 0.84841 0.86086 0.89205
|
|
1 1 C 1S 0.00000 -0.01539 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00770 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.67891 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.67824 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.44067 0.00000 0.00000 0.00000
|
|
6 6PX 0.02952 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03359 -0.06846 0.00000
|
|
8 6PZ 0.00000 -0.03608 0.00000 0.00000 0.00000
|
|
9 7PX 0.04975 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.10221 -0.01968 0.00000
|
|
11 7PZ 0.00000 0.02060 0.00000 0.00000 0.00000
|
|
12 8PX 0.23541 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -2.67826 -3.69574 0.00000
|
|
14 8PZ 0.00000 -2.34080 0.00000 0.00000 0.00000
|
|
15 9PX 0.17248 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -1.22005 -2.07570 0.00000
|
|
17 9PZ 0.00000 -1.81995 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00987 0.00000 0.00000 0.00000
|
|
19 10D+1 0.04500 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02106 -0.01346 0.00000
|
|
21 10D+2 0.00000 -0.00725 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00641
|
|
23 11D 0 0.00000 -0.01768 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.11225 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.32576 0.32194 0.00000
|
|
26 11D+2 0.00000 -0.15405 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.08170
|
|
28 12D 0 0.00000 0.26204 0.00000 0.00000 0.00000
|
|
29 12D+1 0.77751 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 2.90042 2.24908 0.00000
|
|
31 12D+2 0.00000 -2.22553 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.87339
|
|
33 13F 0 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00295 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01194 -0.00612 0.00000
|
|
36 13F+2 0.00000 -0.00299 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01395
|
|
38 13F+3 0.00232 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00014 -0.00093 0.00000
|
|
40 14F 0 0.00000 0.21255 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.03229 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.52632 -0.06344 0.00000
|
|
43 14F+2 0.00000 0.42353 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.37787
|
|
45 14F+3 -0.01087 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.06708 0.23719 0.00000
|
|
47 15G 0 0.00000 -0.03933 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00020 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.04698 -0.03054 0.00000
|
|
50 15G+2 0.00000 -0.04647 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.04359
|
|
52 15G+3 -0.00378 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.03382 -0.04816 0.00000
|
|
54 15G+4 0.00000 0.03037 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.03896
|
|
56 2 H 1S 0.00000 0.00804 -0.02315 -0.01826 0.00000
|
|
57 2S 0.00000 -0.23955 0.22107 0.05944 0.00000
|
|
58 3S 0.00000 -4.18620 4.20032 4.44480 0.00000
|
|
59 4S 0.00000 -0.87698 0.16671 0.38181 0.00000
|
|
60 5PX -0.02700 0.00000 0.00000 0.00000 -0.02431
|
|
61 5PY 0.00000 -0.02561 0.01404 0.05324 0.00000
|
|
62 5PZ 0.00000 0.02871 -0.03558 0.00432 0.00000
|
|
63 6PX 0.09216 0.00000 0.00000 0.00000 0.07738
|
|
64 6PY 0.00000 0.25640 -0.22577 -0.32517 0.00000
|
|
65 6PZ 0.00000 -0.25919 0.23007 0.08095 0.00000
|
|
66 7PX -0.36838 0.00000 0.00000 0.00000 -1.69358
|
|
67 7PY 0.00000 0.36212 -1.15210 0.10626 0.00000
|
|
68 7PZ 0.00000 -0.55821 -0.24675 1.51443 0.00000
|
|
69 8D 0 0.00000 0.00410 0.00842 -0.00707 0.00000
|
|
70 8D+1 -0.00064 0.00000 0.00000 0.00000 0.01367
|
|
71 8D-1 0.00000 0.01409 -0.00854 -0.00478 0.00000
|
|
72 8D+2 0.00000 0.00709 -0.00790 -0.01081 0.00000
|
|
73 8D-2 0.00372 0.00000 0.00000 0.00000 -0.01145
|
|
74 9D 0 0.00000 -0.06663 -0.14486 0.12637 0.00000
|
|
75 9D+1 -0.00446 0.00000 0.00000 0.00000 -0.17178
|
|
76 9D-1 0.00000 0.06673 -0.04480 -0.10544 0.00000
|
|
77 9D+2 0.00000 0.01180 -0.08293 0.00943 0.00000
|
|
78 9D-2 -0.00896 0.00000 0.00000 0.00000 0.18391
|
|
79 10F 0 0.00000 0.00022 -0.01258 0.01330 0.00000
|
|
80 10F+1 -0.00356 0.00000 0.00000 0.00000 -0.00609
|
|
81 10F-1 0.00000 0.00412 0.02360 -0.01906 0.00000
|
|
82 10F+2 0.00000 -0.00364 -0.00299 -0.00100 0.00000
|
|
83 10F-2 0.00773 0.00000 0.00000 0.00000 0.02798
|
|
84 10F+3 0.00325 0.00000 0.00000 0.00000 0.01687
|
|
85 10F-3 0.00000 0.00266 0.00606 -0.00744 0.00000
|
|
86 3 H 1S 0.00000 0.00804 0.02315 0.01826 0.00000
|
|
87 2S 0.00000 -0.23955 -0.22107 -0.05944 0.00000
|
|
88 3S 0.00000 -4.18620 -4.20032 -4.44480 0.00000
|
|
89 4S 0.00000 -0.87698 -0.16671 -0.38181 0.00000
|
|
90 5PX -0.02700 0.00000 0.00000 0.00000 0.02431
|
|
91 5PY 0.00000 0.02561 0.01404 0.05324 0.00000
|
|
92 5PZ 0.00000 0.02871 0.03558 -0.00432 0.00000
|
|
93 6PX 0.09216 0.00000 0.00000 0.00000 -0.07738
|
|
94 6PY 0.00000 -0.25640 -0.22577 -0.32517 0.00000
|
|
95 6PZ 0.00000 -0.25919 -0.23007 -0.08095 0.00000
|
|
96 7PX -0.36838 0.00000 0.00000 0.00000 1.69358
|
|
97 7PY 0.00000 -0.36212 -1.15210 0.10626 0.00000
|
|
98 7PZ 0.00000 -0.55821 0.24675 -1.51443 0.00000
|
|
99 8D 0 0.00000 0.00410 -0.00842 0.00707 0.00000
|
|
100 8D+1 -0.00064 0.00000 0.00000 0.00000 -0.01367
|
|
101 8D-1 0.00000 -0.01409 -0.00854 -0.00478 0.00000
|
|
102 8D+2 0.00000 0.00709 0.00790 0.01081 0.00000
|
|
103 8D-2 -0.00372 0.00000 0.00000 0.00000 -0.01145
|
|
104 9D 0 0.00000 -0.06663 0.14486 -0.12637 0.00000
|
|
105 9D+1 -0.00446 0.00000 0.00000 0.00000 0.17178
|
|
106 9D-1 0.00000 -0.06673 -0.04480 -0.10544 0.00000
|
|
107 9D+2 0.00000 0.01180 0.08293 -0.00943 0.00000
|
|
108 9D-2 0.00896 0.00000 0.00000 0.00000 0.18391
|
|
109 10F 0 0.00000 0.00022 0.01258 -0.01330 0.00000
|
|
110 10F+1 -0.00356 0.00000 0.00000 0.00000 0.00609
|
|
111 10F-1 0.00000 -0.00412 0.02360 -0.01906 0.00000
|
|
112 10F+2 0.00000 -0.00364 0.00299 0.00100 0.00000
|
|
113 10F-2 -0.00773 0.00000 0.00000 0.00000 0.02798
|
|
114 10F+3 0.00325 0.00000 0.00000 0.00000 -0.01687
|
|
115 10F-3 0.00000 -0.00266 0.00606 -0.00744 0.00000
|
|
21 22 23 24 25
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.91546 0.97733 1.13134 1.13602 1.44276
|
|
1 1 C 1S 0.00000 -0.00756 0.00000 -0.06866 0.01103
|
|
2 2S 0.00000 0.00787 0.00000 0.09810 0.00812
|
|
3 3S 0.00000 -0.32364 0.00000 -1.31258 -0.89130
|
|
4 4S 0.00000 2.57462 0.00000 12.33030 6.51032
|
|
5 5S 0.00000 4.07456 0.00000 8.93087 3.69220
|
|
6 6PX -0.05321 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.10207 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.06742 0.00000 -0.05221 0.09949
|
|
9 7PX -0.02469 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.46486 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.08451 0.00000 -0.37302 -0.09161
|
|
12 8PX -1.37233 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -8.80005 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.18623 0.00000 -6.56470 -3.63629
|
|
15 9PX -0.77291 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -2.91996 0.00000 0.00000
|
|
17 9PZ 0.00000 -2.04389 0.00000 -2.16366 -1.07012
|
|
18 10D 0 0.00000 -0.00341 0.00000 -0.00641 -0.01600
|
|
19 10D+1 0.01000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.04847 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00710 0.00000 0.04040 0.04871
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.20559 0.00000 0.09200 0.16236
|
|
24 11D+1 0.05602 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.85213 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.01279 0.00000 -0.56921 -0.82006
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 2.89435 0.00000 -0.05068 0.13230
|
|
29 12D+1 1.64785 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 3.54945 0.00000 0.00000
|
|
31 12D+2 0.00000 0.53579 0.00000 -2.22329 -0.76595
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.02744 0.00000 0.02127 0.02938
|
|
34 13F+1 0.00833 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.03227 0.00000 0.00000
|
|
36 13F+2 0.00000 0.01852 0.00000 0.04465 0.05908
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00630 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01493 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.38209 0.00000 0.21995 0.15424
|
|
41 14F+1 -0.14563 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.18513 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.04483 0.00000 0.41057 0.51485
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.21986 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.18605 0.00000 0.00000
|
|
47 15G 0 0.00000 0.01482 0.00000 -0.02637 -0.02766
|
|
48 15G+1 0.00144 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00734 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.03963 0.00000 -0.02596 -0.04718
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.05554 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.01624 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.02290 0.00000 0.01703 0.01418
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00088 0.01336 -0.00086 0.06533
|
|
57 2S 0.00000 0.19041 -0.09211 -0.05660 0.76381
|
|
58 3S 0.00000 -3.16474 10.15494 -9.25034 -5.94899
|
|
59 4S 0.00000 -0.89917 2.30317 -2.13761 -0.24001
|
|
60 5PX 0.03184 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.01574 0.00686 -0.02476 -0.08390
|
|
62 5PZ 0.00000 0.02119 -0.01726 0.01382 0.04641
|
|
63 6PX -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.07032 -0.11150 0.24745 0.58824
|
|
65 6PZ 0.00000 -0.08732 0.15910 -0.17465 -0.35991
|
|
66 7PX 1.80299 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 2.29009 -4.19394 3.40672 1.30361
|
|
68 7PZ 0.00000 1.03602 3.41363 -3.46509 -1.26654
|
|
69 8D 0 0.00000 -0.01942 -0.00134 0.00551 -0.00536
|
|
70 8D+1 -0.00858 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00510 0.02158 -0.02090 0.00735
|
|
72 8D+2 0.00000 -0.02210 0.01480 -0.00692 0.00031
|
|
73 8D-2 0.01717 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.23832 0.06394 -0.11652 -0.02189
|
|
75 9D+1 0.13136 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.00852 -0.47904 0.47742 0.29701
|
|
77 9D+2 0.00000 0.29271 -0.28676 0.21953 0.20947
|
|
78 9D-2 -0.19677 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00786 -0.01526 0.01175 0.00757
|
|
80 10F+1 0.00830 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.02556 -0.02376 0.03370 0.02886
|
|
82 10F+2 0.00000 0.01053 -0.03605 0.03496 0.02992
|
|
83 10F-2 -0.02187 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.02143 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.02403 0.02430 -0.00814 -0.01320
|
|
86 3 H 1S 0.00000 -0.00088 -0.01336 -0.00086 0.06533
|
|
87 2S 0.00000 0.19041 0.09211 -0.05660 0.76381
|
|
88 3S 0.00000 -3.16474 -10.15494 -9.25034 -5.94899
|
|
89 4S 0.00000 -0.89917 -2.30317 -2.13761 -0.24001
|
|
90 5PX 0.03184 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.01574 0.00686 0.02476 0.08390
|
|
92 5PZ 0.00000 0.02119 0.01726 0.01382 0.04641
|
|
93 6PX -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 -0.07032 -0.11150 -0.24745 -0.58824
|
|
95 6PZ 0.00000 -0.08732 -0.15910 -0.17465 -0.35991
|
|
96 7PX 1.80299 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 -2.29009 -4.19394 -3.40672 -1.30361
|
|
98 7PZ 0.00000 1.03602 -3.41363 -3.46509 -1.26654
|
|
99 8D 0 0.00000 -0.01942 0.00134 0.00551 -0.00536
|
|
100 8D+1 -0.00858 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00510 0.02158 0.02090 -0.00735
|
|
102 8D+2 0.00000 -0.02210 -0.01480 -0.00692 0.00031
|
|
103 8D-2 -0.01717 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.23832 -0.06394 -0.11652 -0.02189
|
|
105 9D+1 0.13136 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00852 -0.47904 -0.47742 -0.29701
|
|
107 9D+2 0.00000 0.29271 0.28676 0.21953 0.20947
|
|
108 9D-2 0.19677 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00786 0.01526 0.01175 0.00757
|
|
110 10F+1 0.00830 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.02556 -0.02376 -0.03370 -0.02886
|
|
112 10F+2 0.00000 0.01053 0.03605 0.03496 0.02992
|
|
113 10F-2 0.02187 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.02143 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.02403 0.02430 0.00814 0.01320
|
|
26 27 28 29 30
|
|
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.45512 1.54089 1.63844 1.78539 1.84583
|
|
1 1 C 1S 0.00000 0.00000 0.05640 0.00000 -0.00949
|
|
2 2S 0.00000 0.00000 -0.10310 0.00000 0.01534
|
|
3 3S 0.00000 0.00000 0.61826 0.00000 -0.34457
|
|
4 4S 0.00000 0.00000 -5.42187 0.00000 2.06859
|
|
5 5S 0.00000 0.00000 -4.69339 0.00000 1.62853
|
|
6 6PX 0.00000 -0.18707 0.00000 -0.00364 0.00000
|
|
7 6PY 0.08299 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.15822 0.00000 0.05741
|
|
9 7PX 0.00000 -1.29932 0.00000 0.00338 0.00000
|
|
10 7PY -0.68808 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.23820 0.00000 0.20079
|
|
12 8PX 0.00000 2.48919 0.00000 -0.15938 0.00000
|
|
13 8PY -1.86431 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 5.96677 0.00000 -1.36851
|
|
15 9PX 0.00000 -0.60685 0.00000 -0.03576 0.00000
|
|
16 9PY -0.07035 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.70229 0.00000 -0.52741
|
|
18 10D 0 0.00000 0.00000 0.04348 0.00000 -0.01575
|
|
19 10D+1 0.00000 0.03652 0.00000 0.00965 0.00000
|
|
20 10D-1 -0.00638 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.04214 0.00000 0.03153
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.24963 0.00000 0.58417
|
|
24 11D+1 0.00000 -0.19018 0.00000 -0.15484 0.00000
|
|
25 11D-1 0.93859 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.23128 0.00000 -0.09184
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.93124 0.00000 -0.38391
|
|
29 12D+1 0.00000 -0.39438 0.00000 0.37530 0.00000
|
|
30 12D-1 -0.13165 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 1.07069 0.00000 -0.49006
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.02454 0.00000 0.02174
|
|
34 13F+1 0.00000 0.01768 0.00000 -0.07213 0.00000
|
|
35 13F-1 -0.05867 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.03842 0.00000 -0.01367
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.02912 0.00000 -0.03219 0.00000
|
|
39 13F-3 0.01435 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.25181 0.00000 0.01283
|
|
41 14F+1 0.00000 0.03545 0.00000 0.61644 0.00000
|
|
42 14F-1 -0.12419 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.26445 0.00000 0.51135
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.11459 0.00000 0.31020 0.00000
|
|
46 14F-3 0.19446 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.05541 0.00000 -0.05005
|
|
48 15G+1 0.00000 0.00312 0.00000 0.00339 0.00000
|
|
49 15G-1 0.00624 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.10443 0.00000 -0.01826
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.08594 0.00000 -0.01070 0.00000
|
|
53 15G-3 0.01459 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.01996 0.00000 0.02706
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.03047 0.00000 -0.03343 0.00000 0.01886
|
|
57 2S -1.09491 0.00000 0.48698 0.00000 -0.18911
|
|
58 3S 3.85078 0.00000 4.75835 0.00000 -1.71035
|
|
59 4S -0.61646 0.00000 0.80157 0.00000 -0.28753
|
|
60 5PX 0.00000 0.02358 0.00000 -0.00808 0.00000
|
|
61 5PY 0.04749 0.00000 0.03626 0.00000 0.03743
|
|
62 5PZ -0.05339 0.00000 -0.01369 0.00000 0.06318
|
|
63 6PX 0.00000 -0.12644 0.00000 0.04687 0.00000
|
|
64 6PY -0.22070 0.00000 -0.41813 0.00000 -0.10179
|
|
65 6PZ 0.28446 0.00000 0.29696 0.00000 -0.52581
|
|
66 7PX 0.00000 -0.51155 0.00000 0.12119 0.00000
|
|
67 7PY -1.35137 0.00000 -1.69252 0.00000 0.55897
|
|
68 7PZ 0.81441 0.00000 0.67971 0.00000 -0.18353
|
|
69 8D 0 0.00415 0.00000 0.00443 0.00000 0.00889
|
|
70 8D+1 0.00000 0.00873 0.00000 0.03697 0.00000
|
|
71 8D-1 0.01109 0.00000 -0.02359 0.00000 -0.01255
|
|
72 8D+2 0.00187 0.00000 0.00673 0.00000 0.04269
|
|
73 8D-2 0.00000 -0.00877 0.00000 0.03888 0.00000
|
|
74 9D 0 0.00702 0.00000 -0.08716 0.00000 -0.11964
|
|
75 9D+1 0.00000 -0.18403 0.00000 -0.22290 0.00000
|
|
76 9D-1 -0.37790 0.00000 -0.06322 0.00000 0.24088
|
|
77 9D+2 -0.20058 0.00000 -0.23480 0.00000 -0.26601
|
|
78 9D-2 0.00000 0.20398 0.00000 -0.25881 0.00000
|
|
79 10F 0 -0.02595 0.00000 -0.01707 0.00000 0.01445
|
|
80 10F+1 0.00000 -0.01489 0.00000 0.02103 0.00000
|
|
81 10F-1 -0.02493 0.00000 0.02835 0.00000 -0.00667
|
|
82 10F+2 -0.05293 0.00000 0.00830 0.00000 0.01025
|
|
83 10F-2 0.00000 0.03732 0.00000 -0.00135 0.00000
|
|
84 10F+3 0.00000 0.02908 0.00000 0.01180 0.00000
|
|
85 10F-3 0.03660 0.00000 0.00630 0.00000 -0.00167
|
|
86 3 H 1S 0.03047 0.00000 -0.03343 0.00000 0.01886
|
|
87 2S 1.09491 0.00000 0.48698 0.00000 -0.18911
|
|
88 3S -3.85078 0.00000 4.75835 0.00000 -1.71035
|
|
89 4S 0.61646 0.00000 0.80157 0.00000 -0.28753
|
|
90 5PX 0.00000 0.02358 0.00000 -0.00808 0.00000
|
|
91 5PY 0.04749 0.00000 -0.03626 0.00000 -0.03743
|
|
92 5PZ 0.05339 0.00000 -0.01369 0.00000 0.06318
|
|
93 6PX 0.00000 -0.12644 0.00000 0.04687 0.00000
|
|
94 6PY -0.22070 0.00000 0.41813 0.00000 0.10179
|
|
95 6PZ -0.28446 0.00000 0.29696 0.00000 -0.52581
|
|
96 7PX 0.00000 -0.51155 0.00000 0.12119 0.00000
|
|
97 7PY -1.35137 0.00000 1.69252 0.00000 -0.55897
|
|
98 7PZ -0.81441 0.00000 0.67971 0.00000 -0.18353
|
|
99 8D 0 -0.00415 0.00000 0.00443 0.00000 0.00889
|
|
100 8D+1 0.00000 0.00873 0.00000 0.03697 0.00000
|
|
101 8D-1 0.01109 0.00000 0.02359 0.00000 0.01255
|
|
102 8D+2 -0.00187 0.00000 0.00673 0.00000 0.04269
|
|
103 8D-2 0.00000 0.00877 0.00000 -0.03888 0.00000
|
|
104 9D 0 -0.00702 0.00000 -0.08716 0.00000 -0.11964
|
|
105 9D+1 0.00000 -0.18403 0.00000 -0.22290 0.00000
|
|
106 9D-1 -0.37790 0.00000 0.06322 0.00000 -0.24088
|
|
107 9D+2 0.20058 0.00000 -0.23480 0.00000 -0.26601
|
|
108 9D-2 0.00000 -0.20398 0.00000 0.25881 0.00000
|
|
109 10F 0 0.02595 0.00000 -0.01707 0.00000 0.01445
|
|
110 10F+1 0.00000 -0.01489 0.00000 0.02103 0.00000
|
|
111 10F-1 -0.02493 0.00000 -0.02835 0.00000 0.00667
|
|
112 10F+2 0.05293 0.00000 0.00830 0.00000 0.01025
|
|
113 10F-2 0.00000 -0.03732 0.00000 0.00135 0.00000
|
|
114 10F+3 0.00000 0.02908 0.00000 0.01180 0.00000
|
|
115 10F-3 0.03660 0.00000 -0.00630 0.00000 0.00167
|
|
31 32 33 34 35
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.85728 1.91838 1.97737 2.02969 2.04343
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04793 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.20610 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.52555 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.26327 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.27070 0.00000
|
|
6 6PX 0.00000 0.00000 0.04239 0.00000 0.00000
|
|
7 6PY -0.20329 0.00000 0.00000 0.00000 -0.03784
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.00745 0.00000
|
|
9 7PX 0.00000 0.00000 0.11763 0.00000 0.00000
|
|
10 7PY -0.94545 0.00000 0.00000 0.00000 -0.57967
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.33800 0.00000
|
|
12 8PX 0.00000 0.00000 -0.18148 0.00000 0.00000
|
|
13 8PY 11.00191 0.00000 0.00000 0.00000 3.94610
|
|
14 8PZ 0.00000 0.00000 0.00000 0.14278 0.00000
|
|
15 9PX 0.00000 0.00000 -0.17600 0.00000 0.00000
|
|
16 9PY 1.29007 0.00000 0.00000 0.00000 1.20433
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.01229 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01774 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05240 0.00000 0.00000
|
|
20 10D-1 0.11875 0.00000 0.00000 0.00000 0.05181
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01035 0.00000
|
|
22 10D-2 0.00000 -0.04168 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.11446 0.00000
|
|
24 11D+1 0.00000 0.00000 0.97923 0.00000 0.00000
|
|
25 11D-1 -1.25737 0.00000 0.00000 0.00000 0.06187
|
|
26 11D+2 0.00000 0.00000 0.00000 0.23179 0.00000
|
|
27 11D-2 0.00000 0.90708 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.04426 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.41083 0.00000 0.00000
|
|
30 12D-1 -3.66434 0.00000 0.00000 0.00000 -2.05654
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.27611 0.00000
|
|
