6390 lines
426 KiB
Plaintext
6390 lines
426 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=C2H6.inp
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Output=C2H6.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6903.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6904.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 14:37:03 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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C 1 AA
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H 1 AH 2 HAA
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H 1 AH 2 HAA 3 120. 0
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H 1 AH 2 HAA 3 -120. 0
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H 2 AH 1 HAA 3 180. 0
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H 2 AH 1 HAA 6 120. 0
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H 2 AH 1 HAA 6 -120. 0
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Variables:
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AA 1.53004
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AH 1.09485
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HAA 111.37414
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NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8
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IAtWgt= 12 12 1 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.530036
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3 1 0 1.019544 0.000000 -0.399024
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4 1 0 -0.509772 -0.882951 -0.399024
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5 1 0 -0.509772 0.882951 -0.399024
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6 1 0 -1.019544 0.000000 1.929061
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7 1 0 0.509772 -0.882951 1.929061
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8 1 0 0.509772 0.882951 1.929061
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.530036 0.000000
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3 H 1.094847 2.181913 0.000000
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4 H 1.094847 2.181913 1.765902 0.000000
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5 H 1.094847 2.181913 1.765902 1.765902 0.000000
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6 H 2.181913 1.094847 3.094812 2.541545 2.541545
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7 H 2.181913 1.094847 2.541545 2.541545 3.094812
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8 H 2.181913 1.094847 2.541545 3.094812 2.541545
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6 7 8
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6 H 0.000000
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7 H 1.765902 0.000000
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8 H 1.765902 1.765902 0.000000
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Stoichiometry C2H6
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Framework group D3D[C3(C.C),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
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Largest concise Abelian subgroup C2H NOp 4
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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 0.765018
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2 6 0 0.000000 0.000000 -0.765018
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3 1 0 0.000000 1.019544 1.164042
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4 1 0 -0.882951 -0.509772 1.164042
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5 1 0 0.882951 -0.509772 1.164042
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6 1 0 0.000000 -1.019544 -1.164042
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7 1 0 -0.882951 0.509772 -1.164042
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8 1 0 0.882951 0.509772 -1.164042
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---------------------------------------------------------------------
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Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
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Leave Link 202 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 4 primitive shells out of 92 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
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0.1596000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
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0.4690000000D-01 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533
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0.1517000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533
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0.4041000000D-01 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533
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0.5500000000D+00 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533
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0.1510000000D+00 0.1000000000D+01
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Atom C2 Shell 10 S 7 bf 24 - 24 0.000000000000 0.000000000000 -1.445674818533
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0.6665000000D+04 0.6935163173D-03
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0.1000000000D+04 0.5341502433D-02
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0.2280000000D+03 0.2713667141D-01
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0.6471000000D+02 0.1019923853D+00
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0.2106000000D+02 0.2755086365D+00
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0.7495000000D+01 0.4510864331D+00
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0.2797000000D+01 0.2875657448D+00
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Atom C2 Shell 11 S 7 bf 25 - 25 0.000000000000 0.000000000000 -1.445674818533
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0.6665000000D+04 0.7733547404D-05
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0.2280000000D+03 0.2780721367D-03
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0.6471000000D+02 -0.2578756542D-02
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0.2106000000D+02 -0.8950876838D-02
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0.7495000000D+01 -0.1060588547D+00
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0.2797000000D+01 -0.1315176856D+00
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0.5215000000D+00 0.1099486598D+01
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Atom C2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.445674818533
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0.1596000000D+00 0.1000000000D+01
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Atom C2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 -1.445674818533
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0.4690000000D-01 0.1000000000D+01
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Atom C2 Shell 14 P 3 bf 28 - 30 0.000000000000 0.000000000000 -1.445674818533