32 12D-2 0.00000 -0.59105 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.03550 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.01432 0.00000 0.00000
|
|
35 13F-1 0.05499 0.00000 0.00000 0.00000 0.00149
|
|
36 13F+2 0.00000 0.00000 0.00000 0.04347 0.00000
|
|
37 13F-2 0.00000 0.00503 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.03164 0.00000 0.00000
|
|
39 13F-3 -0.08594 0.00000 0.00000 0.00000 0.06746
|
|
40 14F 0 0.00000 0.00000 0.00000 0.73754 0.00000
|
|
41 14F+1 0.00000 0.00000 0.01058 0.00000 0.00000
|
|
42 14F-1 0.30402 0.00000 0.00000 0.00000 -0.28711
|
|
43 14F+2 0.00000 0.00000 0.00000 0.08020 0.00000
|
|
44 14F-2 0.00000 -0.12212 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.40502 0.00000 0.00000
|
|
46 14F-3 -0.02685 0.00000 0.00000 0.00000 -1.10760
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.02398 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.01187 0.00000 0.00000
|
|
49 15G-1 0.03900 0.00000 0.00000 0.00000 0.09333
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.00174 0.00000
|
|
51 15G-2 0.00000 -0.02142 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00925 0.00000 0.00000
|
|
53 15G-3 0.11042 0.00000 0.00000 0.00000 0.10047
|
|
54 15G+4 0.00000 0.00000 0.00000 0.05886 0.00000
|
|
55 15G-4 0.00000 0.03148 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.05812 0.00000 0.00000 0.02539 0.02912
|
|
57 2S 0.09865 0.00000 0.00000 0.02202 -0.44406
|
|
58 3S -10.69688 0.00000 0.00000 -1.41927 -3.18089
|
|
59 4S -0.26315 0.00000 0.00000 0.23862 -0.31013
|
|
60 5PX 0.00000 -0.06604 0.05236 0.00000 0.00000
|
|
61 5PY -0.07108 0.00000 0.00000 -0.00159 -0.02466
|
|
62 5PZ 0.06529 0.00000 0.00000 0.06235 0.01196
|
|
63 6PX 0.00000 0.47003 -0.37980 0.00000 0.00000
|
|
64 6PY 0.70801 0.00000 0.00000 0.10595 0.39603
|
|
65 6PZ -0.60101 0.00000 0.00000 -0.50073 -0.23637
|
|
66 7PX 0.00000 -0.25791 0.41958 0.00000 0.00000
|
|
67 7PY 2.97173 0.00000 0.00000 -0.33975 -0.17758
|
|
68 7PZ -2.76195 0.00000 0.00000 -0.78690 -1.03072
|
|
69 8D 0 0.00983 0.00000 0.00000 0.03447 -0.02499
|
|
70 8D+1 0.00000 -0.01976 0.01412 0.00000 0.00000
|
|
71 8D-1 0.01914 0.00000 0.00000 0.03185 0.00242
|
|
72 8D+2 0.00738 0.00000 0.00000 -0.01372 0.03400
|
|
73 8D-2 0.00000 0.01137 -0.01239 0.00000 0.00000
|
|
74 9D 0 -0.20048 0.00000 0.00000 -0.40549 -0.07582
|
|
75 9D+1 0.00000 0.14997 -0.03994 0.00000 0.00000
|
|
76 9D-1 0.44143 0.00000 0.00000 -0.06426 0.12297
|
|
77 9D+2 0.24502 0.00000 0.00000 0.09108 -0.28585
|
|
78 9D-2 0.00000 -0.07828 0.05697 0.00000 0.00000
|
|
79 10F 0 0.00720 0.00000 0.00000 0.00322 -0.05485
|
|
80 10F+1 0.00000 -0.00565 0.02023 0.00000 0.00000
|
|
81 10F-1 0.03238 0.00000 0.00000 0.02491 0.03326
|
|
82 10F+2 0.02691 0.00000 0.00000 0.00354 -0.02382
|
|
83 10F-2 0.00000 0.01936 -0.03029 0.00000 0.00000
|
|
84 10F+3 0.00000 0.01847 -0.01019 0.00000 0.00000
|
|
85 10F-3 -0.00100 0.00000 0.00000 0.01430 0.01608
|
|
86 3 H 1S -0.05812 0.00000 0.00000 0.02539 -0.02912
|
|
87 2S -0.09865 0.00000 0.00000 0.02202 0.44406
|
|
88 3S 10.69688 0.00000 0.00000 -1.41927 3.18089
|
|
89 4S 0.26315 0.00000 0.00000 0.23862 0.31013
|
|
90 5PX 0.00000 0.06604 0.05236 0.00000 0.00000
|
|
91 5PY -0.07108 0.00000 0.00000 0.00159 -0.02466
|
|
92 5PZ -0.06529 0.00000 0.00000 0.06235 -0.01196
|
|
93 6PX 0.00000 -0.47003 -0.37980 0.00000 0.00000
|
|
94 6PY 0.70801 0.00000 0.00000 -0.10595 0.39603
|
|
95 6PZ 0.60101 0.00000 0.00000 -0.50073 0.23637
|
|
96 7PX 0.00000 0.25791 0.41958 0.00000 0.00000
|
|
97 7PY 2.97173 0.00000 0.00000 0.33975 -0.17758
|
|
98 7PZ 2.76195 0.00000 0.00000 -0.78690 1.03072
|
|
99 8D 0 -0.00983 0.00000 0.00000 0.03447 0.02499
|
|
100 8D+1 0.00000 0.01976 0.01412 0.00000 0.00000
|
|
101 8D-1 0.01914 0.00000 0.00000 -0.03185 0.00242
|
|
102 8D+2 -0.00738 0.00000 0.00000 -0.01372 -0.03400
|
|
103 8D-2 0.00000 0.01137 0.01239 0.00000 0.00000
|
|
104 9D 0 0.20048 0.00000 0.00000 -0.40549 0.07582
|
|
105 9D+1 0.00000 -0.14997 -0.03994 0.00000 0.00000
|
|
106 9D-1 0.44143 0.00000 0.00000 0.06426 0.12297
|
|
107 9D+2 -0.24502 0.00000 0.00000 0.09108 0.28585
|
|
108 9D-2 0.00000 -0.07828 -0.05697 0.00000 0.00000
|
|
109 10F 0 -0.00720 0.00000 0.00000 0.00322 0.05485
|
|
110 10F+1 0.00000 0.00565 0.02023 0.00000 0.00000
|
|
111 10F-1 0.03238 0.00000 0.00000 -0.02491 0.03326
|
|
112 10F+2 -0.02691 0.00000 0.00000 0.00354 0.02382
|
|
113 10F-2 0.00000 0.01936 0.03029 0.00000 0.00000
|
|
114 10F+3 0.00000 -0.01847 -0.01019 0.00000 0.00000
|
|
115 10F-3 -0.00100 0.00000 0.00000 -0.01430 0.01608
|
|
36 37 38 39 40
|
|
(A1)--V (B2)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.10842 2.12125 2.14777 2.17485 2.28533
|
|
1 1 C 1S -0.02479 0.00000 0.00000 0.00000 0.08915
|
|
2 2S -0.01405 0.00000 0.00000 0.00000 -0.33313
|
|
3 3S -0.76276 0.00000 0.00000 0.00000 -2.88597
|
|
4 4S 1.51942 0.00000 0.00000 0.00000 10.16421
|
|
5 5S 2.59016 0.00000 0.00000 0.00000 2.77480
|
|
6 6PX 0.00000 0.00000 -0.01709 0.00000 0.00000
|
|
7 6PY 0.00000 0.05364 0.00000 0.00000 0.00000
|
|
8 6PZ -0.02728 0.00000 0.00000 0.00000 0.09381
|
|
9 7PX 0.00000 0.00000 -0.16786 0.00000 0.00000
|
|
10 7PY 0.00000 -0.21027 0.00000 0.00000 0.00000
|
|
11 7PZ 0.28045 0.00000 0.00000 0.00000 -0.00170
|
|
12 8PX 0.00000 0.00000 1.66031 0.00000 0.00000
|
|
13 8PY 0.00000 -0.01825 0.00000 0.00000 0.00000
|
|
14 8PZ -1.76235 0.00000 0.00000 0.00000 -5.13556
|
|
15 9PX 0.00000 0.00000 0.33225 0.00000 0.00000
|
|
16 9PY 0.00000 0.23915 0.00000 0.00000 0.00000
|
|
17 9PZ -0.84735 0.00000 0.00000 0.00000 -1.09759
|
|
18 10D 0 0.03004 0.00000 0.00000 0.00000 -0.00881
|
|
19 10D+1 0.00000 0.00000 0.01838 0.00000 0.00000
|
|
20 10D-1 0.00000 0.08662 0.00000 0.00000 0.00000
|
|
21 10D+2 0.03835 0.00000 0.00000 0.00000 -0.02187
|
|
22 10D-2 0.00000 0.00000 0.00000 0.05074 0.00000
|
|
23 11D 0 -0.61604 0.00000 0.00000 0.00000 -0.14105
|
|
24 11D+1 0.00000 0.00000 0.22847 0.00000 0.00000
|
|
25 11D-1 0.00000 0.18473 0.00000 0.00000 0.00000
|
|
26 11D+2 0.40995 0.00000 0.00000 0.00000 -0.07975
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.06349 0.00000
|
|
28 12D 0 0.64542 0.00000 0.00000 0.00000 1.43185
|
|
29 12D+1 0.00000 0.00000 -1.31456 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.51130 0.00000 0.00000 0.00000
|
|
31 12D+2 -1.26753 0.00000 0.00000 0.00000 -0.47275
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.58369 0.00000
|
|
33 13F 0 0.00718 0.00000 0.00000 0.00000 0.07321
|
|
34 13F+1 0.00000 0.00000 -0.05172 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.06757 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.08508 0.00000 0.00000 0.00000 0.12266
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.06973 0.00000
|
|
38 13F+3 0.00000 0.00000 0.07130 0.00000 0.00000
|
|
39 13F-3 0.00000 0.03366 0.00000 0.00000 0.00000
|
|
40 14F 0 0.27118 0.00000 0.00000 0.00000 -0.58917
|
|
41 14F+1 0.00000 0.00000 0.74231 0.00000 0.00000
|
|
42 14F-1 0.00000 1.72296 0.00000 0.00000 0.00000
|
|
43 14F+2 1.27173 0.00000 0.00000 0.00000 -0.37711
|
|
44 14F-2 0.00000 0.00000 0.00000 1.72161 0.00000
|
|
45 14F+3 0.00000 0.00000 -1.30225 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.06837 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.06981 0.00000 0.00000 0.00000 -0.01511
|
|
48 15G+1 0.00000 0.00000 -0.00748 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.17736 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.10678 0.00000 0.00000 0.00000 -0.05836
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.12858 0.00000
|
|
52 15G+3 0.00000 0.00000 0.14304 0.00000 0.00000
|
|
53 15G-3 0.00000 0.03935 0.00000 0.00000 0.00000
|
|
54 15G+4 0.05683 0.00000 0.00000 0.00000 -0.00464
|
|
55 15G-4 0.00000 0.00000 0.00000 0.09912 0.00000
|
|
56 2 H 1S 0.03856 0.03582 0.00000 0.00000 0.01796
|
|
57 2S -0.82330 -0.76567 0.00000 0.00000 0.50916
|
|
58 3S -1.71725 -0.38148 0.00000 0.00000 -6.02447
|
|
59 4S -0.42888 0.12690 0.00000 0.00000 -0.38656
|
|
60 5PX 0.00000 0.00000 0.02997 -0.02110 0.00000
|
|
61 5PY -0.01631 -0.01791 0.00000 0.00000 -0.06981
|
|
62 5PZ 0.00360 0.01036 0.00000 0.00000 0.04338
|
|
63 6PX 0.00000 0.00000 -0.17966 0.11244 0.00000
|
|
64 6PY 0.47276 0.43791 0.00000 0.00000 0.41234
|
|
65 6PZ -0.32612 -0.33077 0.00000 0.00000 -0.27225
|
|
66 7PX 0.00000 0.00000 -1.26350 1.47111 0.00000
|
|
67 7PY -0.05478 0.03406 0.00000 0.00000 2.55228
|
|
68 7PZ 0.07291 1.24721 0.00000 0.00000 -0.90312
|
|
69 8D 0 -0.00461 -0.01136 0.00000 0.00000 -0.02334
|
|
70 8D+1 0.00000 0.00000 0.00418 -0.02399 0.00000
|
|
71 8D-1 0.02818 0.02869 0.00000 0.00000 -0.01771
|
|
72 8D+2 0.02351 0.01621 0.00000 0.00000 0.01283
|
|
73 8D-2 0.00000 0.00000 -0.00996 0.00325 0.00000
|
|
74 9D 0 -0.05506 0.49807 0.00000 0.00000 0.26946
|
|
75 9D+1 0.00000 0.00000 -0.28424 0.50509 0.00000
|
|
76 9D-1 -0.07818 -0.24873 0.00000 0.00000 0.44767
|
|
77 9D+2 -0.14475 0.12932 0.00000 0.00000 0.21756
|
|
78 9D-2 0.00000 0.00000 0.38017 -0.41295 0.00000
|
|
79 10F 0 -0.01939 0.03548 0.00000 0.00000 0.01911
|
|
80 10F+1 0.00000 0.00000 -0.02092 0.01852 0.00000
|
|
81 10F-1 -0.00437 -0.08545 0.00000 0.00000 0.00468
|
|
82 10F+2 -0.02807 -0.00930 0.00000 0.00000 0.04100
|
|
83 10F-2 0.00000 0.00000 0.05346 -0.07014 0.00000
|
|
84 10F+3 0.00000 0.00000 0.03943 -0.05556 0.00000
|
|
85 10F-3 0.01319 -0.01172 0.00000 0.00000 -0.04306
|
|
86 3 H 1S 0.03856 -0.03582 0.00000 0.00000 0.01796
|
|
87 2S -0.82330 0.76567 0.00000 0.00000 0.50916
|
|
88 3S -1.71725 0.38148 0.00000 0.00000 -6.02447
|
|
89 4S -0.42888 -0.12690 0.00000 0.00000 -0.38656
|
|
90 5PX 0.00000 0.00000 0.02997 0.02110 0.00000
|
|
91 5PY 0.01631 -0.01791 0.00000 0.00000 0.06981
|
|
92 5PZ 0.00360 -0.01036 0.00000 0.00000 0.04338
|
|
93 6PX 0.00000 0.00000 -0.17966 -0.11244 0.00000
|
|
94 6PY -0.47276 0.43791 0.00000 0.00000 -0.41234
|
|
95 6PZ -0.32612 0.33077 0.00000 0.00000 -0.27225
|
|
96 7PX 0.00000 0.00000 -1.26350 -1.47111 0.00000
|
|
97 7PY 0.05478 0.03406 0.00000 0.00000 -2.55228
|
|
98 7PZ 0.07291 -1.24721 0.00000 0.00000 -0.90312
|
|
99 8D 0 -0.00461 0.01136 0.00000 0.00000 -0.02334
|
|
100 8D+1 0.00000 0.00000 0.00418 0.02399 0.00000
|
|
101 8D-1 -0.02818 0.02869 0.00000 0.00000 0.01771
|
|
102 8D+2 0.02351 -0.01621 0.00000 0.00000 0.01283
|
|
103 8D-2 0.00000 0.00000 0.00996 0.00325 0.00000
|
|
104 9D 0 -0.05506 -0.49807 0.00000 0.00000 0.26946
|
|
105 9D+1 0.00000 0.00000 -0.28424 -0.50509 0.00000
|
|
106 9D-1 0.07818 -0.24873 0.00000 0.00000 -0.44767
|
|
107 9D+2 -0.14475 -0.12932 0.00000 0.00000 0.21756
|
|
108 9D-2 0.00000 0.00000 -0.38017 -0.41295 0.00000
|
|
109 10F 0 -0.01939 -0.03548 0.00000 0.00000 0.01911
|
|
110 10F+1 0.00000 0.00000 -0.02092 -0.01852 0.00000
|
|
111 10F-1 0.00437 -0.08545 0.00000 0.00000 -0.00468
|
|
112 10F+2 -0.02807 0.00930 0.00000 0.00000 0.04100
|
|
113 10F-2 0.00000 0.00000 -0.05346 -0.07014 0.00000
|
|
114 10F+3 0.00000 0.00000 0.03943 0.05556 0.00000
|
|
115 10F-3 -0.01319 -0.01172 0.00000 0.00000 0.04306
|
|
41 42 43 44 45
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 2.38093 2.43102 2.43998 2.61812 2.62032
|
|
1 1 C 1S 0.00000 0.00000 0.01455 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05425 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.68850 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.75096 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.62606 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.00155 0.00000
|
|
7 6PY 0.00000 0.05675 0.00000 0.00000 -0.14547
|
|
8 6PZ 0.00000 0.00000 -0.00608 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.18790 0.00000
|
|
10 7PY 0.00000 0.07969 0.00000 0.00000 -0.15048
|
|
11 7PZ 0.00000 0.00000 -0.17797 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.15188 0.00000
|
|
13 8PY 0.00000 -1.77786 0.00000 0.00000 7.78689
|
|
14 8PZ 0.00000 0.00000 0.51933 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.38158 0.00000
|
|
16 9PY 0.00000 -0.11695 0.00000 0.00000 1.63583
|
|
17 9PZ 0.00000 0.00000 0.59762 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.07820 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.04085 0.00000
|
|
20 10D-1 0.00000 0.00601 0.00000 0.00000 0.02543
|
|
21 10D+2 0.00000 0.00000 0.05107 0.00000 0.00000
|
|
22 10D-2 -0.00607 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.43632 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.21137 0.00000
|
|
25 11D-1 0.00000 0.47301 0.00000 0.00000 -1.15780
|
|
26 11D+2 0.00000 0.00000 -0.51494 0.00000 0.00000
|
|
27 11D-2 -0.04881 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.65735 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.73721 0.00000
|
|
30 12D-1 0.00000 0.73298 0.00000 0.00000 -2.69859
|
|
31 12D+2 0.00000 0.00000 -0.62140 0.00000 0.00000
|
|
32 12D-2 -0.13912 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.04461 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.01680 0.00000
|
|
35 13F-1 0.00000 -0.06433 0.00000 0.00000 0.01119
|
|
36 13F+2 0.00000 0.00000 0.04656 0.00000 0.00000
|
|
37 13F-2 0.02092 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.06506 0.00000
|
|
39 13F-3 0.00000 0.01915 0.00000 0.00000 0.03157
|
|
40 14F 0 0.00000 0.00000 1.43784 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.14136 0.00000
|
|
42 14F-1 0.00000 -0.14030 0.00000 0.00000 0.61423
|
|
43 14F+2 0.00000 0.00000 0.08034 0.00000 0.00000
|
|
44 14F-2 -0.37652 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.02319 0.00000
|
|
46 14F-3 0.00000 -0.45694 0.00000 0.00000 -0.89411
|
|
47 15G 0 0.00000 0.00000 -0.06631 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00407 0.00000
|
|
49 15G-1 0.00000 0.06540 0.00000 0.00000 -0.00237
|
|
50 15G+2 0.00000 0.00000 0.02630 0.00000 0.00000
|
|
51 15G-2 0.05327 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.11480 0.00000
|
|
53 15G-3 0.00000 0.05208 0.00000 0.00000 0.02348
|
|
54 15G+4 0.00000 0.00000 0.04346 0.00000 0.00000
|
|
55 15G-4 -0.00561 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00395 0.01101 0.00000 0.03461
|
|
57 2S 0.00000 -0.04408 -0.26027 0.00000 -0.67197
|
|
58 3S 0.00000 2.23856 -0.73962 0.00000 -7.51848
|
|
59 4S 0.00000 0.30375 0.17311 0.00000 -1.31179
|
|
60 5PX 0.02098 0.00000 0.00000 0.10091 0.00000
|
|
61 5PY 0.00000 -0.04498 -0.00957 0.00000 0.01451
|
|
62 5PZ 0.00000 -0.05906 -0.00350 0.00000 -0.00141
|
|
63 6PX -0.16137 0.00000 0.00000 -0.85347 0.00000
|
|
64 6PY 0.00000 0.50222 0.27005 0.00000 -0.09715
|
|
65 6PZ 0.00000 0.39440 0.02671 0.00000 -0.02675
|
|
66 7PX -0.01621 0.00000 0.00000 1.38947 0.00000
|
|
67 7PY 0.00000 -1.64641 -0.60215 0.00000 3.05202
|
|
68 7PZ 0.00000 0.20682 -1.62273 0.00000 -2.53045
|
|
69 8D 0 0.00000 0.07040 0.00272 0.00000 0.02768
|
|
70 8D+1 -0.07879 0.00000 0.00000 -0.04277 0.00000
|
|
71 8D-1 0.00000 0.04605 -0.03758 0.00000 -0.01746
|
|
72 8D+2 0.00000 -0.00796 0.07638 0.00000 -0.05388
|
|
73 8D-2 -0.06491 0.00000 0.00000 0.06585 0.00000
|
|
74 9D 0 0.00000 -0.66755 -0.34239 0.00000 -0.32372
|
|
75 9D+1 0.57368 0.00000 0.00000 0.46879 0.00000
|
|
76 9D-1 0.00000 -0.48440 0.58774 0.00000 0.57863
|
|
77 9D+2 0.00000 -0.03233 -0.77154 0.00000 0.71723
|
|
78 9D-2 0.62814 0.00000 0.00000 -0.70890 0.00000
|
|
79 10F 0 0.00000 -0.02618 -0.00501 0.00000 0.01053
|
|
80 10F+1 -0.00204 0.00000 0.00000 0.01049 0.00000
|
|
81 10F-1 0.00000 0.01999 0.07508 0.00000 0.02076
|
|
82 10F+2 0.00000 -0.01834 0.01168 0.00000 0.03278
|
|
83 10F-2 0.01872 0.00000 0.00000 -0.02828 0.00000
|
|
84 10F+3 -0.00115 0.00000 0.00000 -0.04145 0.00000
|
|
85 10F-3 0.00000 0.03008 0.04821 0.00000 -0.02974
|
|
86 3 H 1S 0.00000 -0.00395 0.01101 0.00000 -0.03461
|
|
87 2S 0.00000 0.04408 -0.26027 0.00000 0.67197
|
|
88 3S 0.00000 -2.23856 -0.73962 0.00000 7.51848
|
|
89 4S 0.00000 -0.30375 0.17311 0.00000 1.31179
|
|
90 5PX -0.02098 0.00000 0.00000 0.10091 0.00000
|
|
91 5PY 0.00000 -0.04498 0.00957 0.00000 0.01451
|
|
92 5PZ 0.00000 0.05906 -0.00350 0.00000 0.00141
|
|
93 6PX 0.16137 0.00000 0.00000 -0.85347 0.00000
|
|
94 6PY 0.00000 0.50222 -0.27005 0.00000 -0.09715
|
|
95 6PZ 0.00000 -0.39440 0.02671 0.00000 0.02675
|
|
96 7PX 0.01621 0.00000 0.00000 1.38947 0.00000
|
|
97 7PY 0.00000 -1.64641 0.60215 0.00000 3.05202
|
|
98 7PZ 0.00000 -0.20682 -1.62273 0.00000 2.53045
|
|
99 8D 0 0.00000 -0.07040 0.00272 0.00000 -0.02768
|
|
100 8D+1 0.07879 0.00000 0.00000 -0.04277 0.00000
|
|
101 8D-1 0.00000 0.04605 0.03758 0.00000 -0.01746
|
|
102 8D+2 0.00000 0.00796 0.07638 0.00000 0.05388
|
|
103 8D-2 -0.06491 0.00000 0.00000 -0.06585 0.00000
|
|
104 9D 0 0.00000 0.66755 -0.34239 0.00000 0.32372
|
|
105 9D+1 -0.57368 0.00000 0.00000 0.46879 0.00000
|
|
106 9D-1 0.00000 -0.48440 -0.58774 0.00000 0.57863
|
|
107 9D+2 0.00000 0.03233 -0.77154 0.00000 -0.71723
|
|
108 9D-2 0.62814 0.00000 0.00000 0.70890 0.00000
|
|
109 10F 0 0.00000 0.02618 -0.00501 0.00000 -0.01053
|
|
110 10F+1 0.00204 0.00000 0.00000 0.01049 0.00000
|
|
111 10F-1 0.00000 0.01999 -0.07508 0.00000 0.02076
|
|
112 10F+2 0.00000 0.01834 0.01168 0.00000 -0.03278
|
|
113 10F-2 0.01872 0.00000 0.00000 0.02828 0.00000
|
|
114 10F+3 0.00115 0.00000 0.00000 -0.04145 0.00000
|
|
115 10F-3 0.00000 0.03008 -0.04821 0.00000 -0.02974
|
|
46 47 48 49 50
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.65061 2.66302 2.74909 2.82742 2.95253
|
|
1 1 C 1S 0.06376 0.00000 0.00000 0.02258 0.00000
|
|
2 2S -0.17924 0.00000 0.00000 -0.08453 0.00000
|
|
3 3S -2.24131 0.00000 0.00000 -1.07451 0.00000
|
|
4 4S 12.10130 0.00000 0.00000 5.17468 0.00000
|
|
5 5S 4.85364 0.00000 0.00000 2.53161 0.00000
|
|
6 6PX 0.00000 0.00000 -0.01741 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.03728
|
|
8 6PZ 0.12203 0.00000 0.00000 0.02785 0.00000
|
|
9 7PX 0.00000 0.00000 -0.07258 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.49979
|
|
11 7PZ -0.20647 0.00000 0.00000 -0.18086 0.00000
|
|
12 8PX 0.00000 0.00000 -0.22633 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.37361
|
|
14 8PZ -5.28249 0.00000 0.00000 -3.33731 0.00000
|
|
15 9PX 0.00000 0.00000 0.03447 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.68379
|
|
17 9PZ -1.09055 0.00000 0.00000 -0.78358 0.00000
|
|
18 10D 0 0.03305 0.00000 0.00000 -0.05681 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00648 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.02641
|
|
21 10D+2 0.02884 0.00000 0.00000 -0.02496 0.00000
|
|
22 10D-2 0.00000 0.04999 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.06926 0.00000 0.00000 0.54416 0.00000
|
|
24 11D+1 0.00000 0.00000 0.01111 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.08602
|
|
26 11D+2 -0.91790 0.00000 0.00000 0.06163 0.00000
|
|
27 11D-2 0.00000 -0.33933 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.07767 0.00000 0.00000 0.52122 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.27795 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.51641
|
|
31 12D+2 -1.70848 0.00000 0.00000 -0.40399 0.00000
|
|
32 12D-2 0.00000 -0.50822 0.00000 0.00000 0.00000
|
|
33 13F 0 0.05520 0.00000 0.00000 -0.06284 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.07488 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.04358
|
|
36 13F+2 0.04617 0.00000 0.00000 -0.00632 0.00000
|
|
37 13F-2 0.00000 0.08525 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.04422 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.06095
|
|
40 14F 0 0.16948 0.00000 0.00000 0.60692 0.00000
|
|
41 14F+1 0.00000 0.00000 0.97536 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.66316
|
|
43 14F+2 0.82005 0.00000 0.00000 0.49978 0.00000
|
|
44 14F-2 0.00000 -0.13051 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.78951 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.67372
|
|
47 15G 0 -0.00941 0.00000 0.00000 -0.02015 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.00861 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.01969
|
|
50 15G+2 0.01752 0.00000 0.00000 -0.08046 0.00000
|
|
51 15G-2 0.00000 -0.07324 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.05814 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.03367