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0.9439000000D+01 0.5697925159D-01
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0.2002000000D+01 0.3132072115D+00
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0.5456000000D+00 0.7603767417D+00
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Atom C2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -1.445674818533
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0.1517000000D+00 0.1000000000D+01
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Atom C2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -1.445674818533
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0.4041000000D-01 0.1000000000D+01
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Atom C2 Shell 17 D 1 bf 37 - 41 0.000000000000 0.000000000000 -1.445674818533
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0.5500000000D+00 0.1000000000D+01
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Atom C2 Shell 18 D 1 bf 42 - 46 0.000000000000 0.000000000000 -1.445674818533
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0.1510000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 47 - 47 0.000000000000 1.926659236075 2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 20 S 1 bf 48 - 48 0.000000000000 1.926659236075 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 49 - 49 0.000000000000 1.926659236075 2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 50 - 52 0.000000000000 1.926659236075 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 53 - 55 0.000000000000 1.926659236075 2.199721355249
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 3 bf 56 - 56 -1.668535842877 -0.963329618038 2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H4 Shell 25 S 1 bf 57 - 57 -1.668535842877 -0.963329618038 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 26 S 1 bf 58 - 58 -1.668535842877 -0.963329618038 2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 59 - 61 -1.668535842877 -0.963329618038 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 28 P 1 bf 62 - 64 -1.668535842877 -0.963329618038 2.199721355249
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 29 S 3 bf 65 - 65 1.668535842877 -0.963329618038 2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H5 Shell 30 S 1 bf 66 - 66 1.668535842877 -0.963329618038 2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 31 S 1 bf 67 - 67 1.668535842877 -0.963329618038 2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 32 P 1 bf 68 - 70 1.668535842877 -0.963329618038 2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 33 P 1 bf 71 - 73 1.668535842877 -0.963329618038 2.199721355249
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0.1410000000D+00 0.1000000000D+01
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Atom H6 Shell 34 S 3 bf 74 - 74 0.000000000000 -1.926659236075 -2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H6 Shell 35 S 1 bf 75 - 75 0.000000000000 -1.926659236075 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H6 Shell 36 S 1 bf 76 - 76 0.000000000000 -1.926659236075 -2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H6 Shell 37 P 1 bf 77 - 79 0.000000000000 -1.926659236075 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H6 Shell 38 P 1 bf 80 - 82 0.000000000000 -1.926659236075 -2.199721355249
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0.1410000000D+00 0.1000000000D+01
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Atom H7 Shell 39 S 3 bf 83 - 83 -1.668535842877 0.963329618038 -2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H7 Shell 40 S 1 bf 84 - 84 -1.668535842877 0.963329618038 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H7 Shell 41 S 1 bf 85 - 85 -1.668535842877 0.963329618038 -2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H7 Shell 42 P 1 bf 86 - 88 -1.668535842877 0.963329618038 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H7 Shell 43 P 1 bf 89 - 91 -1.668535842877 0.963329618038 -2.199721355249
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0.1410000000D+00 0.1000000000D+01
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Atom H8 Shell 44 S 3 bf 92 - 92 1.668535842877 0.963329618038 -2.199721355249
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H8 Shell 45 S 1 bf 93 - 93 1.668535842877 0.963329618038 -2.199721355249
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0.1220000000D+00 0.1000000000D+01
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Atom H8 Shell 46 S 1 bf 94 - 94 1.668535842877 0.963329618038 -2.199721355249
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0.2974000000D-01 0.1000000000D+01
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Atom H8 Shell 47 P 1 bf 95 - 97 1.668535842877 0.963329618038 -2.199721355249
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0.7270000000D+00 0.1000000000D+01
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Atom H8 Shell 48 P 1 bf 98 - 100 1.668535842877 0.963329618038 -2.199721355249
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0.1410000000D+00 0.1000000000D+01
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There are 34 symmetry adapted cartesian basis functions of AG symmetry.
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There are 18 symmetry adapted cartesian basis functions of BG symmetry.
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There are 18 symmetry adapted cartesian basis functions of AU symmetry.
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There are 34 symmetry adapted cartesian basis functions of BU symmetry.
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There are 32 symmetry adapted basis functions of AG symmetry.
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There are 18 symmetry adapted basis functions of BG symmetry.
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There are 18 symmetry adapted basis functions of AU symmetry.
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There are 32 symmetry adapted basis functions of BU symmetry.
|
|
100 basis functions, 152 primitive gaussians, 104 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 42.1422241030 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 100 RedAO= T EigKep= 1.71D-04 NBF= 32 18 18 32
|
|
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 32 18 18 32
|
|
Leave Link 302 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 14:37:04 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -79.5043924932782
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (A2U) (EG)
|
|
(EG) (EU) (EU) (A1G) (A2U) (EU) (EU) (EG) (EG)
|
|
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (EU)
|
|
(EU) (A1U) (A2U) (EG) (EG) (EU) (EU) (A1G) (EG)
|
|
(EG) (A2U) (A2G) (EG) (EG) (A1G) (EU) (EU) (A2U)
|
|
(EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU)
|
|
(EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
|
|
(A1U) (A2G) (A1G) (EG) (EG) (A1G) (EU) (EU) (EG)
|
|
(EG) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
|
|
(EU) (EG) (EG) (A2U) (A1G) (EG) (EG) (A2U) (EU)
|
|
(EU)
|
|
The electronic state of the initial guess is 1-A1G.