|
|
54 15G+4 0.02940 0.00000 0.00000 -0.03362 0.00000
|
|
55 15G-4 0.00000 0.07243 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.04165 0.00000 0.00000 0.03503 -0.00593
|
|
57 2S -0.49617 0.00000 0.00000 -0.51004 -0.01793
|
|
58 3S -7.03773 0.00000 0.00000 -3.02670 0.90645
|
|
59 4S -1.13643 0.00000 0.00000 -0.61996 0.47494
|
|
60 5PX 0.00000 0.09932 -0.00917 0.00000 0.00000
|
|
61 5PY -0.01708 0.00000 0.00000 0.05139 0.06901
|
|
62 5PZ -0.00708 0.00000 0.00000 0.04045 0.09086
|
|
63 6PX 0.00000 -0.81243 0.07698 0.00000 0.00000
|
|
64 6PY 0.15920 0.00000 0.00000 -0.34274 -0.46887
|
|
65 6PZ 0.12483 0.00000 0.00000 -0.42821 -0.82016
|
|
66 7PX 0.00000 1.09737 0.06939 0.00000 0.00000
|
|
67 7PY 2.55743 0.00000 0.00000 1.79040 -0.16692
|
|
68 7PZ -2.96855 0.00000 0.00000 -0.36435 0.84243
|
|
69 8D 0 0.05242 0.00000 0.00000 -0.07873 -0.01514
|
|
70 8D+1 0.00000 -0.04775 -0.08817 0.00000 0.00000
|
|
71 8D-1 -0.04295 0.00000 0.00000 -0.02841 0.08571
|
|
72 8D+2 -0.03708 0.00000 0.00000 -0.01128 -0.04002
|
|
73 8D-2 0.00000 0.06553 -0.05857 0.00000 0.00000
|
|
74 9D 0 -0.63021 0.00000 0.00000 0.79396 -0.05920
|
|
75 9D+1 0.00000 0.50892 0.88819 0.00000 0.00000
|
|
76 9D-1 0.85686 0.00000 0.00000 0.44372 -0.79449
|
|
77 9D+2 0.53634 0.00000 0.00000 0.30751 0.27693
|
|
78 9D-2 0.00000 -0.66416 0.44855 0.00000 0.00000
|
|
79 10F 0 0.00300 0.00000 0.00000 0.02320 -0.01242
|
|
80 10F+1 0.00000 0.01039 0.01526 0.00000 0.00000
|
|
81 10F-1 0.05721 0.00000 0.00000 -0.01406 0.01334
|
|
82 10F+2 0.04753 0.00000 0.00000 0.01737 -0.00438
|
|
83 10F-2 0.00000 -0.03943 -0.02560 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.01140 0.01372 0.00000 0.00000
|
|
85 10F-3 -0.00488 0.00000 0.00000 -0.00384 0.01229
|
|
86 3 H 1S 0.04165 0.00000 0.00000 0.03503 0.00593
|
|
87 2S -0.49617 0.00000 0.00000 -0.51004 0.01793
|
|
88 3S -7.03773 0.00000 0.00000 -3.02670 -0.90645
|
|
89 4S -1.13643 0.00000 0.00000 -0.61996 -0.47494
|
|
90 5PX 0.00000 -0.09932 -0.00917 0.00000 0.00000
|
|
91 5PY 0.01708 0.00000 0.00000 -0.05139 0.06901
|
|
92 5PZ -0.00708 0.00000 0.00000 0.04045 -0.09086
|
|
93 6PX 0.00000 0.81243 0.07698 0.00000 0.00000
|
|
94 6PY -0.15920 0.00000 0.00000 0.34274 -0.46887
|
|
95 6PZ 0.12483 0.00000 0.00000 -0.42821 0.82016
|
|
96 7PX 0.00000 -1.09737 0.06939 0.00000 0.00000
|
|
97 7PY -2.55743 0.00000 0.00000 -1.79040 -0.16692
|
|
98 7PZ -2.96855 0.00000 0.00000 -0.36435 -0.84243
|
|
99 8D 0 0.05242 0.00000 0.00000 -0.07873 0.01514
|
|
100 8D+1 0.00000 0.04775 -0.08817 0.00000 0.00000
|
|
101 8D-1 0.04295 0.00000 0.00000 0.02841 0.08571
|
|
102 8D+2 -0.03708 0.00000 0.00000 -0.01128 0.04002
|
|
103 8D-2 0.00000 0.06553 0.05857 0.00000 0.00000
|
|
104 9D 0 -0.63021 0.00000 0.00000 0.79396 0.05920
|
|
105 9D+1 0.00000 -0.50892 0.88819 0.00000 0.00000
|
|
106 9D-1 -0.85686 0.00000 0.00000 -0.44372 -0.79449
|
|
107 9D+2 0.53634 0.00000 0.00000 0.30751 -0.27693
|
|
108 9D-2 0.00000 -0.66416 -0.44855 0.00000 0.00000
|
|
109 10F 0 0.00300 0.00000 0.00000 0.02320 0.01242
|
|
110 10F+1 0.00000 -0.01039 0.01526 0.00000 0.00000
|
|
111 10F-1 -0.05721 0.00000 0.00000 0.01406 0.01334
|
|
112 10F+2 0.04753 0.00000 0.00000 0.01737 0.00438
|
|
113 10F-2 0.00000 -0.03943 0.02560 0.00000 0.00000
|
|
114 10F+3 0.00000 0.01140 0.01372 0.00000 0.00000
|
|
115 10F-3 0.00488 0.00000 0.00000 0.00384 0.01229
|
|
51 52 53 54 55
|
|
(B2)--V (B1)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.31193 3.41250 3.45244 3.47020 3.50016
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03352 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.33992 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -4.73035 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 12.12761 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 3.33165 0.00000
|
|
6 6PX 0.00000 0.13006 0.00000 0.00000 0.00000
|
|
7 6PY 0.07338 0.00000 -0.01708 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.07591 0.00000
|
|
9 7PX 0.00000 -0.00512 0.00000 0.00000 0.00000
|
|
10 7PY -0.71768 0.00000 -1.63147 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.59566 0.00000
|
|
12 8PX 0.00000 2.85822 0.00000 0.00000 0.00000
|
|
13 8PY 3.46890 0.00000 -2.15658 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -7.31539 0.00000
|
|
15 9PX 0.00000 -0.06901 0.00000 0.00000 0.00000
|
|
16 9PY 0.16995 0.00000 -0.21144 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.84196 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.03063 0.00000
|
|
19 10D+1 0.00000 0.08101 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.00403 0.00000 0.00131 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.08646 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.08616
|
|
23 11D 0 0.00000 0.00000 0.00000 0.68330 0.00000
|
|
24 11D+1 0.00000 -1.64200 0.00000 0.00000 0.00000
|
|
25 11D-1 0.12651 0.00000 -0.01761 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -1.61854 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.93731
|
|
28 12D 0 0.00000 0.00000 0.00000 0.81752 0.00000
|
|
29 12D+1 0.00000 -0.84350 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.71800 0.00000 -0.48781 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -1.61461 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.92599
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00614 0.00000
|
|
34 13F+1 0.00000 -0.00599 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01581 0.00000 -0.12211 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00090 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.03905
|
|
38 13F+3 0.00000 0.02371 0.00000 0.00000 0.00000
|
|
39 13F-3 0.03247 0.00000 0.04555 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.49373 0.00000
|
|
41 14F+1 0.00000 0.68855 0.00000 0.00000 0.00000
|
|
42 14F-1 -1.14126 0.00000 1.58716 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 1.87590 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.69143
|
|
45 14F+3 0.00000 -1.14190 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.00886 0.00000 0.16636 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.14337 0.00000
|
|
48 15G+1 0.00000 0.02886 0.00000 0.00000 0.00000
|
|
49 15G-1 0.26793 0.00000 -0.09854 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.17279 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.10043
|
|
52 15G+3 0.00000 0.16146 0.00000 0.00000 0.00000
|
|
53 15G-3 0.10539 0.00000 -0.04219 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.03413 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.04374
|
|
56 2 H 1S 0.00117 0.00000 0.03056 0.00959 0.00000
|
|
57 2S -0.57109 0.00000 -1.40400 -2.39059 0.00000
|
|
58 3S -0.77168 0.00000 3.68569 -5.86432 0.00000
|
|
59 4S 0.11350 0.00000 0.18575 -0.31054 0.00000
|
|
60 5PX 0.00000 0.12472 0.00000 0.00000 0.13149
|
|
61 5PY 0.04282 0.00000 -0.01614 -0.10960 0.00000
|
|
62 5PZ 0.07178 0.00000 -0.09753 0.08057 0.00000
|
|
63 6PX 0.00000 -1.08297 0.00000 0.00000 -1.18321
|
|
64 6PY -0.39919 0.00000 0.35412 1.47006 0.00000
|
|
65 6PZ -0.76718 0.00000 0.76353 -1.13233 0.00000
|
|
66 7PX 0.00000 -1.18636 0.00000 0.00000 -1.08483
|
|
67 7PY -1.07832 0.00000 -1.76204 1.35365 0.00000
|
|
68 7PZ -0.86800 0.00000 1.81840 -0.64377 0.00000
|
|
69 8D 0 0.06790 0.00000 -0.04229 -0.02580 0.00000
|
|
70 8D+1 0.00000 0.05019 0.00000 0.00000 0.06946
|
|
71 8D-1 0.02193 0.00000 0.07205 0.11844 0.00000
|
|
72 8D+2 0.07420 0.00000 0.06725 0.03641 0.00000
|
|
73 8D-2 0.00000 -0.08779 0.00000 0.00000 -0.06418
|
|
74 9D 0 -1.35250 0.00000 0.85529 0.17418 0.00000
|
|
75 9D+1 0.00000 -0.89106 0.00000 0.00000 -1.04031
|
|
76 9D-1 -0.09313 0.00000 -1.09473 -0.29265 0.00000
|
|
77 9D+2 -1.10192 0.00000 -0.64551 0.08565 0.00000
|
|
78 9D-2 0.00000 1.27391 0.00000 0.00000 1.13270
|
|
79 10F 0 -0.06935 0.00000 -0.00742 0.03458 0.00000
|
|
80 10F+1 0.00000 -0.03202 0.00000 0.00000 -0.00889
|
|
81 10F-1 0.05864 0.00000 -0.06405 0.02431 0.00000
|
|
82 10F+2 -0.05362 0.00000 -0.03854 0.03510 0.00000
|
|
83 10F-2 0.00000 0.06233 0.00000 0.00000 0.04353
|
|
84 10F+3 0.00000 0.03246 0.00000 0.00000 0.05216
|
|
85 10F-3 0.00853 0.00000 0.00279 -0.00750 0.00000
|
|
86 3 H 1S -0.00117 0.00000 -0.03056 0.00959 0.00000
|
|
87 2S 0.57109 0.00000 1.40400 -2.39059 0.00000
|
|
88 3S 0.77168 0.00000 -3.68569 -5.86432 0.00000
|
|
89 4S -0.11350 0.00000 -0.18575 -0.31054 0.00000
|
|
90 5PX 0.00000 0.12472 0.00000 0.00000 -0.13149
|
|
91 5PY 0.04282 0.00000 -0.01614 0.10960 0.00000
|
|
92 5PZ -0.07178 0.00000 0.09753 0.08057 0.00000
|
|
93 6PX 0.00000 -1.08297 0.00000 0.00000 1.18321
|
|
94 6PY -0.39919 0.00000 0.35412 -1.47006 0.00000
|
|
95 6PZ 0.76718 0.00000 -0.76353 -1.13233 0.00000
|
|
96 7PX 0.00000 -1.18636 0.00000 0.00000 1.08483
|
|
97 7PY -1.07832 0.00000 -1.76204 -1.35365 0.00000
|
|
98 7PZ 0.86800 0.00000 -1.81840 -0.64377 0.00000
|
|
99 8D 0 -0.06790 0.00000 0.04229 -0.02580 0.00000
|
|
100 8D+1 0.00000 0.05019 0.00000 0.00000 -0.06946
|
|
101 8D-1 0.02193 0.00000 0.07205 -0.11844 0.00000
|
|
102 8D+2 -0.07420 0.00000 -0.06725 0.03641 0.00000
|
|
103 8D-2 0.00000 0.08779 0.00000 0.00000 -0.06418
|
|
104 9D 0 1.35250 0.00000 -0.85529 0.17418 0.00000
|
|
105 9D+1 0.00000 -0.89106 0.00000 0.00000 1.04031
|
|
106 9D-1 -0.09313 0.00000 -1.09473 0.29265 0.00000
|
|
107 9D+2 1.10192 0.00000 0.64551 0.08565 0.00000
|
|
108 9D-2 0.00000 -1.27391 0.00000 0.00000 1.13270
|
|
109 10F 0 0.06935 0.00000 0.00742 0.03458 0.00000
|
|
110 10F+1 0.00000 -0.03202 0.00000 0.00000 0.00889
|
|
111 10F-1 0.05864 0.00000 -0.06405 -0.02431 0.00000
|
|
112 10F+2 0.05362 0.00000 0.03854 0.03510 0.00000
|
|
113 10F-2 0.00000 -0.06233 0.00000 0.00000 0.04353
|
|
114 10F+3 0.00000 0.03246 0.00000 0.00000 -0.05216
|
|
115 10F-3 0.00853 0.00000 0.00279 0.00750 0.00000
|
|
56 57 58 59 60
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 3.67047 3.82830 3.89964 5.07745 5.13389
|
|
1 1 C 1S -0.02909 -0.04494 0.00000 0.00000 -0.00215
|
|
2 2S 0.18272 0.20304 0.00000 0.00000 -0.02457
|
|
3 3S -0.06499 -0.76918 0.00000 0.00000 -0.37663
|
|
4 4S 8.07755 11.79612 0.00000 0.00000 1.03058
|
|
5 5S 3.00798 3.42092 0.00000 0.00000 0.01199
|
|
6 6PX 0.00000 0.00000 0.00000 -0.00130 0.00000
|
|
7 6PY 0.00000 0.00000 0.16646 0.00000 0.00000
|
|
8 6PZ -0.12595 -0.10964 0.00000 0.00000 -0.11630
|
|
9 7PX 0.00000 0.00000 0.00000 0.00463 0.00000
|
|
10 7PY 0.00000 0.00000 0.90570 0.00000 0.00000
|
|
11 7PZ -0.76976 -1.05075 0.00000 0.00000 0.11101
|
|
12 8PX 0.00000 0.00000 0.00000 -0.06748 0.00000
|
|
13 8PY 0.00000 0.00000 11.58082 0.00000 0.00000
|
|
14 8PZ -5.48682 -4.25611 0.00000 0.00000 -0.10368
|
|
15 9PX 0.00000 0.00000 0.00000 -0.02080 0.00000
|
|
16 9PY 0.00000 0.00000 1.23831 0.00000 0.00000
|
|
17 9PZ -0.77738 -0.83655 0.00000 0.00000 0.07213
|
|
18 10D 0 -0.05312 -0.00819 0.00000 0.00000 -0.17101
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01965 0.00000
|
|
20 10D-1 0.00000 0.00000 0.18821 0.00000 0.00000
|
|
21 10D+2 0.04773 0.11527 0.00000 0.00000 -0.12958
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.66218 -0.91932 0.00000 0.00000 -0.12206
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02505 0.00000
|
|
25 11D-1 0.00000 0.00000 -4.10531 0.00000 0.00000
|
|
26 11D+2 0.01095 -2.22763 0.00000 0.00000 -0.25794
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.19052 -0.55318 0.00000 0.00000 -0.44676
|
|
29 12D+1 0.00000 0.00000 0.00000 0.11969 0.00000
|
|
30 12D-1 0.00000 0.00000 -3.57398 0.00000 0.00000
|
|
31 12D+2 -0.19037 -1.44716 0.00000 0.00000 -0.32886
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.05156 0.01632 0.00000 0.00000 0.13963
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.14799 0.00000
|
|
35 13F-1 0.00000 0.00000 0.07296 0.00000 0.00000
|
|
36 13F+2 0.08569 0.08290 0.00000 0.00000 -0.03245
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.07829 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.05703 0.00000 0.00000
|
|
40 14F 0 -0.96810 1.18351 0.00000 0.00000 0.32718
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00845 0.00000
|
|
42 14F-1 0.00000 0.00000 1.40582 0.00000 0.00000
|
|
43 14F+2 -0.11826 0.92052 0.00000 0.00000 0.31713
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.03114 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.62161 0.00000 0.00000
|
|
47 15G 0 -0.07334 -0.03413 0.00000 0.00000 -0.66882
|
|
48 15G+1 0.00000 0.00000 0.00000 0.81372 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00223 0.00000 0.00000
|
|
50 15G+2 -0.05980 -0.13313 0.00000 0.00000 0.40270
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.06387 0.00000
|
|
53 15G-3 0.00000 0.00000 0.14488 0.00000 0.00000
|
|
54 15G+4 0.03761 0.02962 0.00000 0.00000 0.19174
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.04471 -0.03075 -0.04225 0.00000 0.02737
|
|
57 2S 0.15632 -0.86214 -1.78795 0.00000 -0.35685
|
|
58 3S -5.56179 -6.91756 -11.19235 0.00000 -0.26566
|
|
59 4S -0.44282 -0.51224 -0.19217 0.00000 0.00792
|
|
60 5PX 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
61 5PY -0.16897 -0.04921 -0.20946 0.00000 -0.00301
|
|
62 5PZ -0.01763 0.16813 0.15099 0.00000 0.03986
|
|
63 6PX 0.00000 0.00000 0.00000 -0.00590 0.00000
|
|
64 6PY 1.42483 0.75110 2.24896 0.00000 -0.07277
|
|
65 6PZ 0.09922 -1.77327 -1.58240 0.00000 -0.33909
|
|
66 7PX 0.00000 0.00000 0.00000 0.06437 0.00000
|
|
67 7PY 2.46610 1.88601 3.32096 0.00000 -0.10709
|
|
68 7PZ -0.89659 -2.49398 -2.64237 0.00000 -0.28689
|
|
69 8D 0 -0.05690 0.06010 -0.01309 0.00000 0.02218
|
|
70 8D+1 0.00000 0.00000 0.00000 0.03388 0.00000
|
|
71 8D-1 -0.02753 -0.05301 0.01351 0.00000 -0.02075
|
|
72 8D+2 -0.07841 0.02273 0.01657 0.00000 0.05091
|
|
73 8D-2 0.00000 0.00000 0.00000 0.02020 0.00000
|
|
74 9D 0 0.70346 -0.88390 0.07722 0.00000 -0.17603
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.12036 0.00000
|
|
76 9D-1 0.69219 1.40579 1.19417 0.00000 0.13403
|
|
77 9D+2 1.15507 0.14675 0.78623 0.00000 -0.21284
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.12654 0.00000
|
|
79 10F 0 0.02481 0.00741 0.02588 0.00000 0.00152
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00516 0.00000
|
|
81 10F-1 -0.00247 0.03834 0.03947 0.00000 -0.00625
|
|
82 10F+2 -0.00334 0.05502 0.08576 0.00000 -0.15729
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.16051 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.21367 0.00000
|
|
85 10F-3 -0.05589 0.02658 -0.05418 0.00000 -0.21041
|
|
86 3 H 1S -0.04471 -0.03075 0.04225 0.00000 0.02737
|
|
87 2S 0.15632 -0.86214 1.78795 0.00000 -0.35685
|
|
88 3S -5.56179 -6.91756 11.19235 0.00000 -0.26566
|
|
89 4S -0.44282 -0.51224 0.19217 0.00000 0.00792
|
|
90 5PX 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
91 5PY 0.16897 0.04921 -0.20946 0.00000 0.00301
|
|
92 5PZ -0.01763 0.16813 -0.15099 0.00000 0.03986
|
|
93 6PX 0.00000 0.00000 0.00000 -0.00590 0.00000
|
|
94 6PY -1.42483 -0.75110 2.24896 0.00000 0.07277
|
|
95 6PZ 0.09922 -1.77327 1.58240 0.00000 -0.33909
|
|
96 7PX 0.00000 0.00000 0.00000 0.06437 0.00000
|
|
97 7PY -2.46610 -1.88601 3.32096 0.00000 0.10709
|
|
98 7PZ -0.89659 -2.49398 2.64237 0.00000 -0.28689
|
|
99 8D 0 -0.05690 0.06010 0.01309 0.00000 0.02218
|
|
100 8D+1 0.00000 0.00000 0.00000 0.03388 0.00000
|
|
101 8D-1 0.02753 0.05301 0.01351 0.00000 0.02075
|
|
102 8D+2 -0.07841 0.02273 -0.01657 0.00000 0.05091
|
|
103 8D-2 0.00000 0.00000 0.00000 -0.02020 0.00000
|
|
104 9D 0 0.70346 -0.88390 -0.07722 0.00000 -0.17603
|
|
105 9D+1 0.00000 0.00000 0.00000 -0.12036 0.00000
|
|
106 9D-1 -0.69219 -1.40579 1.19417 0.00000 -0.13403
|
|
107 9D+2 1.15507 0.14675 -0.78623 0.00000 -0.21284
|
|
108 9D-2 0.00000 0.00000 0.00000 0.12654 0.00000
|
|
109 10F 0 0.02481 0.00741 -0.02588 0.00000 0.00152
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00516 0.00000
|
|
111 10F-1 0.00247 -0.03834 0.03947 0.00000 0.00625
|
|
112 10F+2 -0.00334 0.05502 -0.08576 0.00000 -0.15729
|
|
113 10F-2 0.00000 0.00000 0.00000 0.16051 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.21367 0.00000
|
|
115 10F-3 0.05589 -0.02658 -0.05418 0.00000 0.21041
|
|
61 62 63 64 65
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 5.24018 5.30492 5.32802 5.49185 5.57404
|
|
1 1 C 1S 0.00000 0.00217 0.00000 0.00000 -0.02035
|
|
2 2S 0.00000 -0.04647 0.00000 0.00000 0.13004
|
|
3 3S 0.00000 -0.61203 0.00000 0.00000 1.69241
|
|
4 4S 0.00000 1.02268 0.00000 0.00000 -3.53901
|
|
5 5S 0.00000 0.16570 0.00000 0.00000 -1.59486
|
|
6 6PX 0.00000 0.00000 0.00000 1.10090 0.00000
|
|
7 6PY 0.00000 0.00000 0.40467 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.13586 0.00000 0.00000 0.75049
|
|
9 7PX 0.00000 0.00000 0.00000 -1.19312 0.00000
|
|
10 7PY 0.00000 0.00000 -0.83881 0.00000 0.00000
|
|
11 7PZ 0.00000 0.26328 0.00000 0.00000 -1.31974
|
|
12 8PX 0.00000 0.00000 0.00000 1.79480 0.00000
|
|
13 8PY 0.00000 0.00000 2.83720 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.30623 0.00000 0.00000 3.86489
|
|
15 9PX 0.00000 0.00000 0.00000 -0.24246 0.00000
|
|
16 9PY 0.00000 0.00000 0.25309 0.00000 0.00000
|
|
17 9PZ 0.00000 0.04805 0.00000 0.00000 0.29549
|
|
18 10D 0 0.00000 -0.07337 0.00000 0.00000 -0.11719
|
|
19 10D+1 0.00000 0.00000 0.00000 0.11507 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.22736 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.18126 0.00000 0.00000 0.24180
|
|
22 10D-2 -0.05654 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.21358 0.00000 0.00000 -0.70358
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.67953 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.39205 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.18439 0.00000 0.00000 -0.21114
|
|
27 11D-2 -0.07315 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.31912 0.00000 0.00000 -1.04007
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.31904 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.16976 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.57735 0.00000 0.00000 0.35510
|
|
32 12D-2 -0.27099 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.11373 0.00000 0.00000 -0.04568
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.03394 0.00000
|
|
35 13F-1 0.00000 0.00000 0.06654 0.00000 0.00000
|
|
36 13F+2 0.00000 0.06456 0.00000 0.00000 -0.17841
|
|
37 13F-2 -0.03128 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.02904 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.17045 0.00000 0.00000
|
|
40 14F 0 0.00000 0.39711 0.00000 0.00000 0.33862
|
|
41 14F+1 0.00000 0.00000 0.00000 0.25234 0.00000
|
|
42 14F-1 0.00000 0.00000 0.30052 0.00000 0.00000
|
|
43 14F+2 0.00000 0.41259 0.00000 0.00000 -0.39287
|
|
44 14F-2 0.22797 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.52435 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.27951 0.00000 0.00000
|
|
47 15G 0 0.00000 0.15114 0.00000 0.00000 0.28963
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00990 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.12743 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.09751 0.00000 0.00000 0.82675
|
|
51 15G-2 0.44546 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.71405 0.00000
|
|
53 15G-3 0.00000 0.00000 0.82719 0.00000 0.00000
|
|
54 15G+4 0.00000 0.86084 0.00000 0.00000 0.05811
|
|
55 15G-4 0.72182 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.04738 0.13349 0.00000 -0.18215
|
|
57 2S 0.00000 -0.58320 -0.94257 0.00000 1.03822
|
|
58 3S 0.00000 -0.22483 -1.59139 0.00000 1.74035
|
|
59 4S 0.00000 -0.00907 -0.13219 0.00000 0.27176
|
|
60 5PX -0.00934 0.00000 0.00000 0.06866 0.00000
|
|
61 5PY 0.00000 0.01199 -0.05350 0.00000 0.06937
|
|
62 5PZ 0.00000 0.04705 0.04174 0.00000 0.00015
|
|
63 6PX 0.12477 0.00000 0.00000 -0.53298 0.00000
|
|
64 6PY 0.00000 -0.02312 0.27604 0.00000 -0.57472
|
|
65 6PZ 0.00000 -0.33957 -0.26599 0.00000 -0.12006
|
|
66 7PX 0.16646 0.00000 0.00000 -0.44852 0.00000
|
|
67 7PY 0.00000 -0.23560 0.21947 0.00000 -0.83912
|
|
68 7PZ 0.00000 -0.21555 -0.32321 0.00000 -0.28236
|
|
69 8D 0 0.00000 0.04228 0.00003 0.00000 0.01668
|
|