|
|
Leave Link 401 at Fri Apr 5 14:37:05 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16034220.
|
|
IVT= 53250 IEndB= 53250 NGot= 33554432 MDV= 27058705
|
|
LenX= 27058705 LenY= 27047448
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -79.0577015354284
|
|
DIIS: error= 5.07D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -79.0577015354284 IErMin= 1 ErrMin= 5.07D-02
|
|
ErrMax= 5.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 4.93D-01 WtEn= 5.07D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.488 Goal= None Shift= 0.000
|
|
GapD= 0.488 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.64D-03 MaxDP=1.24D-01 OVMax= 1.39D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -79.2027954130541 Delta-E= -0.145093877626 Rises=F Damp=F
|
|
DIIS: error= 3.43D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -79.2027954130541 IErMin= 2 ErrMin= 3.43D-02
|
|
ErrMax= 3.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-02 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 6.57D-01 WtEn= 3.43D-01
|
|
Coeff-Com: 0.275D+00 0.725D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.181D+00 0.819D+00
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
RMSDP=1.78D-03 MaxDP=3.35D-02 DE=-1.45D-01 OVMax= 6.35D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -79.2355013778026 Delta-E= -0.032705964748 Rises=F Damp=F
|
|
DIIS: error= 4.96D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -79.2355013778026 IErMin= 3 ErrMin= 4.96D-03
|
|
ErrMax= 4.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.36D-02
|
|
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.96D-02
|
|
Coeff-Com: -0.336D-01 0.113D+00 0.921D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.319D-01 0.107D+00 0.925D+00
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=3.54D-04 MaxDP=7.97D-03 DE=-3.27D-02 OVMax= 1.15D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -79.2371595615054 Delta-E= -0.001658183703 Rises=F Damp=F
|
|
DIIS: error= 1.06D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -79.2371595615054 IErMin= 4 ErrMin= 1.06D-03
|
|
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.45D-03
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
|
|
Coeff-Com: 0.105D-02-0.380D-01-0.157D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.104D-02-0.376D-01-0.155D+00 0.119D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=6.77D-05 MaxDP=8.86D-04 DE=-1.66D-03 OVMax= 3.48D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -79.2372012754332 Delta-E= -0.000041713928 Rises=F Damp=F
|
|
DIIS: error= 1.58D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -79.2372012754332 IErMin= 5 ErrMin= 1.58D-04
|
|
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-07 BMatP= 1.62D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
|
|
Coeff-Com: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.146D-02-0.195D-02-0.272D-01-0.166D+00 0.119D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=2.04D-05 MaxDP=3.08D-04 DE=-4.17D-05 OVMax= 8.44D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -79.2372032469355 Delta-E= -0.000001971502 Rises=F Damp=F
|
|
DIIS: error= 8.30D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -79.2372032469355 IErMin= 6 ErrMin= 8.30D-06
|
|
ErrMax= 8.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 6.72D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01
|
|
Coeff: -0.296D-03 0.646D-03 0.740D-02 0.273D-01-0.278D+00 0.124D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=2.39D-06 MaxDP=3.08D-05 DE=-1.97D-06 OVMax= 5.99D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -79.2372032590564 Delta-E= -0.000000012121 Rises=F Damp=F
|
|
DIIS: error= 7.60D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -79.2372032590564 IErMin= 7 ErrMin= 7.60D-07
|
|
ErrMax= 7.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-11 BMatP= 4.96D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00
|
|
Coeff-Com: 0.127D+01
|
|
Coeff: 0.609D-04-0.144D-03-0.164D-02-0.540D-02 0.605D-01-0.320D+00
|
|
Coeff: 0.127D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=3.49D-07 MaxDP=4.03D-06 DE=-1.21D-08 OVMax= 4.07D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -79.2372032591675 Delta-E= -0.000000000111 Rises=F Damp=F
|
|