70 8D+1 -0.04205 0.00000 0.00000 -0.02026 0.00000
|
|
71 8D-1 0.00000 0.03704 0.04802 0.00000 -0.05004
|
|
72 8D+2 0.00000 -0.01341 -0.02867 0.00000 -0.05331
|
|
73 8D-2 -0.03193 0.00000 0.00000 0.03918 0.00000
|
|
74 9D 0 0.00000 -0.28665 -0.09372 0.00000 -0.46172
|
|
75 9D+1 0.25732 0.00000 0.00000 -0.29857 0.00000
|
|
76 9D-1 0.00000 -0.09039 -0.07167 0.00000 0.24639
|
|
77 9D+2 0.00000 -0.03750 0.01674 0.00000 -0.16758
|
|
78 9D-2 0.05997 0.00000 0.00000 0.33431 0.00000
|
|
79 10F 0 0.00000 0.16434 -0.00013 0.00000 0.02151
|
|
80 10F+1 -0.23807 0.00000 0.00000 -0.09307 0.00000
|
|
81 10F-1 0.00000 0.04501 -0.00681 0.00000 0.24602
|
|
82 10F+2 0.00000 -0.11712 -0.11717 0.00000 0.01056
|
|
83 10F-2 -0.08901 0.00000 0.00000 0.26794 0.00000
|
|
84 10F+3 -0.01848 0.00000 0.00000 0.21331 0.00000
|
|
85 10F-3 0.00000 0.08431 0.19612 0.00000 0.05485
|
|
86 3 H 1S 0.00000 0.04738 -0.13349 0.00000 -0.18215
|
|
87 2S 0.00000 -0.58320 0.94257 0.00000 1.03822
|
|
88 3S 0.00000 -0.22483 1.59139 0.00000 1.74035
|
|
89 4S 0.00000 -0.00907 0.13219 0.00000 0.27176
|
|
90 5PX 0.00934 0.00000 0.00000 0.06866 0.00000
|
|
91 5PY 0.00000 -0.01199 -0.05350 0.00000 -0.06937
|
|
92 5PZ 0.00000 0.04705 -0.04174 0.00000 0.00015
|
|
93 6PX -0.12477 0.00000 0.00000 -0.53298 0.00000
|
|
94 6PY 0.00000 0.02312 0.27604 0.00000 0.57472
|
|
95 6PZ 0.00000 -0.33957 0.26599 0.00000 -0.12006
|
|
96 7PX -0.16646 0.00000 0.00000 -0.44852 0.00000
|
|
97 7PY 0.00000 0.23560 0.21947 0.00000 0.83912
|
|
98 7PZ 0.00000 -0.21555 0.32321 0.00000 -0.28236
|
|
99 8D 0 0.00000 0.04228 -0.00003 0.00000 0.01668
|
|
100 8D+1 0.04205 0.00000 0.00000 -0.02026 0.00000
|
|
101 8D-1 0.00000 -0.03704 0.04802 0.00000 0.05004
|
|
102 8D+2 0.00000 -0.01341 0.02867 0.00000 -0.05331
|
|
103 8D-2 -0.03193 0.00000 0.00000 -0.03918 0.00000
|
|
104 9D 0 0.00000 -0.28665 0.09372 0.00000 -0.46172
|
|
105 9D+1 -0.25732 0.00000 0.00000 -0.29857 0.00000
|
|
106 9D-1 0.00000 0.09039 -0.07167 0.00000 -0.24639
|
|
107 9D+2 0.00000 -0.03750 -0.01674 0.00000 -0.16758
|
|
108 9D-2 0.05997 0.00000 0.00000 -0.33431 0.00000
|
|
109 10F 0 0.00000 0.16434 0.00013 0.00000 0.02151
|
|
110 10F+1 0.23807 0.00000 0.00000 -0.09307 0.00000
|
|
111 10F-1 0.00000 -0.04501 -0.00681 0.00000 -0.24602
|
|
112 10F+2 0.00000 -0.11712 0.11717 0.00000 0.01056
|
|
113 10F-2 -0.08901 0.00000 0.00000 -0.26794 0.00000
|
|
114 10F+3 0.01848 0.00000 0.00000 0.21331 0.00000
|
|
115 10F-3 0.00000 -0.08431 0.19612 0.00000 -0.05485
|
|
66 67 68 69 70
|
|
(A2)--V (B2)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 5.64803 5.74440 5.76438 5.97881 6.03947
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01076
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04616
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.67942
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.90374
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.51117
|
|
6 6PX 0.00000 0.00000 -0.12812 0.00000 0.00000
|
|
7 6PY 0.00000 0.42118 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.63536
|
|
9 7PX 0.00000 0.00000 0.05147 0.00000 0.00000
|
|
10 7PY 0.00000 -0.60961 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.64934
|
|
12 8PX 0.00000 0.00000 0.54230 0.00000 0.00000
|
|
13 8PY 0.00000 1.58874 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.21830
|
|
15 9PX 0.00000 0.00000 -0.03475 0.00000 0.00000
|
|
16 9PY 0.00000 0.15324 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.23285
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.59245
|
|
19 10D+1 0.00000 0.00000 -0.63431 0.00000 0.00000
|
|
20 10D-1 0.00000 0.03844 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.42717
|
|
22 10D-2 0.59752 0.00000 0.00000 -0.00766 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.85053
|
|
24 11D+1 0.00000 0.00000 0.23551 0.00000 0.00000
|
|
25 11D-1 0.00000 0.43971 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.25277
|
|
27 11D-2 -0.17626 0.00000 0.00000 -0.99172 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.04858
|
|
29 12D+1 0.00000 0.00000 -0.41278 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.14946 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.57407
|
|
32 12D-2 0.43144 0.00000 0.00000 -0.69511 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.22745
|
|
34 13F+1 0.00000 0.00000 -0.01156 0.00000 0.00000
|
|
35 13F-1 0.00000 0.50236 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.42534
|
|
37 13F-2 -0.32094 0.00000 0.00000 -0.71259 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.41266 0.00000 0.00000
|
|
39 13F-3 0.00000 0.25520 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.53605
|
|
41 14F+1 0.00000 0.00000 0.22518 0.00000 0.00000
|
|
42 14F-1 0.00000 -1.17806 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.68232
|
|
44 14F-2 -0.28380 0.00000 0.00000 1.39958 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.03075 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.55796 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.22481
|
|
48 15G+1 0.00000 0.00000 -0.10836 0.00000 0.00000
|
|
49 15G-1 0.00000 0.70191 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 -0.24164
|
|
51 15G-2 0.55045 0.00000 0.00000 -0.70286 0.00000
|
|
52 15G+3 0.00000 0.00000 0.63507 0.00000 0.00000
|
|
53 15G-3 0.00000 0.02949 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.20569
|
|
55 15G-4 -0.45596 0.00000 0.00000 0.53878 0.00000
|
|
56 2 H 1S 0.00000 0.09629 0.00000 0.00000 -0.03344
|
|
57 2S 0.00000 0.21101 0.00000 0.00000 -0.58292
|
|
58 3S 0.00000 -0.74610 0.00000 0.00000 -0.77462
|
|
59 4S 0.00000 -0.11434 0.00000 0.00000 -0.09062
|
|
60 5PX 0.11602 0.00000 0.10973 -0.00242 0.00000
|
|
61 5PY 0.00000 0.01442 0.00000 0.00000 -0.04606
|
|
62 5PZ 0.00000 0.00001 0.00000 0.00000 -0.05777
|
|
63 6PX -0.46133 0.00000 -0.42099 0.70546 0.00000
|
|
64 6PY 0.00000 -0.55777 0.00000 0.00000 0.14309
|
|
65 6PZ 0.00000 -0.32275 0.00000 0.00000 -0.34759
|
|
66 7PX -0.13192 0.00000 -0.13840 0.74252 0.00000
|
|
67 7PY 0.00000 -0.06873 0.00000 0.00000 -0.07674
|
|
68 7PZ 0.00000 -0.66508 0.00000 0.00000 -0.35922
|
|
69 8D 0 0.00000 -0.13254 0.00000 0.00000 -0.06952
|
|
70 8D+1 0.05805 0.00000 0.10763 0.07060 0.00000
|
|
71 8D-1 0.00000 0.01261 0.00000 0.00000 -0.01293
|
|
72 8D+2 0.00000 -0.02811 0.00000 0.00000 -0.03193
|
|
73 8D-2 -0.11628 0.00000 -0.07271 -0.06328 0.00000
|
|
74 9D 0 0.00000 -0.46572 0.00000 0.00000 -0.19795
|
|
75 9D+1 -0.16570 0.00000 -0.16060 0.41265 0.00000
|
|
76 9D-1 0.00000 -0.00605 0.00000 0.00000 0.15387
|
|
77 9D+2 0.00000 -0.25242 0.00000 0.00000 -0.12413
|
|
78 9D-2 0.25583 0.00000 0.25574 -0.55136 0.00000
|
|
79 10F 0 0.00000 -0.37413 0.00000 0.00000 -0.20592
|
|
80 10F+1 -0.01849 0.00000 0.17226 0.14827 0.00000
|
|
81 10F-1 0.00000 0.27480 0.00000 0.00000 0.13735
|
|
82 10F+2 0.00000 -0.03072 0.00000 0.00000 -0.14158
|
|
83 10F-2 -0.05939 0.00000 -0.12269 -0.27473 0.00000
|
|
84 10F+3 -0.17458 0.00000 -0.01793 -0.25885 0.00000
|
|
85 10F-3 0.00000 0.14487 0.00000 0.00000 0.04480
|
|
86 3 H 1S 0.00000 -0.09629 0.00000 0.00000 -0.03344
|
|
87 2S 0.00000 -0.21101 0.00000 0.00000 -0.58292
|
|
88 3S 0.00000 0.74610 0.00000 0.00000 -0.77462
|
|
89 4S 0.00000 0.11434 0.00000 0.00000 -0.09062
|
|
90 5PX -0.11602 0.00000 0.10973 0.00242 0.00000
|
|
91 5PY 0.00000 0.01442 0.00000 0.00000 0.04606
|
|
92 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.05777
|
|
93 6PX 0.46133 0.00000 -0.42099 -0.70546 0.00000
|
|
94 6PY 0.00000 -0.55777 0.00000 0.00000 -0.14309
|
|
95 6PZ 0.00000 0.32275 0.00000 0.00000 -0.34759
|
|
96 7PX 0.13192 0.00000 -0.13840 -0.74252 0.00000
|
|
97 7PY 0.00000 -0.06873 0.00000 0.00000 0.07674
|
|
98 7PZ 0.00000 0.66508 0.00000 0.00000 -0.35922
|
|
99 8D 0 0.00000 0.13254 0.00000 0.00000 -0.06952
|
|
100 8D+1 -0.05805 0.00000 0.10763 -0.07060 0.00000
|
|
101 8D-1 0.00000 0.01261 0.00000 0.00000 0.01293
|
|
102 8D+2 0.00000 0.02811 0.00000 0.00000 -0.03193
|
|
103 8D-2 -0.11628 0.00000 0.07271 -0.06328 0.00000
|
|
104 9D 0 0.00000 0.46572 0.00000 0.00000 -0.19795
|
|
105 9D+1 0.16570 0.00000 -0.16060 -0.41265 0.00000
|
|
106 9D-1 0.00000 -0.00605 0.00000 0.00000 -0.15387
|
|
107 9D+2 0.00000 0.25242 0.00000 0.00000 -0.12413
|
|
108 9D-2 0.25583 0.00000 -0.25574 -0.55136 0.00000
|
|
109 10F 0 0.00000 0.37413 0.00000 0.00000 -0.20592
|
|
110 10F+1 0.01849 0.00000 0.17226 -0.14827 0.00000
|
|
111 10F-1 0.00000 0.27480 0.00000 0.00000 -0.13735
|
|
112 10F+2 0.00000 0.03072 0.00000 0.00000 -0.14158
|
|
113 10F-2 -0.05939 0.00000 0.12269 -0.27473 0.00000
|
|
114 10F+3 0.17458 0.00000 -0.01793 0.25885 0.00000
|
|
115 10F-3 0.00000 0.14487 0.00000 0.00000 -0.04480
|
|
71 72 73 74 75
|
|
(B1)--V (B2)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 6.07771 6.14959 6.17431 6.19471 6.25445
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00241
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02109
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.08094
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.97419
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.97539
|
|
6 6PX 0.12254 0.00000 0.57440 0.00000 0.00000
|
|
7 6PY 0.00000 0.26147 0.00000 0.55434 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25568
|
|
9 7PX -0.18533 0.00000 -0.75560 0.00000 0.00000
|
|
10 7PY 0.00000 -0.41681 0.00000 -0.56174 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.40565
|
|
12 8PX 0.07434 0.00000 -0.60387 0.00000 0.00000
|
|
13 8PY 0.00000 0.70863 0.00000 1.12364 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.12093
|
|
15 9PX -0.05913 0.00000 -0.21170 0.00000 0.00000
|
|
16 9PY 0.00000 -0.19100 0.00000 -0.15232 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.48022
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.09304
|
|
19 10D+1 -0.15848 0.00000 0.29516 0.00000 0.00000
|
|
20 10D-1 0.00000 0.10399 0.00000 0.40203 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07686
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.57869
|
|
24 11D+1 0.27376 0.00000 0.20660 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00356 0.00000 -0.59605 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.11319
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.67324
|
|
29 12D+1 0.00983 0.00000 0.51055 0.00000 0.00000
|
|
30 12D-1 0.00000 0.05496 0.00000 -0.11066 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.01575
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.87689
|
|
34 13F+1 0.79026 0.00000 0.23716 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01246 0.00000 0.17946 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.49053
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.08867 0.00000 -0.84288 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.61210 0.00000 -0.66532 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.86055
|
|
41 14F+1 -0.53829 0.00000 -0.27775 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.35635 0.00000 0.04097 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.28437
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.26287 0.00000 0.97694 0.00000 0.00000
|
|
46 14F-3 0.00000 0.10172 0.00000 0.48197 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.11240
|
|
48 15G+1 0.03499 0.00000 -0.04395 0.00000 0.00000
|
|
49 15G-1 0.00000 0.45440 0.00000 0.10571 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.21813
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.05426 0.00000 -0.61651 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.12466 0.00000 -0.10533 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.26163
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00990 0.00000 0.07730 0.05646
|
|
57 2S 0.00000 0.03050 0.00000 -0.11195 0.07055
|
|
58 3S 0.00000 -0.06682 0.00000 -0.81329 0.91204
|
|
59 4S 0.00000 0.13018 0.00000 0.04589 0.19207
|
|
60 5PX 0.03271 0.00000 -0.00180 0.00000 0.00000
|
|
61 5PY 0.00000 -0.02183 0.00000 -0.00306 -0.06663
|
|
62 5PZ 0.00000 0.08199 0.00000 0.03934 -0.06331
|
|
63 6PX -0.05702 0.00000 0.41258 0.00000 0.00000
|
|
64 6PY 0.00000 -0.18915 0.00000 0.08827 -0.24279
|
|
65 6PZ 0.00000 -0.27785 0.00000 -0.07458 0.00282
|
|
66 7PX 0.06554 0.00000 0.54623 0.00000 0.00000
|
|
67 7PY 0.00000 -0.14164 0.00000 0.41425 -0.57216
|
|
68 7PZ 0.00000 -0.14191 0.00000 -0.18231 -0.30470
|
|
69 8D 0 0.00000 0.06629 0.00000 0.01989 -0.05347
|
|
70 8D+1 -0.02610 0.00000 0.04773 0.00000 0.00000
|
|
71 8D-1 0.00000 0.01829 0.00000 0.07462 0.02243
|
|
72 8D+2 0.00000 0.01480 0.00000 0.03696 -0.06473
|
|
73 8D-2 -0.08990 0.00000 -0.03954 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.24838 0.00000 0.10508 -0.14299
|
|
75 9D+1 -0.13001 0.00000 0.33618 0.00000 0.00000
|
|
76 9D-1 0.00000 0.04062 0.00000 0.05733 0.07765
|
|
77 9D+2 0.00000 -0.25446 0.00000 -0.03018 -0.32984
|
|
78 9D-2 -0.11294 0.00000 -0.26775 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.10042 0.00000 0.25874 0.04724
|
|
80 10F+1 -0.41284 0.00000 0.15947 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.22236 0.00000 0.28820 0.16261
|
|
82 10F+2 0.00000 0.34389 0.00000 -0.19470 -0.20740
|
|
83 10F-2 -0.26402 0.00000 -0.08310 0.00000 0.00000
|
|
84 10F+3 0.05487 0.00000 -0.12792 0.00000 0.00000
|
|
85 10F-3 0.00000 0.25911 0.00000 -0.19901 0.05619
|
|
86 3 H 1S 0.00000 -0.00990 0.00000 -0.07730 0.05646
|
|
87 2S 0.00000 -0.03050 0.00000 0.11195 0.07055
|
|
88 3S 0.00000 0.06682 0.00000 0.81329 0.91204
|
|
89 4S 0.00000 -0.13018 0.00000 -0.04589 0.19207
|
|
90 5PX 0.03271 0.00000 -0.00180 0.00000 0.00000
|
|
91 5PY 0.00000 -0.02183 0.00000 -0.00306 0.06663
|
|
92 5PZ 0.00000 -0.08199 0.00000 -0.03934 -0.06331
|
|
93 6PX -0.05702 0.00000 0.41258 0.00000 0.00000
|
|
94 6PY 0.00000 -0.18915 0.00000 0.08827 0.24279
|
|
95 6PZ 0.00000 0.27785 0.00000 0.07458 0.00282
|
|
96 7PX 0.06554 0.00000 0.54623 0.00000 0.00000
|
|
97 7PY 0.00000 -0.14164 0.00000 0.41425 0.57216
|
|
98 7PZ 0.00000 0.14191 0.00000 0.18231 -0.30470
|
|
99 8D 0 0.00000 -0.06629 0.00000 -0.01989 -0.05347
|
|
100 8D+1 -0.02610 0.00000 0.04773 0.00000 0.00000
|
|
101 8D-1 0.00000 0.01829 0.00000 0.07462 -0.02243
|
|
102 8D+2 0.00000 -0.01480 0.00000 -0.03696 -0.06473
|
|
103 8D-2 0.08990 0.00000 0.03954 0.00000 0.00000
|
|
104 9D 0 0.00000 0.24838 0.00000 -0.10508 -0.14299
|
|
105 9D+1 -0.13001 0.00000 0.33618 0.00000 0.00000
|
|
106 9D-1 0.00000 0.04062 0.00000 0.05733 -0.07765
|
|
107 9D+2 0.00000 0.25446 0.00000 0.03018 -0.32984
|
|
108 9D-2 0.11294 0.00000 0.26775 0.00000 0.00000
|
|
109 10F 0 0.00000 0.10042 0.00000 -0.25874 0.04724
|
|
110 10F+1 -0.41284 0.00000 0.15947 0.00000 0.00000
|
|
111 10F-1 0.00000 -0.22236 0.00000 0.28820 -0.16261
|
|
112 10F+2 0.00000 -0.34389 0.00000 0.19470 -0.20740
|
|
113 10F-2 0.26402 0.00000 0.08310 0.00000 0.00000
|
|
114 10F+3 0.05487 0.00000 -0.12792 0.00000 0.00000
|
|
115 10F-3 0.00000 0.25911 0.00000 -0.19901 -0.05619
|
|
76 77 78 79 80
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 6.31060 6.39811 6.41630 6.45673 6.50445
|
|
1 1 C 1S 0.00000 -0.01668 0.00000 0.00000 -0.02071
|
|
2 2S 0.00000 0.05751 0.00000 0.00000 0.02365
|
|
3 3S 0.00000 0.80646 0.00000 0.00000 0.77800
|
|
4 4S 0.00000 -0.37201 0.00000 0.00000 -0.71681
|
|
5 5S 0.00000 -0.36185 0.00000 0.00000 -0.47197
|
|
6 6PX 0.00000 0.00000 0.00000 -0.02815 0.00000
|
|
7 6PY 0.00000 0.00000 -0.12957 0.00000 0.00000
|
|
8 6PZ 0.00000 0.29088 0.00000 0.00000 0.25492
|
|
9 7PX 0.00000 0.00000 0.00000 0.04624 0.00000
|
|
10 7PY 0.00000 0.00000 0.68414 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.70655 0.00000 0.00000 -0.55023
|
|
12 8PX 0.00000 0.00000 0.00000 -0.06006 0.00000
|
|
13 8PY 0.00000 0.00000 3.43505 0.00000 0.00000
|
|
14 8PZ 0.00000 0.49910 0.00000 0.00000 0.99969
|
|
15 9PX 0.00000 0.00000 0.00000 -0.02985 0.00000
|
|
16 9PY 0.00000 0.00000 0.28104 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.06997 0.00000 0.00000 0.01048
|
|
18 10D 0 0.00000 0.28802 0.00000 0.00000 0.03766
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00632 0.00000
|
|
20 10D-1 0.00000 0.00000 0.65222 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.33229 0.00000 0.00000 -0.57545
|
|
22 10D-2 -0.02595 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.01734 0.00000 0.00000 -0.06831
|
|
24 11D+1 0.00000 0.00000 0.00000 0.03291 0.00000
|
|
25 11D-1 0.00000 0.00000 -2.01704 0.00000 0.00000
|
|
26 11D+2 0.00000 0.52610 0.00000 0.00000 0.76328
|
|
27 11D-2 0.16783 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.31025 0.00000 0.00000 -0.06652
|
|
29 12D+1 0.00000 0.00000 0.00000 0.11153 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.99526 0.00000 0.00000
|
|
31 12D+2 0.00000 0.35233 0.00000 0.00000 0.25191
|
|
32 12D-2 0.05252 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.39617 0.00000 0.00000 -0.00068
|
|
34 13F+1 0.00000 0.00000 0.00000 0.69697 0.00000
|
|
35 13F-1 0.00000 0.00000 0.04151 0.00000 0.00000
|
|
36 13F+2 0.00000 0.45943 0.00000 0.00000 0.50188
|
|
37 13F-2 0.12638 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.29185 0.00000
|
|
39 13F-3 0.00000 0.00000 0.24547 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.71417 0.00000 0.00000 -0.21097
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.54708 0.00000
|
|
42 14F-1 0.00000 0.00000 0.46995 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.68895 0.00000 0.00000 -0.94865
|
|
44 14F-2 -0.23986 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.17855 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.78261 0.00000 0.00000
|
|
47 15G 0 0.00000 0.55312 0.00000 0.00000 -0.01720
|
|
48 15G+1 0.00000 0.00000 0.00000 0.51586 0.00000
|
|
49 15G-1 0.00000 0.00000 0.21257 0.00000 0.00000
|
|
50 15G+2 0.00000 0.05688 0.00000 0.00000 0.52890
|
|
51 15G-2 0.02010 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.14121 0.00000
|
|
53 15G-3 0.00000 0.00000 0.83113 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.29524 0.00000 0.00000 -0.01294
|
|
55 15G-4 0.20400 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.22393 -0.11234 0.00000 -0.11667
|
|
57 2S 0.00000 1.02863 -1.32090 0.00000 1.10164
|
|
58 3S 0.00000 -0.33640 -2.47698 0.00000 -0.06897
|
|
59 4S 0.00000 0.12706 0.05250 0.00000 0.09630
|
|
60 5PX -0.05372 0.00000 0.00000 0.05024 0.00000
|
|
61 5PY 0.00000 -0.17487 -0.06620 0.00000 -0.03452
|
|
62 5PZ 0.00000 0.14058 0.09374 0.00000 0.15204
|
|
63 6PX -0.01900 0.00000 0.00000 -0.06291 0.00000
|
|
64 6PY 0.00000 0.25067 0.75141 0.00000 -0.11992
|
|
65 6PZ 0.00000 0.05954 -0.85722 0.00000 0.01745
|
|
66 7PX -0.09603 0.00000 0.00000 0.07933 0.00000
|
|
67 7PY 0.00000 0.28659 0.41514 0.00000 0.19107
|
|
68 7PZ 0.00000 0.07395 -0.54705 0.00000 -0.09356
|
|
69 8D 0 0.00000 0.03485 -0.01544 0.00000 0.07711
|
|
70 8D+1 -0.05976 0.00000 0.00000 -0.00201 0.00000
|
|
71 8D-1 0.00000 -0.12675 0.20822 0.00000 -0.15575
|
|
72 8D+2 0.00000 -0.09474 0.08670 0.00000 -0.07843
|
|
73 8D-2 -0.02981 0.00000 0.00000 -0.01847 0.00000
|
|
74 9D 0 0.00000 0.03572 -0.21962 0.00000 -0.00597
|
|
75 9D+1 -0.02090 0.00000 0.00000 -0.15746 0.00000
|
|
76 9D-1 0.00000 0.19614 0.18183 0.00000 0.26064
|
|
77 9D+2 0.00000 0.30729 0.08551 0.00000 0.12883
|
|
78 9D-2 0.05591 0.00000 0.00000 -0.12100 0.00000
|
|
79 10F 0 0.00000 0.12134 0.12040 0.00000 -0.20105
|
|
80 10F+1 0.20532 0.00000 0.00000 0.28604 0.00000
|
|
81 10F-1 0.00000 0.01749 0.24685 0.00000 -0.25560
|
|
82 10F+2 0.00000 -0.30016 0.41658 0.00000 0.19223
|
|
83 10F-2 0.48351 0.00000 0.00000 0.30142 0.00000
|
|
84 10F+3 -0.46286 0.00000 0.00000 -0.29434 0.00000
|
|
85 10F-3 0.00000 -0.31028 -0.11515 0.00000 0.33918
|
|
86 3 H 1S 0.00000 -0.22393 0.11234 0.00000 -0.11667
|
|
87 2S 0.00000 1.02863 1.32090 0.00000 1.10164
|
|
88 3S 0.00000 -0.33640 2.47698 0.00000 -0.06897
|
|
89 4S 0.00000 0.12706 -0.05250 0.00000 0.09630
|
|
90 5PX 0.05372 0.00000 0.00000 0.05024 0.00000
|
|
91 5PY 0.00000 0.17487 -0.06620 0.00000 0.03452
|
|
92 5PZ 0.00000 0.14058 -0.09374 0.00000 0.15204
|
|
93 6PX 0.01900 0.00000 0.00000 -0.06291 0.00000
|
|
94 6PY 0.00000 -0.25067 0.75141 0.00000 0.11992
|