DIIS: error= 1.18D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -79.2372032591675 IErMin= 8 ErrMin= 1.18D-07
|
|
ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-13 BMatP= 4.61D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01
|
|
Coeff-Com: -0.326D+00 0.127D+01
|
|
Coeff: -0.134D-04 0.309D-04 0.367D-03 0.110D-02-0.130D-01 0.698D-01
|
|
Coeff: -0.326D+00 0.127D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=3.48D-08 MaxDP=3.68D-07 DE=-1.11D-10 OVMax= 7.80D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -79.2372032591695 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 2.22D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -79.2372032591695 IErMin= 9 ErrMin= 2.22D-08
|
|
ErrMax= 2.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-14 BMatP= 7.29D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02
|
|
Coeff-Com: 0.324D-01-0.286D+00 0.126D+01
|
|
Coeff: 0.101D-05-0.168D-05-0.283D-04-0.932D-04 0.108D-02-0.552D-02
|
|
Coeff: 0.324D-01-0.286D+00 0.126D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=5.23D-09 MaxDP=6.37D-08 DE=-2.00D-12 OVMax= 2.15D-07
|
|
|
|
SCF Done: E(ROHF) = -79.2372032592 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.52D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 7.908680192563D+01 PE=-2.679160829958D+02 EE= 6.744985370799D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 14:37:06 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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: 1 100
|
|
NBasis= 100 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
|
NROrb= 100 NOA= 9 NOB= 9 NVA= 91 NVB= 91
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.24997086D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.24997086D+02
|
|
|
|
Singles contribution to E2= -0.4793061055D-15
|
|
Leave Link 801 at Fri Apr 5 14:37:07 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 33125708
|
|
LASXX= 1060945 LTotXX= 1060945 LenRXX= 2166431
|
|
LTotAB= 1105486 MaxLAS= 1886400 LenRXY= 0
|
|
NonZer= 3227376 LenScr= 5308416 LnRSAI= 1886400
|
|
LnScr1= 3276800 LExtra= 0 Total= 12638047
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 9 LenV= 33125708
|
|
LASXX= 1060945 LTotXX= 1060945 LenRXX= 1975443
|
|
LTotAB= 914498 MaxLAS= 1886400 LenRXY= 0
|
|
NonZer= 3036388 LenScr= 5046272 LnRSAI= 1886400
|
|
LnScr1= 3276800 LExtra= 0 Total= 12184915
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1193241801D-01 E2= -0.3364305298D-01
|
|
alpha-beta T2 = 0.8387553856D-01 E2= -0.2525240469D+00
|
|
beta-beta T2 = 0.1193241801D-01 E2= -0.3364305298D-01
|
|
ANorm= 0.1052492458D+01
|
|
E2 = -0.3198101528D+00 EUMP2 = -0.79557013412012D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.79237203259D+02 E(PMP2)= -0.79557013412D+02
|
|
Leave Link 804 at Fri Apr 5 14:37:09 2019, MaxMem= 33554432 cpu: 2.0
|
|
(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=15982924.
|
|
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
MP4(R+Q)= 0.38294528D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 6.9156014D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3138207184
|
|
E3= -0.32190782D-01 EROMP3= -0.79589204194D+02
|
|
E4(SDQ)= -0.38344544D-02 ROMP4(SDQ)= -0.79593038649D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.31370641 E(Corr)= -79.550909666
|
|
NORM(A)= 0.10503402D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 4.5232649D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3195109683
|
|
DE(Corr)= -0.34536422 E(CORR)= -79.582567480 Delta=-3.17D-02
|
|
NORM(A)= 0.10521815D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 3.9255358D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3402782208
|
|
DE(Corr)= -0.34679488 E(CORR)= -79.583998138 Delta=-1.43D-03
|
|
NORM(A)= 0.10602030D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.7864633D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3611715668
|
|
DE(Corr)= -0.35194846 E(CORR)= -79.589151723 Delta=-5.15D-03
|
|
NORM(A)= 0.10701770D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 5.3752635D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3568140970
|
|
DE(Corr)= -0.35745747 E(CORR)= -79.594660727 Delta=-5.51D-03
|
|
NORM(A)= 0.10680452D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.6007506D-03 conv= 1.00D-05.