|
95 6PZ 0.00000 0.05954 0.85722 0.00000 0.01745
|
|
96 7PX 0.09603 0.00000 0.00000 0.07933 0.00000
|
|
97 7PY 0.00000 -0.28659 0.41514 0.00000 -0.19107
|
|
98 7PZ 0.00000 0.07395 0.54705 0.00000 -0.09356
|
|
99 8D 0 0.00000 0.03485 0.01544 0.00000 0.07711
|
|
100 8D+1 0.05976 0.00000 0.00000 -0.00201 0.00000
|
|
101 8D-1 0.00000 0.12675 0.20822 0.00000 0.15575
|
|
102 8D+2 0.00000 -0.09474 -0.08670 0.00000 -0.07843
|
|
103 8D-2 -0.02981 0.00000 0.00000 0.01847 0.00000
|
|
104 9D 0 0.00000 0.03572 0.21962 0.00000 -0.00597
|
|
105 9D+1 0.02090 0.00000 0.00000 -0.15746 0.00000
|
|
106 9D-1 0.00000 -0.19614 0.18183 0.00000 -0.26064
|
|
107 9D+2 0.00000 0.30729 -0.08551 0.00000 0.12883
|
|
108 9D-2 0.05591 0.00000 0.00000 0.12100 0.00000
|
|
109 10F 0 0.00000 0.12134 -0.12040 0.00000 -0.20105
|
|
110 10F+1 -0.20532 0.00000 0.00000 0.28604 0.00000
|
|
111 10F-1 0.00000 -0.01749 0.24685 0.00000 0.25560
|
|
112 10F+2 0.00000 -0.30016 -0.41658 0.00000 0.19223
|
|
113 10F-2 0.48351 0.00000 0.00000 -0.30142 0.00000
|
|
114 10F+3 0.46286 0.00000 0.00000 -0.29434 0.00000
|
|
115 10F-3 0.00000 0.31028 -0.11515 0.00000 -0.33918
|
|
81 82 83 84 85
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 6.51397 6.68468 6.82909 6.86056 6.95059
|
|
1 1 C 1S 0.00000 -0.02378 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.15872 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.44884 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 6.85957 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 1.14933 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.35574 0.00000
|
|
7 6PY 0.38356 0.00000 -0.83509 0.00000 0.00000
|
|
8 6PZ 0.00000 0.52148 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.46319 0.00000
|
|
10 7PY -1.43065 0.00000 1.95124 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.50326 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.40155 0.00000
|
|
13 8PY 2.41695 0.00000 0.46942 0.00000 0.00000
|
|
14 8PZ 0.00000 -2.74336 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.01036 0.00000
|
|
16 9PY 0.28980 0.00000 -0.13256 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.34488 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.20627 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -1.22176 0.00000
|
|
20 10D-1 -0.03842 0.00000 -0.30713 0.00000 0.00000
|
|
21 10D+2 0.00000 0.48292 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -1.33021
|
|
23 11D 0 0.00000 0.28915 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 1.73793 0.00000
|
|
25 11D-1 0.62758 0.00000 -0.04341 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.65858 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 2.09542
|
|
28 12D 0 0.00000 -0.00375 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.22134 0.00000
|
|
30 12D-1 -0.80773 0.00000 0.62356 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.52547 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.29552
|
|
33 13F 0 0.00000 0.09036 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00753 0.00000
|
|
35 13F-1 -0.50090 0.00000 0.43458 0.00000 0.00000
|
|
36 13F+2 0.00000 0.63997 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.21419
|
|
38 13F+3 0.00000 0.00000 0.00000 0.08757 0.00000
|
|
39 13F-3 0.31702 0.00000 -0.22548 0.00000 0.00000
|
|
40 14F 0 0.00000 0.36048 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.35087 0.00000
|
|
42 14F-1 -0.64218 0.00000 -1.34900 0.00000 0.00000
|
|
43 14F+2 0.00000 0.58626 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.01285
|
|
45 14F+3 0.00000 0.00000 0.00000 0.74994 0.00000
|
|
46 14F-3 -0.80635 0.00000 -0.13512 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.38217 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.01683 0.00000
|
|
49 15G-1 0.84439 0.00000 0.86008 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.53560 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.53725
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.79735 0.00000
|
|
53 15G-3 0.33537 0.00000 0.18986 0.00000 0.00000
|
|
54 15G+4 0.00000 0.39333 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.47465
|
|
56 2 H 1S 0.32398 -0.33037 -0.37815 0.00000 0.00000
|
|
57 2S -0.50604 -0.86904 0.84889 0.00000 0.00000
|
|
58 3S -0.49916 -3.61177 -1.16550 0.00000 0.00000
|
|
59 4S -0.27312 -0.00376 0.27384 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.01505 -0.07493
|
|
61 5PY 0.25390 -0.38442 -0.17697 0.00000 0.00000
|
|
62 5PZ -0.00671 0.24364 0.24863 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.73886 -0.74936
|
|
64 6PY -0.98298 1.30924 0.01107 0.00000 0.00000
|
|
65 6PZ -0.32221 -1.14261 -1.06452 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.61527 -0.63696
|
|
67 7PY -0.26253 0.87550 0.20861 0.00000 0.00000
|
|
68 7PZ -0.43657 -0.89321 -0.70204 0.00000 0.00000
|
|
69 8D 0 0.10781 -0.02707 0.07918 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.08802 0.06443
|
|
71 8D-1 0.01585 0.04875 -0.17338 0.00000 0.00000
|
|
72 8D+2 0.14806 0.05264 0.00378 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.07976 -0.11577
|
|
74 9D 0 -0.66003 -0.17682 -0.68312 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.57164 -0.61459
|
|
76 9D-1 -0.28698 0.62233 0.64279 0.00000 0.00000
|
|
77 9D+2 -0.59029 0.29887 -0.01712 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.66229 0.71996
|
|
79 10F 0 -0.13993 -0.05469 0.12223 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.07664 -0.02361
|
|
81 10F-1 -0.08381 0.22572 0.20602 0.00000 0.00000
|
|
82 10F+2 -0.26201 0.33599 -0.11541 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.01129 0.09469
|
|
84 10F+3 0.00000 0.00000 0.00000 -0.01299 0.01487
|
|
85 10F-3 -0.14204 -0.15749 0.00119 0.00000 0.00000
|
|
86 3 H 1S -0.32398 -0.33037 0.37815 0.00000 0.00000
|
|
87 2S 0.50604 -0.86904 -0.84889 0.00000 0.00000
|
|
88 3S 0.49916 -3.61177 1.16550 0.00000 0.00000
|
|
89 4S 0.27312 -0.00376 -0.27384 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.01505 0.07493
|
|
91 5PY 0.25390 0.38442 -0.17697 0.00000 0.00000
|
|
92 5PZ 0.00671 0.24364 -0.24863 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.73886 0.74936
|
|
94 6PY -0.98298 -1.30924 0.01107 0.00000 0.00000
|
|
95 6PZ 0.32221 -1.14261 1.06452 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.61527 0.63696
|
|
97 7PY -0.26253 -0.87550 0.20861 0.00000 0.00000
|
|
98 7PZ 0.43657 -0.89321 0.70204 0.00000 0.00000
|
|
99 8D 0 -0.10781 -0.02707 -0.07918 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 -0.08802 -0.06443
|
|
101 8D-1 0.01585 -0.04875 -0.17338 0.00000 0.00000
|
|
102 8D+2 -0.14806 0.05264 -0.00378 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 -0.07976 -0.11577
|
|
104 9D 0 0.66003 -0.17682 0.68312 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.57164 0.61459
|
|
106 9D-1 -0.28698 -0.62233 0.64279 0.00000 0.00000
|
|
107 9D+2 0.59029 0.29887 0.01712 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.66229 0.71996
|
|
109 10F 0 0.13993 -0.05469 -0.12223 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.07664 0.02361
|
|
111 10F-1 -0.08381 -0.22572 0.20602 0.00000 0.00000
|
|
112 10F+2 0.26201 0.33599 0.11541 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.01129 0.09469
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.01299 -0.01487
|
|
115 10F-3 -0.14204 0.15749 0.00119 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 7.03447 7.33540 7.49006 7.67052 7.68280
|
|
1 1 C 1S 0.00907 0.00000 0.00000 0.03593 0.00000
|
|
2 2S -0.03802 0.00000 0.00000 -0.11621 0.00000
|
|
3 3S -0.37064 0.00000 0.00000 -1.62557 0.00000
|
|
4 4S 0.64102 0.00000 0.00000 3.16638 0.00000
|
|
5 5S 0.41194 0.00000 0.00000 0.43209 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.20189
|
|
7 6PY 0.00000 0.14029 0.00000 0.00000 0.00000
|
|
8 6PZ 0.32116 0.00000 0.00000 0.08374 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.43156
|
|
10 7PY 0.00000 -0.44253 0.00000 0.00000 0.00000
|
|
11 7PZ -0.32932 0.00000 0.00000 0.33875 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.15069
|
|
13 8PY 0.00000 -1.67083 0.00000 0.00000 0.00000
|
|
14 8PZ -1.47874 0.00000 0.00000 -1.55723 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.15370
|
|
16 9PY 0.00000 -0.12309 0.00000 0.00000 0.00000
|
|
17 9PZ -0.17878 0.00000 0.00000 -0.03355 0.00000
|
|
18 10D 0 -1.19995 0.00000 0.00000 0.01217 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05240
|
|
20 10D-1 0.00000 -0.16316 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.53430 0.00000 0.00000 0.34409 0.00000
|
|
22 10D-2 0.00000 0.00000 0.05110 0.00000 0.00000
|
|
23 11D 0 2.03120 0.00000 0.00000 -0.30823 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.50583
|
|
25 11D-1 0.00000 0.77147 0.00000 0.00000 0.00000
|
|
26 11D+2 1.06195 0.00000 0.00000 -0.44828 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.19988 0.00000 0.00000
|
|
28 12D 0 0.47953 0.00000 0.00000 -0.03537 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.14255
|
|
30 12D-1 0.00000 0.49563 0.00000 0.00000 0.00000
|
|
31 12D+2 0.12803 0.00000 0.00000 -0.36959 0.00000
|
|
32 12D-2 0.00000 0.00000 0.07558 0.00000 0.00000
|
|
33 13F 0 -0.15487 0.00000 0.00000 0.30763 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.43067
|
|
35 13F-1 0.00000 -0.17280 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.15515 0.00000 0.00000 -0.16697 0.00000
|
|
37 13F-2 0.00000 0.00000 0.05692 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.06757
|
|
39 13F-3 0.00000 0.36617 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.58138 0.00000 0.00000 0.51339 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.26823
|
|
42 14F-1 0.00000 -0.24891 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.05271 0.00000 0.00000 0.42534 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.32775 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.24212
|
|
46 14F-3 0.00000 0.25169 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.02219 0.00000 0.00000 -0.49604 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.44167
|
|
49 15G-1 0.00000 0.51668 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.43082 0.00000 0.00000 -0.07446 0.00000
|
|
51 15G-2 0.00000 0.00000 0.76688 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.02734
|
|
53 15G-3 0.00000 -0.42833 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.35389 0.00000 0.00000 -0.40710 0.00000
|
|
55 15G-4 0.00000 0.00000 0.53278 0.00000 0.00000
|
|
56 2 H 1S -0.01466 0.08569 0.00000 -0.02160 0.00000
|
|
57 2S -0.01383 0.33768 0.00000 -0.53461 0.00000
|
|
58 3S -0.46545 1.81550 0.00000 -1.32387 0.00000
|
|
59 4S -0.05793 -0.07305 0.00000 0.04762 0.00000
|
|
60 5PX 0.00000 0.00000 0.18231 0.00000 0.66741
|
|
61 5PY 0.12776 0.18913 0.00000 -0.45731 0.00000
|
|
62 5PZ 0.17727 -0.22519 0.00000 0.03690 0.00000
|
|
63 6PX 0.00000 0.00000 -0.28546 0.00000 -0.55465
|
|
64 6PY 0.37746 -0.65208 0.00000 0.56243 0.00000
|
|
65 6PZ 0.38176 0.43359 0.00000 -0.29991 0.00000
|
|
66 7PX 0.00000 0.00000 -0.02081 0.00000 0.43738
|
|
67 7PY 0.54406 -0.55039 0.00000 0.04341 0.00000
|
|
68 7PZ 0.50790 0.28864 0.00000 -0.29390 0.00000
|
|
69 8D 0 -0.08486 0.03846 0.00000 -0.02366 0.00000
|
|
70 8D+1 0.00000 0.00000 -0.00661 0.00000 -0.03867
|
|
71 8D-1 0.00508 0.07047 0.00000 -0.01083 0.00000
|
|
72 8D+2 -0.06297 -0.12946 0.00000 0.17228 0.00000
|
|
73 8D-2 0.00000 0.00000 -0.05578 0.00000 0.03720
|
|
74 9D 0 0.77346 -0.01409 0.00000 0.05738 0.00000
|
|
75 9D+1 0.00000 0.00000 0.21938 0.00000 -0.05108
|
|
76 9D-1 -0.18725 -0.10427 0.00000 0.05194 0.00000
|
|
77 9D+2 0.43269 -0.38167 0.00000 -0.44084 0.00000
|
|
78 9D-2 0.00000 0.00000 0.30282 0.00000 -0.39324
|
|
79 10F 0 0.12511 0.45546 0.00000 0.30707 0.00000
|
|
80 10F+1 0.00000 0.00000 0.73333 0.00000 -0.32116
|
|
81 10F-1 -0.10057 0.15820 0.00000 0.02164 0.00000
|
|
82 10F+2 -0.12375 -0.07675 0.00000 -0.33256 0.00000
|
|
83 10F-2 0.00000 0.00000 -0.05249 0.00000 -0.08030
|
|
84 10F+3 0.00000 0.00000 0.34152 0.00000 -0.57092
|
|
85 10F-3 -0.03450 0.52869 0.00000 0.58410 0.00000
|
|
86 3 H 1S -0.01466 -0.08569 0.00000 -0.02160 0.00000
|
|
87 2S -0.01383 -0.33768 0.00000 -0.53461 0.00000
|
|
88 3S -0.46545 -1.81550 0.00000 -1.32387 0.00000
|
|
89 4S -0.05793 0.07305 0.00000 0.04762 0.00000
|
|
90 5PX 0.00000 0.00000 -0.18231 0.00000 0.66741
|
|
91 5PY -0.12776 0.18913 0.00000 0.45731 0.00000
|
|
92 5PZ 0.17727 0.22519 0.00000 0.03690 0.00000
|
|
93 6PX 0.00000 0.00000 0.28546 0.00000 -0.55465
|
|
94 6PY -0.37746 -0.65208 0.00000 -0.56243 0.00000
|
|
95 6PZ 0.38176 -0.43359 0.00000 -0.29991 0.00000
|
|
96 7PX 0.00000 0.00000 0.02081 0.00000 0.43738
|
|
97 7PY -0.54406 -0.55039 0.00000 -0.04341 0.00000
|
|
98 7PZ 0.50790 -0.28864 0.00000 -0.29390 0.00000
|
|
99 8D 0 -0.08486 -0.03846 0.00000 -0.02366 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00661 0.00000 -0.03867
|
|
101 8D-1 -0.00508 0.07047 0.00000 0.01083 0.00000
|
|
102 8D+2 -0.06297 0.12946 0.00000 0.17228 0.00000
|
|
103 8D-2 0.00000 0.00000 -0.05578 0.00000 -0.03720
|
|
104 9D 0 0.77346 0.01409 0.00000 0.05738 0.00000
|
|
105 9D+1 0.00000 0.00000 -0.21938 0.00000 -0.05108
|
|
106 9D-1 0.18725 -0.10427 0.00000 -0.05194 0.00000
|
|
107 9D+2 0.43269 0.38167 0.00000 -0.44084 0.00000
|
|
108 9D-2 0.00000 0.00000 0.30282 0.00000 0.39324
|
|
109 10F 0 0.12511 -0.45546 0.00000 0.30707 0.00000
|
|
110 10F+1 0.00000 0.00000 -0.73333 0.00000 -0.32116
|
|
111 10F-1 0.10057 0.15820 0.00000 -0.02164 0.00000
|
|
112 10F+2 -0.12375 0.07675 0.00000 -0.33256 0.00000
|
|
113 10F-2 0.00000 0.00000 -0.05249 0.00000 0.08030
|
|
114 10F+3 0.00000 0.00000 -0.34152 0.00000 -0.57092
|
|
115 10F-3 0.03450 0.52869 0.00000 -0.58410 0.00000
|
|
91 92 93 94 95
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 7.80896 7.82108 7.88210 7.89433 7.97891
|
|
1 1 C 1S 0.00000 0.00000 -0.03609 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.13127 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.27692 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.04808 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.17162 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.23326 0.00000
|
|
7 6PY 0.00000 0.17820 0.00000 0.00000 -0.02490
|
|
8 6PZ 0.00000 0.00000 -0.20596 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.53374 0.00000
|
|
10 7PY 0.00000 -0.37953 0.00000 0.00000 -0.92854
|
|
11 7PZ 0.00000 0.00000 -0.16649 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.30387 0.00000
|
|
13 8PY 0.00000 -0.06160 0.00000 0.00000 0.94954
|
|
14 8PZ 0.00000 0.00000 0.27770 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.14445 0.00000
|
|
16 9PY 0.00000 -0.23508 0.00000 0.00000 -0.19279
|
|
17 9PZ 0.00000 0.00000 0.07042 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.26210 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.29357 0.00000
|
|
20 10D-1 0.00000 0.01674 0.00000 0.00000 0.81042
|
|
21 10D+2 0.00000 0.00000 -0.56591 0.00000 0.00000
|
|
22 10D-2 -0.29312 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.08274 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.09366 0.00000
|
|
25 11D-1 0.00000 -0.18000 0.00000 0.00000 -0.72737
|
|
26 11D+2 0.00000 0.00000 0.26418 0.00000 0.00000
|
|
27 11D-2 -0.12349 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.14065 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.15612 0.00000
|
|
30 12D-1 0.00000 0.00865 0.00000 0.00000 -0.45742
|
|
31 12D+2 0.00000 0.00000 0.09633 0.00000 0.00000
|
|
32 12D-2 -0.14906 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.42493 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.10076 0.00000
|
|
35 13F-1 0.00000 0.50369 0.00000 0.00000 -0.24060
|
|
36 13F+2 0.00000 0.00000 0.31799 0.00000 0.00000
|
|
37 13F-2 0.58296 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.48768 0.00000
|
|
39 13F-3 0.00000 0.24553 0.00000 0.00000 0.20792
|
|
40 14F 0 0.00000 0.00000 -0.24674 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.30459 0.00000
|
|
42 14F-1 0.00000 -0.02138 0.00000 0.00000 0.43698
|
|
43 14F+2 0.00000 0.00000 -0.36697 0.00000 0.00000
|
|
44 14F-2 -0.15095 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.22995 0.00000
|
|
46 14F-3 0.00000 0.07597 0.00000 0.00000 -0.07049
|
|
47 15G 0 0.00000 0.00000 -0.02119 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.44791 0.00000
|
|
49 15G-1 0.00000 -0.14528 0.00000 0.00000 -0.00417
|
|
50 15G+2 0.00000 0.00000 -0.03301 0.00000 0.00000
|
|
51 15G-2 -0.16214 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.23840 0.00000
|
|
53 15G-3 0.00000 -0.12063 0.00000 0.00000 -0.24075
|
|
54 15G+4 0.00000 0.00000 -0.02390 0.00000 0.00000
|
|
55 15G-4 -0.05406 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.01511 0.12335 0.00000 -0.10295
|
|
57 2S 0.00000 0.09704 0.24339 0.00000 -0.36382
|
|
58 3S 0.00000 -0.26922 -0.32660 0.00000 -0.04920
|
|
59 4S 0.00000 0.08968 -0.13157 0.00000 0.43486
|
|
60 5PX 0.86441 0.00000 0.00000 0.59318 0.00000
|
|
61 5PY 0.00000 0.51114 -0.15382 0.00000 -0.51589
|
|
62 5PZ 0.00000 0.71226 -0.63733 0.00000 0.37673
|
|
63 6PX -0.76009 0.00000 0.00000 -0.44205 0.00000
|
|
64 6PY 0.00000 -0.39606 0.20077 0.00000 0.57547
|
|
65 6PZ 0.00000 -0.56963 0.59805 0.00000 -0.29285
|
|
66 7PX 0.53230 0.00000 0.00000 0.49660 0.00000
|
|
67 7PY 0.00000 0.58629 0.24866 0.00000 -0.62402
|
|
68 7PZ 0.00000 0.42431 -0.67212 0.00000 0.49519
|
|
69 8D 0 0.00000 -0.28998 0.03406 0.00000 -0.03338
|
|
70 8D+1 -0.13195 0.00000 0.00000 -0.12758 0.00000
|
|
71 8D-1 0.00000 -0.03160 -0.28770 0.00000 0.31097
|
|
72 8D+2 0.00000 -0.03179 0.07584 0.00000 0.19563
|
|
73 8D-2 0.13179 0.00000 0.00000 0.14864 0.00000
|
|
74 9D 0 0.00000 0.51013 -0.21628 0.00000 0.18910
|
|
75 9D+1 0.22160 0.00000 0.00000 0.50976 0.00000
|
|
76 9D-1 0.00000 -0.04751 0.53615 0.00000 -0.57255
|
|
77 9D+2 0.00000 0.25980 0.08974 0.00000 -0.43755
|
|
78 9D-2 -0.34990 0.00000 0.00000 -0.13756 0.00000
|
|
79 10F 0 0.00000 0.27832 -0.02266 0.00000 -0.06418
|
|
80 10F+1 0.02153 0.00000 0.00000 0.46753 0.00000
|
|
81 10F-1 0.00000 -0.34104 0.52636 0.00000 -0.24473
|
|
82 10F+2 0.00000 0.03499 0.20774 0.00000 -0.42427
|
|
83 10F-2 -0.33163 0.00000 0.00000 -0.47485 0.00000
|
|
84 10F+3 -0.35706 0.00000 0.00000 0.18584 0.00000
|
|
85 10F-3 0.00000 -0.10062 0.05344 0.00000 0.32463
|
|
86 3 H 1S 0.00000 -0.01511 0.12335 0.00000 0.10295
|
|
87 2S 0.00000 -0.09704 0.24339 0.00000 0.36382
|
|
88 3S 0.00000 0.26922 -0.32660 0.00000 0.04920
|
|
89 4S 0.00000 -0.08968 -0.13157 0.00000 -0.43486
|
|
90 5PX -0.86441 0.00000 0.00000 0.59318 0.00000
|
|
91 5PY 0.00000 0.51114 0.15382 0.00000 -0.51589
|
|
92 5PZ 0.00000 -0.71226 -0.63733 0.00000 -0.37673
|
|
93 6PX 0.76009 0.00000 0.00000 -0.44205 0.00000
|
|
94 6PY 0.00000 -0.39606 -0.20077 0.00000 0.57547
|
|
95 6PZ 0.00000 0.56963 0.59805 0.00000 0.29285
|
|
96 7PX -0.53230 0.00000 0.00000 0.49660 0.00000
|
|
97 7PY 0.00000 0.58629 -0.24866 0.00000 -0.62402
|
|
98 7PZ 0.00000 -0.42431 -0.67212 0.00000 -0.49519
|
|
99 8D 0 0.00000 0.28998 0.03406 0.00000 0.03338
|
|
100 8D+1 0.13195 0.00000 0.00000 -0.12758 0.00000
|
|
101 8D-1 0.00000 -0.03160 0.28770 0.00000 0.31097
|
|
102 8D+2 0.00000 0.03179 0.07584 0.00000 -0.19563
|
|
103 8D-2 0.13179 0.00000 0.00000 -0.14864 0.00000
|
|
104 9D 0 0.00000 -0.51013 -0.21628 0.00000 -0.18910
|
|
105 9D+1 -0.22160 0.00000 0.00000 0.50976 0.00000
|
|
106 9D-1 0.00000 -0.04751 -0.53615 0.00000 -0.57255
|
|
107 9D+2 0.00000 -0.25980 0.08974 0.00000 0.43755
|
|
108 9D-2 -0.34990 0.00000 0.00000 0.13756 0.00000
|
|
109 10F 0 0.00000 -0.27832 -0.02266 0.00000 0.06418
|
|
110 10F+1 -0.02153 0.00000 0.00000 0.46753 0.00000
|
|
111 10F-1 0.00000 -0.34104 -0.52636 0.00000 -0.24473
|
|
112 10F+2 0.00000 -0.03499 0.20774 0.00000 0.42427
|
|
113 10F-2 -0.33163 0.00000 0.00000 0.47485 0.00000
|
|
114 10F+3 0.35706 0.00000 0.00000 0.18584 0.00000
|
|
115 10F-3 0.00000 -0.10062 -0.05344 0.00000 0.32463
|
|
96 97 98 99 100
|
|
(A1)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 8.07047 8.34498 8.38087 8.46956 8.50416
|
|
1 1 C 1S -0.05609 0.00000 0.00000 -0.02345 0.00000
|
|
2 2S 0.12151 0.00000 0.00000 0.08441 0.00000
|
|
3 3S 0.72215 0.00000 0.00000 -0.05024 0.00000
|
|
4 4S 2.38495 0.00000 0.00000 4.85268 0.00000
|
|
5 5S 0.68150 0.00000 0.00000 1.71193 0.00000
|
|
6 6PX 0.00000 -0.00842 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.19552
|
|
8 6PZ 0.28343 0.00000 0.00000 0.29278 0.00000
|
|
9 7PX 0.00000 0.02644 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.38369
|
|
11 7PZ -1.23412 0.00000 0.00000 -1.14497 0.00000
|
|
12 8PX 0.00000 -0.22309 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.62680
|
|
14 8PZ -0.38696 0.00000 0.00000 -2.49600 0.00000
|
|
15 9PX 0.00000 -0.03581 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00763
|
|
17 9PZ -0.23642 0.00000 0.00000 -0.42555 0.00000
|
|
18 10D 0 0.41587 0.00000 0.00000 0.11381 0.00000
|
|
19 10D+1 0.00000 -0.03251 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17651
|
|
21 10D+2 -0.11559 0.00000 0.00000 -0.07036 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.03433 0.00000 0.00000
|
|
23 11D 0 -0.32529 0.00000 0.00000 0.53565 0.00000
|
|
24 11D+1 0.00000 0.13603 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.43701
|
|
26 11D+2 -0.19499 0.00000 0.00000 -0.11455 0.00000
|
|
27 11D-2 0.00000 0.00000 0.16300 0.00000 0.00000
|
|
28 12D 0 -0.31408 0.00000 0.00000 0.23349 0.00000
|
|
29 12D+1 0.00000 0.27012 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.08221
|
|
31 12D+2 -0.18407 0.00000 0.00000 -0.51687 0.00000
|
|
32 12D-2 0.00000 0.00000 0.26195 0.00000 0.00000
|
|
33 13F 0 -0.15522 0.00000 0.00000 0.04900 0.00000
|
|
34 13F+1 0.00000 0.14946 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.08835
|
|
36 13F+2 0.21472 0.00000 0.00000 0.07006 0.00000
|
|
37 13F-2 0.00000 0.00000 0.04030 0.00000 0.00000
|
|
38 13F+3 0.00000 0.05500 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00308
|
|
40 14F 0 0.74939 0.00000 0.00000 0.18298 0.00000
|
|
41 14F+1 0.00000 -0.36251 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.34532
|
|
43 14F+2 0.15042 0.00000 0.00000 0.37392 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.16986 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.14198 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.41410
|
|
47 15G 0 -0.48161 0.00000 0.00000 -0.51910 0.00000
|
|
48 15G+1 0.00000 0.03383 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.03217
|
|
50 15G+2 -0.27095 0.00000 0.00000 -0.34028 0.00000
|
|
51 15G-2 0.00000 0.00000 0.10608 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.02579 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.08505
|
|
54 15G+4 -0.17417 0.00000 0.00000 -0.21012 0.00000
|
|
55 15G-4 0.00000 0.00000 0.03877 0.00000 0.00000
|
|
56 2 H 1S 0.07936 0.00000 0.00000 0.21283 0.06005
|
|
57 2S -0.40519 0.00000 0.00000 -0.80143 -0.11462
|
|
58 3S -1.30385 0.00000 0.00000 -2.71619 -1.42360
|
|
59 4S -0.21306 0.00000 0.00000 -0.37872 -0.03930
|
|
60 5PX 0.00000 -0.00070 0.05713 0.00000 0.00000
|
|
61 5PY 0.49860 0.00000 0.00000 -0.00236 0.25332
|
|
62 5PZ 0.26956 0.00000 0.00000 -0.18991 0.27889
|
|
63 6PX 0.00000 0.03409 -0.13310 0.00000 0.00000
|
|
64 6PY -0.21476 0.00000 0.00000 0.58771 -0.21852
|
|
65 6PZ -0.68654 0.00000 0.00000 -0.11481 -0.58833
|
|
66 7PX 0.00000 0.15330 -0.15624 0.00000 0.00000
|
|
67 7PY 0.68854 0.00000 0.00000 1.18596 0.63576
|
|
68 7PZ -0.60585 0.00000 0.00000 -0.80183 -0.47137
|
|
69 8D 0 -0.16875 0.00000 0.00000 0.17060 0.52793
|
|
70 8D+1 0.00000 0.64917 0.72760 0.00000 0.00000
|
|
71 8D-1 -0.36260 0.00000 0.00000 0.09709 0.33351
|
|
72 8D+2 0.31930 0.00000 0.00000 -0.65846 -0.56425
|
|
73 8D-2 0.00000 0.60006 0.50261 0.00000 0.00000
|
|
74 9D 0 0.15723 0.00000 0.00000 0.22852 -0.54883
|
|
75 9D+1 0.00000 -0.40646 -0.46787 0.00000 0.00000
|
|
76 9D-1 0.84051 0.00000 0.00000 0.50806 -0.08300
|
|
77 9D+2 -0.09367 0.00000 0.00000 0.67602 0.43193
|
|
78 9D-2 0.00000 -0.45486 -0.19588 0.00000 0.00000
|
|
79 10F 0 0.54139 0.00000 0.00000 0.49038 -0.19601
|
|
80 10F+1 0.00000 -0.11342 0.00251 0.00000 0.00000
|
|
81 10F-1 0.09369 0.00000 0.00000 -0.03695 0.00879
|
|
82 10F+2 0.27150 0.00000 0.00000 0.26759 -0.06104
|
|
83 10F-2 0.00000 0.00073 0.06004 0.00000 0.00000
|
|
84 10F+3 0.00000 -0.05983 -0.05075 0.00000 0.00000
|
|
85 10F-3 0.00846 0.00000 0.00000 -0.00639 -0.08289
|
|
86 3 H 1S 0.07936 0.00000 0.00000 0.21283 -0.06005
|
|
87 2S -0.40519 0.00000 0.00000 -0.80143 0.11462
|
|
88 3S -1.30385 0.00000 0.00000 -2.71619 1.42360
|
|
89 4S -0.21306 0.00000 0.00000 -0.37872 0.03930
|
|
90 5PX 0.00000 -0.00070 -0.05713 0.00000 0.00000
|
|
91 5PY -0.49860 0.00000 0.00000 0.00236 0.25332
|
|
92 5PZ 0.26956 0.00000 0.00000 -0.18991 -0.27889
|
|
93 6PX 0.00000 0.03409 0.13310 0.00000 0.00000
|
|
94 6PY 0.21476 0.00000 0.00000 -0.58771 -0.21852
|
|
95 6PZ -0.68654 0.00000 0.00000 -0.11481 0.58833
|
|
96 7PX 0.00000 0.15330 0.15624 0.00000 0.00000
|
|
97 7PY -0.68854 0.00000 0.00000 -1.18596 0.63576
|
|
98 7PZ -0.60585 0.00000 0.00000 -0.80183 0.47137
|
|
99 8D 0 -0.16875 0.00000 0.00000 0.17060 -0.52793
|
|
100 8D+1 0.00000 0.64917 -0.72760 0.00000 0.00000
|
|
101 8D-1 0.36260 0.00000 0.00000 -0.09709 0.33351
|
|
102 8D+2 0.31930 0.00000 0.00000 -0.65846 0.56425
|
|
103 8D-2 0.00000 -0.60006 0.50261 0.00000 0.00000
|
|
104 9D 0 0.15723 0.00000 0.00000 0.22852 0.54883
|
|
105 9D+1 0.00000 -0.40646 0.46787 0.00000 0.00000
|
|
106 9D-1 -0.84051 0.00000 0.00000 -0.50806 -0.08300
|
|
107 9D+2 -0.09367 0.00000 0.00000 0.67602 -0.43193
|
|
108 9D-2 0.00000 0.45486 -0.19588 0.00000 0.00000
|
|
109 10F 0 0.54139 0.00000 0.00000 0.49038 0.19601
|
|
110 10F+1 0.00000 -0.11342 -0.00251 0.00000 0.00000
|
|
111 10F-1 -0.09369 0.00000 0.00000 0.03695 0.00879
|
|
112 10F+2 0.27150 0.00000 0.00000 0.26759 0.06104
|
|
113 10F-2 0.00000 -0.00073 0.06004 0.00000 0.00000
|
|
114 10F+3 0.00000 -0.05983 0.05075 0.00000 0.00000
|
|
115 10F-3 -0.00846 0.00000 0.00000 0.00639 -0.08289
|
|
101 102 103 104 105
|
|
(A1)--V (A1)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 8.60653 8.69245 8.79505 8.83369 8.85169
|
|
1 1 C 1S 0.01722 0.08245 0.00000 0.00000 0.00000
|
|
2 2S -0.05684 -0.14308 0.00000 0.00000 0.00000
|
|
3 3S -1.52255 -2.68226 0.00000 0.00000 0.00000
|
|
4 4S 5.92170 8.32985 0.00000 0.00000 0.00000
|
|
5 5S 1.21718 2.32813 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.30195 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.33667
|
|
8 6PZ 0.08222 0.24780 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.77229 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.60806
|
|
11 7PZ 0.09156 0.05128 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 1.42861 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 7.05290
|
|
14 8PZ -1.74807 -4.85922 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.01335 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.92274
|
|
17 9PZ -0.19191 -0.51391 0.00000 0.00000 0.00000
|
|
18 10D 0 0.04082 -0.23507 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.10279 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.03213
|
|
21 10D+2 0.49257 0.75263 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.11028 0.00000 0.00000
|
|
23 11D 0 -0.97358 0.73072 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.11451 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -3.12589
|
|
26 11D+2 -1.74469 -1.22759 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 1.35466 0.00000 0.00000
|
|
28 12D 0 -0.55683 0.64803 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.46063 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -2.30243
|
|
31 12D+2 -0.98665 -0.62679 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.49715 0.00000 0.00000
|
|
33 13F 0 0.07668 -0.02931 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.10956 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.13908
|
|
36 13F+2 0.06492 -0.03409 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.29879 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.15483 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.04742
|
|
40 14F 0 0.74887 -0.01489 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.36279 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.12982
|
|
43 14F+2 0.82204 0.77523 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.73120 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.45565 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.34059
|
|
47 15G 0 -0.09620 0.11833 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.11531 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.06388
|
|
50 15G+2 -0.14725 -0.07798 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.01776 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.01550 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.15363
|
|
54 15G+4 0.09981 0.26788 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.10603 0.00000 0.00000
|
|
56 2 H 1S 0.35528 0.48286 0.00000 0.00000 0.68495
|
|
57 2S -1.37460 -1.58383 0.00000 0.00000 -2.21932
|
|
58 3S -2.48469 -3.83155 0.00000 0.00000 -6.27594
|
|
59 4S -0.23593 -0.45774 0.00000 0.00000 -0.55545
|
|
60 5PX 0.00000 0.00000 0.67955 0.67347 0.00000
|
|
61 5PY 0.33185 0.00920 0.00000 0.00000 -0.22626
|
|
62 5PZ 0.32419 -0.25948 0.00000 0.00000 -0.15469
|
|
63 6PX 0.00000 0.00000 -1.05479 -0.99602 0.00000
|
|
64 6PY -0.04170 0.57189 0.00000 0.00000 1.38291
|
|
65 6PZ -1.05306 -0.15220 0.00000 0.00000 -0.52475
|
|
66 7PX 0.00000 0.00000 -0.60646 -0.63109 0.00000
|
|
67 7PY 0.42003 1.59142 0.00000 0.00000 2.21994
|
|
68 7PZ -1.29622 -0.79430 0.00000 0.00000 -1.66067
|
|
69 8D 0 0.70543 -0.38119 0.00000 0.00000 -0.13817
|
|
70 8D+1 0.00000 0.00000 0.40870 0.48334 0.00000
|
|
71 8D-1 -0.19286 -0.41712 0.00000 0.00000 -0.41972
|
|
72 8D+2 0.05946 -0.21050 0.00000 0.00000 -0.30330
|
|
73 8D-2 0.00000 0.00000 -0.59570 -0.54285 0.00000
|
|
74 9D 0 -1.06264 0.31875 0.00000 0.00000 0.32843
|
|
75 9D+1 0.00000 0.00000 -0.84484 -0.73297 0.00000
|
|
76 9D-1 0.44254 0.19043 0.00000 0.00000 0.77281
|
|
77 9D+2 -0.28734 0.39477 0.00000 0.00000 0.62783
|
|
78 9D-2 0.00000 0.00000 0.98090 1.01935 0.00000
|
|
79 10F 0 -0.25175 -0.21084 0.00000 0.00000 0.11087
|
|
80 10F+1 0.00000 0.00000 -0.21125 -0.06892 0.00000
|
|
81 10F-1 0.30528 -0.30655 0.00000 0.00000 -0.17823
|
|
82 10F+2 -0.19083 -0.20691 0.00000 0.00000 -0.04919
|
|
83 10F-2 0.00000 0.00000 0.46329 0.38224 0.00000
|
|
84 10F+3 0.00000 0.00000 0.28955 0.40260 0.00000
|
|
85 10F-3 0.11118 -0.05260 0.00000 0.00000 0.02859
|
|
86 3 H 1S 0.35528 0.48286 0.00000 0.00000 -0.68495
|
|
87 2S -1.37460 -1.58383 0.00000 0.00000 2.21932
|
|
88 3S -2.48469 -3.83155 0.00000 0.00000 6.27594
|
|
89 4S -0.23593 -0.45774 0.00000 0.00000 0.55545
|
|
90 5PX 0.00000 0.00000 -0.67955 0.67347 0.00000
|
|
91 5PY -0.33185 -0.00920 0.00000 0.00000 -0.22626
|
|
92 5PZ 0.32419 -0.25948 0.00000 0.00000 0.15469
|
|
93 6PX 0.00000 0.00000 1.05479 -0.99602 0.00000
|
|
94 6PY 0.04170 -0.57189 0.00000 0.00000 1.38291
|
|
95 6PZ -1.05306 -0.15220 0.00000 0.00000 0.52475
|
|
96 7PX 0.00000 0.00000 0.60646 -0.63109 0.00000
|
|
97 7PY -0.42003 -1.59142 0.00000 0.00000 2.21994
|
|
98 7PZ -1.29622 -0.79430 0.00000 0.00000 1.66067
|
|
99 8D 0 0.70543 -0.38119 0.00000 0.00000 0.13817
|
|
100 8D+1 0.00000 0.00000 -0.40870 0.48334 0.00000
|
|
101 8D-1 0.19286 0.41712 0.00000 0.00000 -0.41972
|
|
102 8D+2 0.05946 -0.21050 0.00000 0.00000 0.30330
|
|
103 8D-2 0.00000 0.00000 -0.59570 0.54285 0.00000
|
|
104 9D 0 -1.06264 0.31875 0.00000 0.00000 -0.32843
|
|
105 9D+1 0.00000 0.00000 0.84484 -0.73297 0.00000
|
|
106 9D-1 -0.44254 -0.19043 0.00000 0.00000 0.77281
|
|
107 9D+2 -0.28734 0.39477 0.00000 0.00000 -0.62783
|
|
108 9D-2 0.00000 0.00000 0.98090 -1.01935 0.00000
|
|
109 10F 0 -0.25175 -0.21084 0.00000 0.00000 -0.11087
|
|
110 10F+1 0.00000 0.00000 0.21125 -0.06892 0.00000
|
|
111 10F-1 -0.30528 0.30655 0.00000 0.00000 -0.17823
|
|
112 10F+2 -0.19083 -0.20691 0.00000 0.00000 0.04919
|
|
113 10F-2 0.00000 0.00000 0.46329 -0.38224 0.00000
|
|
114 10F+3 0.00000 0.00000 -0.28955 0.40260 0.00000
|
|
115 10F-3 -0.11118 0.05260 0.00000 0.00000 0.02859
|
|
106 107 108 109 110
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 9.28722 9.88360 9.88562 9.97507 10.03073
|
|
1 1 C 1S 0.00000 -0.06011 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.11024 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.80197 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.49061 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.61069 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.64507 0.00000 0.00000
|
|
7 6PY -0.24485 0.00000 0.00000 0.42832 0.00000
|
|
8 6PZ 0.00000 -0.42907 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -1.31555 0.00000 0.00000
|
|
10 7PY 0.52213 0.00000 0.00000 0.68017 0.00000
|
|
11 7PZ 0.00000 0.09628 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.26602 0.00000 0.00000
|
|
13 8PY 3.02342 0.00000 0.00000 -0.96521 0.00000
|
|
14 8PZ 0.00000 0.30911 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.09195 0.00000 0.00000
|
|
16 9PY 0.31327 0.00000 0.00000 0.10595 0.00000
|
|
17 9PZ 0.00000 -0.24742 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.40640 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.22393 0.00000 0.00000
|
|
20 10D-1 0.23145 0.00000 0.00000 -0.73988 0.00000
|
|
21 10D+2 0.00000 -0.02840 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.32067
|
|
23 11D 0 0.00000 -2.27711 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.68931 0.00000 0.00000
|
|
25 11D-1 -0.26952 0.00000 0.00000 0.56545 0.00000
|
|
26 11D+2 0.00000 -1.41068 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 2.20210
|
|
28 12D 0 0.00000 -0.44036 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.20925 0.00000 0.00000
|
|
30 12D-1 -0.74147 0.00000 0.00000 0.33108 0.00000
|
|
31 12D+2 0.00000 -0.39959 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.30641
|
|
33 13F 0 0.00000 0.55019 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.34744 0.00000 0.00000
|
|
35 13F-1 -0.63025 0.00000 0.00000 0.35745 0.00000
|
|
36 13F+2 0.00000 0.13716 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -1.05737
|
|
38 13F+3 0.00000 0.00000 0.76058 0.00000 0.00000
|
|
39 13F-3 -0.21333 0.00000 0.00000 0.35473 0.00000
|
|
40 14F 0 0.00000 0.76734 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.31641 0.00000 0.00000
|
|
42 14F-1 -0.38805 0.00000 0.00000 0.07026 0.00000
|
|
43 14F+2 0.00000 0.14669 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.07879
|
|
45 14F+3 0.00000 0.00000 0.68343 0.00000 0.00000
|
|
46 14F-3 -0.42524 0.00000 0.00000 0.53295 0.00000
|
|
47 15G 0 0.00000 0.07263 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.02797 0.00000 0.00000
|
|
49 15G-1 0.23246 0.00000 0.00000 -0.59395 0.00000
|
|
50 15G+2 0.00000 0.60270 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.73916
|
|
52 15G+3 0.00000 0.00000 -0.95142 0.00000 0.00000
|
|
53 15G-3 0.07607 0.00000 0.00000 -0.63333 0.00000
|
|
54 15G+4 0.00000 0.20954 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 -0.55172
|
|
56 2 H 1S 0.17872 0.25636 0.00000 0.16570 0.00000
|
|
57 2S -0.55607 -0.14730 0.00000 0.89108 0.00000
|
|
58 3S -1.70695 -1.65689 0.00000 -1.05398 0.00000
|
|
59 4S -0.14542 -0.10050 0.00000 0.01564 0.00000
|
|
60 5PX 0.00000 0.00000 -0.63420 0.00000 0.66086
|
|
61 5PY 0.47010 0.03623 0.00000 -0.88058 0.00000
|
|
62 5PZ 0.54412 0.97879 0.00000 0.46440 0.00000
|
|
63 6PX 0.00000 0.00000 1.61879 0.00000 -1.76215
|
|
64 6PY -0.53352 -0.44995 0.00000 1.07786 0.00000
|
|
65 6PZ -0.96517 -1.91426 0.00000 0.04460 0.00000
|
|
66 7PX 0.00000 0.00000 0.33790 0.00000 -0.39603
|
|
67 7PY 0.05919 0.33130 0.00000 0.65549 0.00000
|
|
68 7PZ -0.93552 -0.87772 0.00000 -0.31677 0.00000
|
|
69 8D 0 0.33655 -0.31734 0.00000 0.42300 0.00000
|
|
70 8D+1 0.00000 0.00000 0.40022 0.00000 -0.33893
|
|
71 8D-1 -0.36248 -0.09566 0.00000 -0.42756 0.00000
|
|
72 8D+2 0.35872 -0.32573 0.00000 -0.06931 0.00000
|
|
73 8D-2 0.00000 0.00000 -0.42494 0.00000 0.47413
|
|
74 9D 0 -1.07012 -0.93742 0.00000 0.20279 0.00000
|
|
75 9D+1 0.00000 0.00000 0.59085 0.00000 -0.68062
|
|
76 9D-1 0.48654 0.81187 0.00000 0.76483 0.00000
|
|
77 9D+2 -0.74416 -0.21146 0.00000 0.66683 0.00000
|
|
78 9D-2 0.00000 0.00000 -0.71460 0.00000 0.78989
|
|
79 10F 0 -0.31544 -0.26627 0.00000 0.34302 0.00000
|
|
80 10F+1 0.00000 0.00000 0.24209 0.00000 -0.17940
|
|
81 10F-1 0.51568 0.67774 0.00000 -0.06705 0.00000
|
|
82 10F+2 -0.05984 0.07984 0.00000 0.34573 0.00000
|
|
83 10F-2 0.00000 0.00000 -0.60857 0.00000 0.66077
|
|
84 10F+3 0.00000 0.00000 -0.44974 0.00000 0.46596
|
|
85 10F-3 0.36983 0.22791 0.00000 -0.22229 0.00000
|
|
86 3 H 1S -0.17872 0.25636 0.00000 -0.16570 0.00000
|
|
87 2S 0.55607 -0.14730 0.00000 -0.89108 0.00000
|
|
88 3S 1.70695 -1.65689 0.00000 1.05398 0.00000
|
|
89 4S 0.14542 -0.10050 0.00000 -0.01564 0.00000
|
|
90 5PX 0.00000 0.00000 -0.63420 0.00000 -0.66086
|
|
91 5PY 0.47010 -0.03623 0.00000 -0.88058 0.00000
|
|
92 5PZ -0.54412 0.97879 0.00000 -0.46440 0.00000
|
|
93 6PX 0.00000 0.00000 1.61879 0.00000 1.76215
|
|
94 6PY -0.53352 0.44995 0.00000 1.07786 0.00000
|
|
95 6PZ 0.96517 -1.91426 0.00000 -0.04460 0.00000
|
|
96 7PX 0.00000 0.00000 0.33790 0.00000 0.39603
|
|
97 7PY 0.05919 -0.33130 0.00000 0.65549 0.00000
|
|
98 7PZ 0.93552 -0.87772 0.00000 0.31677 0.00000
|
|
99 8D 0 -0.33655 -0.31734 0.00000 -0.42300 0.00000
|
|
100 8D+1 0.00000 0.00000 0.40022 0.00000 0.33893
|
|
101 8D-1 -0.36248 0.09566 0.00000 -0.42756 0.00000
|
|
102 8D+2 -0.35872 -0.32573 0.00000 0.06931 0.00000
|
|
103 8D-2 0.00000 0.00000 0.42494 0.00000 0.47413
|
|
104 9D 0 1.07012 -0.93742 0.00000 -0.20279 0.00000
|
|
105 9D+1 0.00000 0.00000 0.59085 0.00000 0.68062
|
|
106 9D-1 0.48654 -0.81187 0.00000 0.76483 0.00000
|
|
107 9D+2 0.74416 -0.21146 0.00000 -0.66683 0.00000
|
|
108 9D-2 0.00000 0.00000 0.71460 0.00000 0.78989
|
|
109 10F 0 0.31544 -0.26627 0.00000 -0.34302 0.00000
|
|
110 10F+1 0.00000 0.00000 0.24209 0.00000 0.17940
|
|
111 10F-1 0.51568 -0.67774 0.00000 -0.06705 0.00000
|
|
112 10F+2 0.05984 0.07984 0.00000 -0.34573 0.00000
|
|
113 10F-2 0.00000 0.00000 0.60857 0.00000 0.66077
|
|
114 10F+3 0.00000 0.00000 -0.44974 0.00000 -0.46596
|
|
115 10F-3 0.36983 -0.22791 0.00000 -0.22229 0.00000
|
|
111 112 113 114 115
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 10.36834 10.44039 11.13407 12.48971 24.17125
|
|
1 1 C 1S -0.07966 0.00000 -0.31134 0.00000 2.21994
|
|
2 2S 0.17410 0.00000 -0.20453 0.00000 3.45815
|
|
3 3S 1.31574 0.00000 -2.92864 0.00000 3.84062
|
|
4 4S 3.92791 0.00000 13.23130 0.00000 0.22728
|
|
5 5S 1.44774 0.00000 2.39983 0.00000 0.34612
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.21559 0.00000 -1.11849 0.00000
|
|
8 6PZ 0.19018 0.00000 0.79963 0.00000 0.33091
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 1.52209 0.00000 3.76609 0.00000
|
|
11 7PZ -1.61811 0.00000 -1.86567 0.00000 -1.78759
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.38871 0.00000 6.68432 0.00000
|
|
14 8PZ -2.25789 0.00000 -6.30947 0.00000 0.14639
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.01137 0.00000 0.58968 0.00000
|
|
17 9PZ -0.44604 0.00000 -0.62846 0.00000 -0.04818
|
|
18 10D 0 -0.14674 0.00000 -0.03147 0.00000 0.09520
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.69804 0.00000 -0.14509 0.00000
|
|
21 10D+2 -0.48822 0.00000 0.18552 0.00000 -0.21859
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 1.40986 0.00000 0.52794 0.00000 -0.05399
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.96477 0.00000 -4.25299 0.00000
|
|
26 11D+2 0.70900 0.00000 -2.41465 0.00000 -0.64242
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.46854 0.00000 0.50290 0.00000 -0.20209
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.34959 0.00000 -1.87031 0.00000
|
|
31 12D+2 -0.09758 0.00000 -1.32405 0.00000 0.12417
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.35453 0.00000 0.41491 0.00000 0.18798
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
35 13F-1 0.00000 -0.80492 0.00000 0.81651 0.00000
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|
36 13F+2 -0.17808 0.00000 0.89285 0.00000 0.46112
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 -0.35892 0.00000 -0.50015 0.00000
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|
40 14F 0 -0.72103 0.00000 0.52819 0.00000 0.09959
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 -1.26107 0.00000 0.94182 0.00000
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43 14F+2 -0.43402 0.00000 1.46446 0.00000 -0.08360
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 -0.21015 0.00000 -0.48695 0.00000
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47 15G 0 0.42276 0.00000 -0.38602 0.00000 -0.08817
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 1.02565 0.00000 -0.10276 0.00000
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50 15G+2 0.19737 0.00000 -0.57410 0.00000 -0.06766
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.05411 0.00000 0.45919 0.00000
|
|
54 15G+4 -0.24127 0.00000 0.25266 0.00000 0.04322
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.48317 0.07380 1.05496 1.18280 0.31051
|
|
57 2S 0.20860 0.85609 -3.89531 -3.75642 -0.59445
|
|
58 3S -3.17726 -1.17936 -5.50424 -5.96397 -0.80558
|
|
59 4S -0.19339 0.04586 -0.29187 -0.09422 -0.04616
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
61 5PY -1.12088 -0.26487 -0.13156 -0.41074 -0.19260
|
|
62 5PZ 0.39069 0.65451 0.09271 0.30682 0.22361
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 1.73603 -0.44871 2.03840 2.79733 0.84178
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|
65 6PZ -0.12129 -1.37183 -1.75608 -2.11245 -0.87933
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
67 7PY 1.32914 0.45214 1.57833 1.73761 0.28993
|
|
68 7PZ -0.63620 -0.61281 -1.13878 -1.44331 -0.41387
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|
69 8D 0 0.15964 -0.49962 -0.12888 -0.04955 -0.01571
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70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 8D-1 -0.38401 -0.01832 0.71896 0.59801 0.14652
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|
72 8D+2 -0.01678 -0.51477 0.37103 0.41574 0.09404
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73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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74 9D 0 0.38599 -0.68032 -0.04242 -0.04936 -0.18175
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|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 9D-1 0.76683 0.61311 0.32702 1.01715 0.72854
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|
77 9D+2 0.92261 0.16291 0.25090 0.63090 0.31853
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|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 10F 0 0.18376 -0.21390 0.05968 0.18030 0.11715
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
81 10F-1 -0.18247 0.62404 0.13306 0.21739 0.22208
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|
82 10F+2 0.31193 0.07871 0.14328 0.40643 0.28973
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|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
85 10F-3 -0.36506 0.04089 -0.08031 -0.19239 -0.11756
|
|
86 3 H 1S 0.48317 -0.07380 1.05496 -1.18280 0.31051
|
|
87 2S 0.20860 -0.85609 -3.89531 3.75642 -0.59445
|
|
88 3S -3.17726 1.17936 -5.50424 5.96397 -0.80558
|
|
89 4S -0.19339 -0.04586 -0.29187 0.09422 -0.04616
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 1.12088 -0.26487 0.13156 -0.41074 0.19260
|
|
92 5PZ 0.39069 -0.65451 0.09271 -0.30682 0.22361
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
94 6PY -1.73603 -0.44871 -2.03840 2.79733 -0.84178
|
|
95 6PZ -0.12129 1.37183 -1.75608 2.11245 -0.87933
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
97 7PY -1.32914 0.45214 -1.57833 1.73761 -0.28993
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|
98 7PZ -0.63620 0.61281 -1.13878 1.44331 -0.41387
|
|
99 8D 0 0.15964 0.49962 -0.12888 0.04955 -0.01571
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.38401 -0.01832 -0.71896 0.59801 -0.14652
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|
102 8D+2 -0.01678 0.51477 0.37103 -0.41574 0.09404
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|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.38599 0.68032 -0.04242 0.04936 -0.18175
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
106 9D-1 -0.76683 0.61311 -0.32702 1.01715 -0.72854
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|
107 9D+2 0.92261 -0.16291 0.25090 -0.63090 0.31853
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.18376 0.21390 0.05968 -0.18030 0.11715
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|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
111 10F-1 0.18247 0.62404 -0.13306 0.21739 -0.22208
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|
112 10F+2 0.31193 -0.07871 0.14328 -0.40643 0.28973
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|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
115 10F-3 0.36506 0.04089 0.08031 -0.19239 0.11756
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|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40831
|
|
2 2S -0.28122 0.20858
|
|
3 3S -0.01979 0.04363 0.06137
|
|
4 4S -0.06864 0.10810 0.12595 0.26333
|
|
5 5S -0.03043 0.05063 0.06165 0.13649 0.09153
|
|
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 -0.00531 0.00766 0.00863 0.02490 0.03098
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00583 0.01118 0.01532 0.04526 0.05908
|
|
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 -0.00889 0.01727 0.02365 0.06560 0.07766
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.01174 0.02037 0.02579 0.06387 0.06000
|
|
18 10D 0 -0.00009 0.00010 0.00008 -0.00004 -0.00058
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19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
21 10D+2 0.00040 -0.00057 -0.00061 -0.00107 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
23 11D 0 0.00030 -0.00047 -0.00058 -0.00187 -0.00273
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|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00075 -0.00133 -0.00165 -0.00287 0.00002
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 12D 0 0.00058 -0.00118 -0.00166 -0.00501 -0.00673
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29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00110 -0.00138 -0.00130 -0.00217 0.00040
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 13F 0 -0.00004 0.00007 0.00009 0.00008 -0.00022
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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36 13F+2 -0.00020 0.00033 0.00038 0.00076 0.00029
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 14F 0 -0.00008 0.00009 0.00007 0.00003 -0.00030
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|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 -0.00067 0.00098 0.00109 0.00225 0.00108
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|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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47 15G 0 0.00006 -0.00007 -0.00006 -0.00010 0.00002
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|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 0.00008 -0.00008 -0.00005 -0.00009 0.00000
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|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00001 0.00002 0.00005 0.00005
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|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00314 0.00503 0.00581 0.00972 -0.00141
|
|
57 2S -0.00745 0.01231 0.01454 0.02394 -0.00464
|
|
58 3S -0.00453 0.00901 0.01169 0.01531 -0.01592
|
|
59 4S 0.00058 -0.00110 -0.00153 -0.00538 -0.00861
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00032 -0.00047 -0.00051 -0.00089 0.00003
|
|
62 5PZ -0.00034 0.00055 0.00065 0.00135 0.00066
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00038 -0.00095 -0.00138 -0.00210 0.00090
|
|
65 6PZ -0.00070 0.00135 0.00177 0.00348 0.00127
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -0.00020 -0.00030 -0.00085 -0.00108 0.00117
|
|
68 7PZ -0.00031 0.00104 0.00169 0.00355 0.00199
|
|
69 8D 0 -0.00003 0.00005 0.00007 0.00017 0.00016
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|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
71 8D-1 0.00004 -0.00013 -0.00020 -0.00038 -0.00010
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|
72 8D+2 0.00001 -0.00004 -0.00008 -0.00011 0.00009
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|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
74 9D 0 -0.00009 0.00010 0.00009 0.00027 0.00036
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|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
76 9D-1 -0.00004 -0.00010 -0.00026 -0.00039 0.00021
|
|
77 9D+2 -0.00006 -0.00005 -0.00017 -0.00024 0.00013
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
79 10F 0 -0.00006 0.00004 0.00000 0.00002 0.00007
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|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 -0.00002 0.00002 0.00001 0.00001 -0.00001
|
|
82 10F+2 -0.00009 0.00006 0.00001 0.00005 0.00009
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00004 -0.00003 0.00001 -0.00001 -0.00005
|
|
86 3 H 1S -0.00314 0.00503 0.00581 0.00972 -0.00141
|
|
87 2S -0.00745 0.01231 0.01454 0.02394 -0.00464
|
|
88 3S -0.00453 0.00901 0.01169 0.01531 -0.01592
|
|
89 4S 0.00058 -0.00110 -0.00153 -0.00538 -0.00861
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00032 0.00047 0.00051 0.00089 -0.00003
|
|
92 5PZ -0.00034 0.00055 0.00065 0.00135 0.00066
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00038 0.00095 0.00138 0.00210 -0.00090
|
|
95 6PZ -0.00070 0.00135 0.00177 0.00348 0.00127
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00020 0.00030 0.00085 0.00108 -0.00117
|
|
98 7PZ -0.00031 0.00104 0.00169 0.00355 0.00199
|
|
99 8D 0 -0.00003 0.00005 0.00007 0.00017 0.00016
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00004 0.00013 0.00020 0.00038 0.00010
|
|
102 8D+2 0.00001 -0.00004 -0.00008 -0.00011 0.00009
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00009 0.00010 0.00009 0.00027 0.00036
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00004 0.00010 0.00026 0.00039 -0.00021
|
|
107 9D+2 -0.00006 -0.00005 -0.00017 -0.00024 0.00013
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 -0.00006 0.00004 0.00000 0.00002 0.00007
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00001
|
|
112 10F+2 -0.00009 0.00006 0.00001 0.00005 0.00009
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00004 0.00003 -0.00001 0.00001 0.00005
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.01327
|
|
8 6PZ 0.00000 0.00000 0.01811
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.02602 0.00000 0.00000 0.05103
|
|
11 7PZ 0.00000 0.00000 0.03528 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.02860 0.00000 0.00000 0.05609
|
|
14 8PZ 0.00000 0.00000 0.04420 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00928 0.00000 0.00000 0.01820
|
|
17 9PZ 0.00000 0.00000 0.02944 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00111 0.00000 0.00000 -0.00218
|
|
21 10D+2 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00323 0.00000 0.00000 -0.00634
|
|
26 11D+2 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00407 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00268 0.00000 0.00000 -0.00525
|
|
31 12D+2 0.00000 0.00000 0.00112 0.00000 0.00000
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|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
33 13F 0 0.00000 0.00000 -0.00022 0.00000 0.00000
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|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00008 0.00000 0.00000 0.00016
|
|
36 13F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 0.00000 0.00001 0.00000 0.00000 0.00001
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|
40 14F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 14F-1 0.00000 0.00013 0.00000 0.00000 0.00026
|
|
43 14F+2 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00020 0.00000 0.00000 0.00038
|
|
47 15G 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00005 0.00000 0.00000 0.00010
|
|
50 15G+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
54 15G+4 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00615 -0.00470 0.00000 0.01206
|
|
57 2S 0.00000 0.01643 -0.01258 0.00000 0.03221
|
|
58 3S 0.00000 0.02625 -0.01935 0.00000 0.05147
|
|
59 4S 0.00000 0.00924 -0.00558 0.00000 0.01811
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00018 0.00034 0.00000 -0.00035
|
|
62 5PZ 0.00000 0.00030 0.00010 0.00000 0.00060
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.00102 0.00153 0.00000 -0.00200
|
|
65 6PZ 0.00000 0.00150 -0.00014 0.00000 0.00294
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00143 0.00141 0.00000 -0.00281
|
|
68 7PZ 0.00000 0.00182 0.00046 0.00000 0.00358
|
|
69 8D 0 0.00000 0.00006 0.00008 0.00000 0.00012
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00013 0.00005 0.00000 -0.00026
|
|
72 8D+2 0.00000 -0.00004 0.00012 0.00000 -0.00008
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00013 0.00022 0.00000 0.00026
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
112 10F+2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00000
|
|
97 7PY 0.00000 0.00031
|
|
98 7PZ 0.00000 0.00020 0.00030
|
|
99 8D 0 0.00000 0.00000 0.00001 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00002 0.00002 0.00000 0.00000
|
|
102 8D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00009 0.00007 0.00000 0.00000
|
|
107 9D+2 0.00000 -0.00003 -0.00001 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
112 10F+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00003
|
|
107 9D+2 -0.00001 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40831
|
|
2 2S -0.28122 0.20858
|
|
3 3S -0.01979 0.04363 0.06137
|
|
4 4S -0.06864 0.10810 0.12595 0.26333
|
|
5 5S -0.03043 0.05063 0.06165 0.13649 0.09153
|
|
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 -0.00531 0.00766 0.00863 0.02490 0.03098
|
|
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 -0.00583 0.01118 0.01532 0.04526 0.05908
|
|
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 -0.00889 0.01727 0.02365 0.06560 0.07766
|
|
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 -0.01174 0.02037 0.02579 0.06387 0.06000
|
|
18 10D 0 -0.00009 0.00010 0.00008 -0.00004 -0.00058
|
|
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 0.00040 -0.00057 -0.00061 -0.00107 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00030 -0.00047 -0.00058 -0.00187 -0.00273
|
|
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 0.00075 -0.00133 -0.00165 -0.00287 0.00002
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00058 -0.00118 -0.00166 -0.00501 -0.00673
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00110 -0.00138 -0.00130 -0.00217 0.00040
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00004 0.00007 0.00009 0.00008 -0.00022
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00020 0.00033 0.00038 0.00076 0.00029
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00008 0.00009 0.00007 0.00003 -0.00030
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00067 0.00098 0.00109 0.00225 0.00108
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00006 -0.00007 -0.00006 -0.00010 0.00002
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00008 -0.00008 -0.00005 -0.00009 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00001 0.00002 0.00005 0.00005
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00314 0.00503 0.00581 0.00972 -0.00141
|
|
57 2S -0.00745 0.01231 0.01454 0.02394 -0.00464
|
|
58 3S -0.00453 0.00901 0.01169 0.01531 -0.01592
|
|
59 4S 0.00058 -0.00110 -0.00153 -0.00538 -0.00861
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00032 -0.00047 -0.00051 -0.00089 0.00003
|
|
62 5PZ -0.00034 0.00055 0.00065 0.00135 0.00066
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00038 -0.00095 -0.00138 -0.00210 0.00090
|
|
65 6PZ -0.00070 0.00135 0.00177 0.00348 0.00127
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -0.00020 -0.00030 -0.00085 -0.00108 0.00117
|
|
68 7PZ -0.00031 0.00104 0.00169 0.00355 0.00199
|
|
69 8D 0 -0.00003 0.00005 0.00007 0.00017 0.00016
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00004 -0.00013 -0.00020 -0.00038 -0.00010
|
|
72 8D+2 0.00001 -0.00004 -0.00008 -0.00011 0.00009
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00009 0.00010 0.00009 0.00027 0.00036
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00004 -0.00010 -0.00026 -0.00039 0.00021
|
|
77 9D+2 -0.00006 -0.00005 -0.00017 -0.00024 0.00013
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 -0.00006 0.00004 0.00000 0.00002 0.00007
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 -0.00002 0.00002 0.00001 0.00001 -0.00001
|
|
82 10F+2 -0.00009 0.00006 0.00001 0.00005 0.00009
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00004 -0.00003 0.00001 -0.00001 -0.00005
|
|
86 3 H 1S -0.00314 0.00503 0.00581 0.00972 -0.00141
|
|
87 2S -0.00745 0.01231 0.01454 0.02394 -0.00464
|
|
88 3S -0.00453 0.00901 0.01169 0.01531 -0.01592
|
|
89 4S 0.00058 -0.00110 -0.00153 -0.00538 -0.00861
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00032 0.00047 0.00051 0.00089 -0.00003
|
|
92 5PZ -0.00034 0.00055 0.00065 0.00135 0.00066
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00038 0.00095 0.00138 0.00210 -0.00090
|
|
95 6PZ -0.00070 0.00135 0.00177 0.00348 0.00127
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00020 0.00030 0.00085 0.00108 -0.00117
|
|
98 7PZ -0.00031 0.00104 0.00169 0.00355 0.00199
|
|
99 8D 0 -0.00003 0.00005 0.00007 0.00017 0.00016
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00004 0.00013 0.00020 0.00038 0.00010
|
|
102 8D+2 0.00001 -0.00004 -0.00008 -0.00011 0.00009
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00009 0.00010 0.00009 0.00027 0.00036
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00004 0.00010 0.00026 0.00039 -0.00021
|
|
107 9D+2 -0.00006 -0.00005 -0.00017 -0.00024 0.00013
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 -0.00006 0.00004 0.00000 0.00002 0.00007
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00002 -0.00002 -0.00001 -0.00001 0.00001
|
|
112 10F+2 -0.00009 0.00006 0.00001 0.00005 0.00009
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00004 0.00003 -0.00001 0.00001 0.00005
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.01327
|
|
8 6PZ 0.00000 0.00000 0.01811
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.02602 0.00000 0.00000 0.05103
|
|
11 7PZ 0.00000 0.00000 0.03528 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.02860 0.00000 0.00000 0.05609
|
|
14 8PZ 0.00000 0.00000 0.04420 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00928 0.00000 0.00000 0.01820
|
|
17 9PZ 0.00000 0.00000 0.02944 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00049 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00111 0.00000 0.00000 -0.00218
|
|
21 10D+2 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.00323 0.00000 0.00000 -0.00634
|
|
26 11D+2 0.00000 0.00000 0.00104 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00407 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.00268 0.00000 0.00000 -0.00525
|
|
31 12D+2 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00008 0.00000 0.00000 0.00016
|
|
36 13F+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
40 14F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00013 0.00000 0.00000 0.00026
|
|
43 14F+2 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00020 0.00000 0.00000 0.00038
|
|
47 15G 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00005 0.00000 0.00000 0.00010
|
|
50 15G+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
54 15G+4 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00615 -0.00470 0.00000 0.01206
|
|
57 2S 0.00000 0.01643 -0.01258 0.00000 0.03221
|
|
58 3S 0.00000 0.02625 -0.01935 0.00000 0.05147
|
|
59 4S 0.00000 0.00924 -0.00558 0.00000 0.01811
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00018 0.00034 0.00000 -0.00035
|
|
62 5PZ 0.00000 0.00030 0.00010 0.00000 0.00060
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.00102 0.00153 0.00000 -0.00200
|
|
65 6PZ 0.00000 0.00150 -0.00014 0.00000 0.00294
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00143 0.00141 0.00000 -0.00281
|
|
68 7PZ 0.00000 0.00182 0.00046 0.00000 0.00358
|
|
69 8D 0 0.00000 0.00006 0.00008 0.00000 0.00012
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00013 0.00005 0.00000 -0.00026
|
|
72 8D+2 0.00000 -0.00004 0.00012 0.00000 -0.00008
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00013 0.00022 0.00000 0.00026
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.00049 0.00032 0.00000 -0.00097
|
|
77 9D+2 0.00000 -0.00008 0.00020 0.00000 -0.00015
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.00002 0.00006 0.00000 -0.00004
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00007 -0.00001 0.00000 -0.00013
|
|
82 10F+2 0.00000 -0.00005 0.00006 0.00000 -0.00010
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 -0.00004 0.00000 -0.00001
|
|
86 3 H 1S 0.00000 -0.00615 -0.00470 0.00000 -0.01206
|
|
87 2S 0.00000 -0.01643 -0.01258 0.00000 -0.03221
|
|
88 3S 0.00000 -0.02625 -0.01935 0.00000 -0.05147
|
|
89 4S 0.00000 -0.00924 -0.00558 0.00000 -0.01811
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00018 -0.00034 0.00000 -0.00035
|
|
92 5PZ 0.00000 -0.00030 0.00010 0.00000 -0.00060
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 -0.00102 -0.00153 0.00000 -0.00200
|
|
95 6PZ 0.00000 -0.00150 -0.00014 0.00000 -0.00294
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 -0.00143 -0.00141 0.00000 -0.00281
|
|
98 7PZ 0.00000 -0.00182 0.00046 0.00000 -0.00358
|
|
99 8D 0 0.00000 -0.00006 0.00008 0.00000 -0.00012
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00013 -0.00005 0.00000 -0.00026
|
|
102 8D+2 0.00000 0.00004 0.00012 0.00000 0.00008
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00013 0.00022 0.00000 -0.00026
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.00049 -0.00032 0.00000 -0.00097
|
|
107 9D+2 0.00000 0.00008 0.00020 0.00000 0.00015
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00002 0.00006 0.00000 0.00004
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00003
|
|
107 9D+2 -0.00001 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81661
|
|
2 2S 0.46888 0.41716
|
|
3 3S -0.01329 -0.05585 0.12275
|
|
4 4S -0.02467 -0.08219 0.21545 0.52665
|
|
5 5S -0.00548 -0.02027 0.06842 0.23100 0.18307
|
|
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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00001 0.00057 0.00246 -0.00038
|
|
57 2S -0.00020 -0.00094 0.00526 0.01540 -0.00318
|
|
58 3S -0.00049 -0.00219 0.00818 0.01660 -0.01978
|
|
59 4S 0.00006 0.00026 -0.00106 -0.00620 -0.01368
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00001 0.00008 0.00016 0.00000
|
|
62 5PZ 0.00000 -0.00001 0.00009 0.00020 0.00004
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.00002 -0.00016 0.00066 0.00100 -0.00021
|
|
65 6PZ -0.00004 -0.00018 0.00071 0.00139 0.00025
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00003 -0.00011 0.00072 0.00098 -0.00067
|
|
68 7PZ -0.00004 -0.00032 0.00120 0.00272 0.00095
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00001 0.00004 0.00004 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00001 -0.00004 0.00018 0.00015 -0.00002
|
|
77 9D+2 0.00001 -0.00001 0.00007 0.00006 -0.00001
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 -0.00001 0.00057 0.00246 -0.00038
|
|
87 2S -0.00020 -0.00094 0.00526 0.01540 -0.00318
|
|
88 3S -0.00049 -0.00219 0.00818 0.01660 -0.01978
|
|
89 4S 0.00006 0.00026 -0.00106 -0.00620 -0.01368
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00001 0.00008 0.00016 0.00000
|
|
92 5PZ 0.00000 -0.00001 0.00009 0.00020 0.00004
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY -0.00002 -0.00016 0.00066 0.00100 -0.00021
|
|
95 6PZ -0.00004 -0.00018 0.00071 0.00139 0.00025
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00003 -0.00011 0.00072 0.00098 -0.00067
|
|
98 7PZ -0.00004 -0.00032 0.00120 0.00272 0.00095
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00004 0.00004 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00001 -0.00004 0.00018 0.00015 -0.00002
|
|
107 9D+2 0.00001 -0.00001 0.00007 0.00006 -0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.00000
|
|
7 6PY 0.00000 0.02654
|
|
8 6PZ 0.00000 0.00000 0.03621
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.03400 0.00000 0.00000 0.10206
|
|
11 7PZ 0.00000 0.00000 0.04610 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.01573 0.00000 0.00000 0.08142
|
|
14 8PZ 0.00000 0.00000 0.02430 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00163 0.00000 0.00000 0.01130
|
|
17 9PZ 0.00000 0.00000 0.00517 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00008 0.00005 0.00000 0.00228
|
|
57 2S 0.00000 0.00205 0.00132 0.00000 0.01542
|
|
58 3S 0.00000 0.00373 0.00231 0.00000 0.02386
|
|
59 4S 0.00000 0.00047 0.00024 0.00000 0.00339
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00001 0.00002 0.00000 0.00007
|
|
62 5PZ 0.00000 0.00001 0.00000 0.00000 0.00016
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00019 0.00034 0.00000 0.00073
|
|
65 6PZ 0.00000 0.00033 0.00001 0.00000 0.00169
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00009 0.00028 0.00000 0.00019
|
|
68 7PZ 0.00000 0.00036 0.00000 0.00000 0.00189
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00002 0.00000 0.00000 0.00007
|
|
72 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00003 0.00003 0.00000 0.00012
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00016 0.00007 0.00000 0.00042
|
|
77 9D+2 0.00000 0.00001 0.00005 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
82 10F+2 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00008 0.00005 0.00000 0.00228
|
|
87 2S 0.00000 0.00205 0.00132 0.00000 0.01542
|
|
88 3S 0.00000 0.00373 0.00231 0.00000 0.02386
|
|
89 4S 0.00000 0.00047 0.00024 0.00000 0.00339
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00001 0.00002 0.00000 0.00007
|
|
92 5PZ 0.00000 0.00001 0.00000 0.00000 0.00016
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00019 0.00034 0.00000 0.00073
|
|
95 6PZ 0.00000 0.00033 0.00001 0.00000 0.00169
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00009 0.00028 0.00000 0.00019
|
|
98 7PZ 0.00000 0.00036 0.00000 0.00000 0.00189
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00002 0.00000 0.00000 0.00007
|
|
102 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00003 0.00003 0.00000 0.00012
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00016 0.00007 0.00000 0.00042
|
|
107 9D+2 0.00000 0.00001 0.00005 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
112 10F+2 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.13766
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.12331
|
|
14 8PZ 0.12498 0.00000 0.00000 0.21611
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.02870 0.00000 0.00000
|
|
17 9PZ 0.03542 0.00000 0.00000 0.10386 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 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00149 0.00000 0.00534 0.00377 0.00000
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72 8D+2 0.00000 0.00000
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73 8D-2 0.00000 0.00000 0.00000
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74 9D 0 0.00000 0.00000 0.00000 0.00001
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75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
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77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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87 2S 0.00000 0.00000 0.00000 0.00003 0.00000
|
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88 3S 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00001 0.00000
|
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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94 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
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95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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97 7PY 0.00000 0.00000 0.00000 0.00001 0.00000
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98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
|
76 9D-1 0.00005
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77 9D+2 0.00000 0.00001
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78 9D-2 0.00000 0.00000 0.00000
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79 10F 0 0.00000 0.00000 0.00000 0.00000
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80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
88 3S 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
98 7PZ -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 3 H 1S 0.01043
|
|
87 2S 0.01964 0.07300
|
|
88 3S 0.01546 0.08524 0.16054
|
|
89 4S 0.00222 0.01474 0.04038 0.01634
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00003
|
|
92 5PZ 0.00000 0.00003
|
|
93 6PX 0.00000 0.00000 0.00000
|
|
94 6PY 0.00010 0.00000 0.00000 0.00057
|
|
95 6PZ 0.00000 0.00008 0.00000 0.00000 0.00046
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00004 0.00000 0.00000 0.00041 0.00000
|
|
98 7PZ 0.00000 0.00004 0.00000 0.00000 0.00036
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00000
|
|
97 7PY 0.00000 0.00061
|
|
98 7PZ 0.00000 0.00000 0.00060
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00005
|
|
107 9D+2 0.00000 0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.24069 0.62034 0.62034 0.00000
|
|
2 2S 0.72029 0.36014 0.36014 0.00000
|
|
3 3S 0.37093 0.18546 0.18546 0.00000
|
|
4 4S 0.93617 0.46809 0.46809 0.00000
|
|
5 5S 0.38338 0.19169 0.19169 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.09304 0.04652 0.04652 0.00000
|
|
8 6PZ 0.12132 0.06066 0.06066 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.32948 0.16474 0.16474 0.00000
|
|
11 7PZ 0.40898 0.20449 0.20449 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.44568 0.22284 0.22284 0.00000
|
|
14 8PZ 0.60874 0.30437 0.30437 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.11407 0.05703 0.05703 0.00000
|
|
17 9PZ 0.32143 0.16072 0.16072 0.00000
|
|
18 10D 0 0.00022 0.00011 0.00011 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00186 0.00093 0.00093 0.00000
|
|
21 10D+2 0.00039 0.00020 0.00020 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00171 0.00086 0.00086 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.01475 0.00737 0.00737 0.00000
|
|
26 11D+2 0.00289 0.00144 0.00144 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00503 0.00251 0.00251 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.01572 0.00786 0.00786 0.00000
|
|
31 12D+2 0.00347 0.00174 0.00174 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00007 0.00003 0.00003 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00005 0.00003 0.00003 0.00000
|
|
36 13F+2 0.00013 0.00006 0.00006 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00020 0.00010 0.00010 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00022 0.00011 0.00011 0.00000
|
|
43 14F+2 0.00053 0.00027 0.00027 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00024 -0.00012 -0.00012 0.00000
|
|
47 15G 0 0.00003 0.00002 0.00002 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00001 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.06702 0.03351 0.03351 0.00000
|
|
57 2S 0.30570 0.15285 0.15285 0.00000
|
|
58 3S 0.45410 0.22705 0.22705 0.00000
|
|
59 4S 0.06607 0.03303 0.03303 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00098 0.00049 0.00049 0.00000
|
|
62 5PZ 0.00083 0.00042 0.00042 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00807 0.00404 0.00404 0.00000
|
|
65 6PZ 0.00699 0.00349 0.00349 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00463 0.00232 0.00232 0.00000
|
|
68 7PZ 0.01198 0.00599 0.00599 0.00000
|
|
69 8D 0 0.00009 0.00004 0.00004 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00020 0.00010 0.00010 0.00000
|
|
72 8D+2 0.00011 0.00005 0.00005 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00094 0.00047 0.00047 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00091 0.00046 0.00046 0.00000
|
|
77 9D+2 0.00055 0.00027 0.00027 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00004 0.00002 0.00002 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00008 0.00004 0.00004 0.00000
|
|
82 10F+2 0.00006 0.00003 0.00003 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
86 3 H 1S 0.06702 0.03351 0.03351 0.00000
|
|
87 2S 0.30570 0.15285 0.15285 0.00000
|
|
88 3S 0.45410 0.22705 0.22705 0.00000
|
|
89 4S 0.06607 0.03303 0.03303 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00098 0.00049 0.00049 0.00000
|
|
92 5PZ 0.00083 0.00042 0.00042 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00807 0.00404 0.00404 0.00000
|
|
95 6PZ 0.00699 0.00349 0.00349 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00463 0.00232 0.00232 0.00000
|
|
98 7PZ 0.01198 0.00599 0.00599 0.00000
|
|
99 8D 0 0.00009 0.00004 0.00004 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00020 0.00010 0.00010 0.00000
|
|
102 8D+2 0.00011 0.00005 0.00005 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00094 0.00047 0.00047 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00091 0.00046 0.00046 0.00000
|
|
107 9D+2 0.00055 0.00027 0.00027 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00004 0.00002 0.00002 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00008 0.00004 0.00004 0.00000
|
|
112 10F+2 0.00006 0.00003 0.00003 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00003 0.00002 0.00002 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 C 5.420830 0.360209 0.360209
|
|
2 H 0.360209 0.620131 -0.050964
|
|
3 H 0.360209 -0.050964 0.620131
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 C 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.141248 0.000000
|
|
2 H 0.070624 0.000000
|
|
3 H 0.070624 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 25.2221
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.8987 Tot= 1.8987
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.3873 YY= -7.2406 ZZ= -9.5347
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3335 YY= 0.4803 ZZ= -1.8139
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.5201 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.6890 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.5193 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -5.9516 YYYY= -14.8021 ZZZZ= -18.0341 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.7079 XXZZ= -4.0101 YYZZ= -5.0648
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.989546625603D+00 E-N=-1.023269937531D+02 KE= 3.884363629971D+01
|
|
Symmetry A1 KE= 3.689379148322D+01
|
|
Symmetry A2 KE= 6.033305386464D-35
|
|
Symmetry B1 KE= 7.067278315004D-33
|
|
Symmetry B2 KE= 1.949844816490D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.294550 16.041961
|
|
2 (A1)--O -0.890669 1.253496
|
|
3 (B2)--O -0.557656 0.974922
|
|
4 (A1)--O -0.399476 1.151439
|
|
5 (B1)--V 0.041868 0.671934
|
|
6 (A1)--V 0.121676 0.324981
|
|
7 (B2)--V 0.188069 0.383709
|
|
8 (B2)--V 0.289968 0.396006
|
|
9 (A1)--V 0.325797 0.572563
|
|
10 (B1)--V 0.381240 1.013144
|
|
11 (A1)--V 0.432187 0.728238
|
|
12 (A1)--V 0.494242 1.172226
|
|
13 (B2)--V 0.513325 1.186025
|
|
14 (A1)--V 0.564816 0.815611
|
|
15 (A2)--V 0.571329 0.738964
|
|
16 (B1)--V 0.596325 0.765138
|
|
17 (A1)--V 0.799048 0.938874
|
|
18 (B2)--V 0.848411 0.940621
|
|
19 (B2)--V 0.860862 1.094868
|
|
20 (A2)--V 0.892049 0.961598
|
|
21 (B1)--V 0.915465 1.057391
|
|
22 (A1)--V 0.977327 1.138229
|
|
23 (B2)--V 1.131337 1.622698
|
|
24 (A1)--V 1.136023 1.707204
|
|
25 (A1)--V 1.442757 2.103099
|
|
26 (B2)--V 1.455124 1.931705
|
|
27 (B1)--V 1.540894 2.879463
|
|
28 (A1)--V 1.638440 2.747145
|
|
29 (B1)--V 1.785386 1.987068
|
|
30 (A1)--V 1.845829 2.320177
|
|
31 (B2)--V 1.857279 2.704959
|
|
32 (A2)--V 1.918375 2.447705
|
|
33 (B1)--V 1.977375 2.498027
|
|
34 (A1)--V 2.029693 2.659467
|
|
35 (B2)--V 2.043432 2.341968
|
|
36 (A1)--V 2.108420 2.516161
|
|
37 (B2)--V 2.121250 2.435884
|
|
38 (B1)--V 2.147769 2.406252
|
|
39 (A2)--V 2.174851 2.414300
|
|
40 (A1)--V 2.285334 3.459612
|
|
41 (A2)--V 2.380934 2.534705
|
|
42 (B2)--V 2.431015 2.703064
|
|
43 (A1)--V 2.439982 2.649267
|
|
44 (B1)--V 2.618119 2.865463
|
|
45 (B2)--V 2.620319 3.047737
|
|
46 (A1)--V 2.650606 3.294677
|
|
47 (A2)--V 2.663021 2.883467
|
|
48 (B1)--V 2.749094 2.898203
|
|
49 (A1)--V 2.827425 3.062318
|
|
50 (B2)--V 2.952535 3.126602
|
|
51 (B2)--V 3.311929 3.562983
|
|
52 (B1)--V 3.412500 3.863688
|
|
53 (B2)--V 3.452435 3.980405
|
|
54 (A1)--V 3.470199 4.319677
|
|
55 (A2)--V 3.500158 3.878984
|
|
56 (A1)--V 3.670472 4.478673
|
|
57 (A1)--V 3.828303 4.714230
|
|
58 (B2)--V 3.899638 4.889051
|
|
59 (B1)--V 5.077448 5.517215
|
|
60 (A1)--V 5.133885 5.700484
|
|
61 (A2)--V 5.240178 5.671057
|
|
62 (A1)--V 5.304925 5.891397
|
|
63 (B2)--V 5.328021 6.365039
|
|
64 (B1)--V 5.491849 8.899622
|
|
65 (A1)--V 5.574038 7.562112
|
|
66 (A2)--V 5.648034 6.603211
|
|
67 (B2)--V 5.744399 6.790286
|
|
68 (B1)--V 5.764379 6.807721
|
|
69 (A2)--V 5.978807 6.685101
|
|
70 (A1)--V 6.039474 7.988426
|
|
71 (B1)--V 6.077708 6.765638
|
|
72 (B2)--V 6.149590 6.837925
|
|
73 (B1)--V 6.174311 7.725503
|
|
74 (B2)--V 6.194711 7.593830
|
|
75 (A1)--V 6.254446 7.252122
|
|
76 (A2)--V 6.310600 6.592847
|
|
77 (A1)--V 6.398111 7.332918
|
|
78 (B2)--V 6.416297 7.241194
|
|
79 (B1)--V 6.456734 7.024565
|
|
80 (A1)--V 6.504450 7.366513
|
|
81 (B2)--V 6.513966 7.533422
|
|
82 (A1)--V 6.684681 8.231054
|
|
83 (B2)--V 6.829094 8.854041
|
|
84 (B1)--V 6.860559 8.521276
|
|
85 (A2)--V 6.950594 8.512214
|
|
86 (A1)--V 7.034466 8.697490
|
|
87 (B2)--V 7.335402 7.863268
|
|
88 (A2)--V 7.490064 7.839800
|
|
89 (A1)--V 7.670516 8.334069
|
|
90 (B1)--V 7.682796 8.347065
|
|
91 (A2)--V 7.808959 8.600788
|
|
92 (B2)--V 7.821084 8.589174
|
|
93 (A1)--V 7.882098 8.879814
|
|
94 (B1)--V 7.894326 8.584431
|
|
95 (B2)--V 7.978913 8.831392
|
|
96 (A1)--V 8.070474 8.892430
|
|
97 (B1)--V 8.344984 8.853359
|
|
98 (A2)--V 8.380867 8.885855
|
|
99 (A1)--V 8.469555 9.116666
|
|
100 (B2)--V 8.504162 9.099262
|
|
101 (A1)--V 8.606535 9.371658
|
|
102 (A1)--V 8.692452 10.063364
|
|
103 (A2)--V 8.795049 9.351589
|
|
104 (B1)--V 8.833691 9.498191
|
|
105 (B2)--V 8.851693 10.391485
|
|
106 (B2)--V 9.287223 9.988688
|
|
107 (A1)--V 9.883599 11.069653
|
|
108 (B1)--V 9.885619 11.141313
|
|
109 (B2)--V 9.975071 11.259556
|
|
110 (A2)--V 10.030732 10.830801
|
|
111 (A1)--V 10.368343 11.768015
|
|
112 (B2)--V 10.440395 11.394490
|
|
113 (A1)--V 11.134073 14.515686
|
|
114 (B2)--V 12.489707 15.391841
|
|
115 (A1)--V 24.171253 54.257061
|
|
Total kinetic energy from orbitals= 3.884363629971D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sun Mar 31 08:20:04 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\C1H2\LOOS\31-Mar-2019\0\
|
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,
|
|
1\C\H,1,1.11792921\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD
|
|
.01\State=1-A1\HF=-38.8944827\MP2=-39.0691907\MP3=-39.0885968\PUHF=-38
|
|
.8944827\PMP2-0=-39.0691907\MP4SDQ=-39.0915593\CCSD=-39.0935672\CCSD(T
|
|
)=-39.0993038\RMSD=8.579e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
|
|
|
|
|
A people that values its privileges above its principles soon loses both.
|
|
-- Dwight D. Eisenhower
|
|
Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds.
|
|
File lengths (MBytes): RWF= 158 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sun Mar 31 08:20:04 2019.
|