|
|
RLE energy= -0.3562117855
|
|
DE(Corr)= -0.35636175 E(CORR)= -79.593565005 Delta= 1.10D-03
|
|
NORM(A)= 0.10677534D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.3398641D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3562151548
|
|
DE(Corr)= -0.35621263 E(CORR)= -79.593415889 Delta= 1.49D-04
|
|
NORM(A)= 0.10677560D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.9950088D-04 conv= 1.00D-05.
|
|
RLE energy= -0.3562139941
|
|
DE(Corr)= -0.35621499 E(CORR)= -79.593418252 Delta=-2.36D-06
|
|
NORM(A)= 0.10677545D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.0454382D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3562139990
|
|
DE(Corr)= -0.35621387 E(CORR)= -79.593417129 Delta= 1.12D-06
|
|
NORM(A)= 0.10677546D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 1.7228220D-05 conv= 1.00D-05.
|
|
RLE energy= -0.3562139856
|
|
DE(Corr)= -0.35621398 E(CORR)= -79.593417242 Delta=-1.13D-07
|
|
NORM(A)= 0.10677545D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36.
|
|
Norm of the A-vectors is 6.1629840D-06 conv= 1.00D-05.
|
|
RLE energy= -0.3562139428
|
|
DE(Corr)= -0.35621396 E(CORR)= -79.593417219 Delta= 2.23D-08
|
|
NORM(A)= 0.10677545D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.23D-08 Conv= 1.00D-07 ErrA1= 6.16D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.26D-02
|
|
Time for triples= 283.76 seconds.
|
|
T4(CCSD)= -0.10055532D-01
|
|
T5(CCSD)= 0.21275880D-03
|
|
CCSD(T)= -0.79603259992D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 321.0
|
|
(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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
|
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
|
|
(A2U) (A1G) (EU) (EU) (A2U) (EG) (EG) (EU) (EU)
|
|
(EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (EU)
|
|
(EU) (A1U) (EG) (EG) (A2U) (A1G) (A2G) (EU) (EU)
|
|
(EG) (EG) (EG) (EG) (A2U) (A1G) (EU) (EU) (A2U)
|
|
(EU) (EU) (EG) (EG) (EG) (EG) (A1G) (A2U) (EU)
|
|
(EU) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
|
|
(A1U) (A1G) (A2G) (EG) (EG) (EU) (EU) (A1G) (EG)
|
|
(EG) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U) (EU)
|
|
(EU) (EG) (EG) (A2U) (A1G) (A2U) (EG) (EG) (EU)
|
|
(EU)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400
|
|
Alpha occ. eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474
|
|
Alpha virt. eigenvalues -- 0.03840 0.05094 0.05369 0.05369 0.08253
|
|
Alpha virt. eigenvalues -- 0.08253 0.12419 0.14314 0.14314 0.15162
|
|
Alpha virt. eigenvalues -- 0.17502 0.17698 0.17698 0.20630 0.29561
|
|
Alpha virt. eigenvalues -- 0.29561 0.29998 0.29998 0.37708 0.37708
|
|
Alpha virt. eigenvalues -- 0.38128 0.38864 0.42010 0.42613 0.42613
|
|
Alpha virt. eigenvalues -- 0.46192 0.48164 0.48164 0.48464 0.54857
|
|
Alpha virt. eigenvalues -- 0.54857 0.58032 0.58112 0.58787 0.61441
|
|
Alpha virt. eigenvalues -- 0.61441 0.63101 0.63101 0.65733 0.65733
|
|
Alpha virt. eigenvalues -- 0.71721 0.72394 0.73247 0.73247 0.74325
|
|
Alpha virt. eigenvalues -- 0.79902 0.79902 0.90554 0.90554 1.02467
|
|
Alpha virt. eigenvalues -- 1.02467 1.11229 1.15094 1.21835 1.21835
|
|
Alpha virt. eigenvalues -- 1.27246 1.36400 1.44887 1.44887 1.51953
|
|
Alpha virt. eigenvalues -- 1.51953 1.78582 1.78582 1.89925 1.91055
|
|
Alpha virt. eigenvalues -- 1.91303 1.94700 1.94700 2.03940 2.03940
|
|
Alpha virt. eigenvalues -- 2.10630 2.19262 2.19262 2.20141 2.24808
|
|
Alpha virt. eigenvalues -- 2.24808 2.25963 2.25963 2.44911 2.49094
|
|
Alpha virt. eigenvalues -- 2.61725 2.61725 2.68304 2.68304 2.83707
|
|
Alpha virt. eigenvalues -- 2.87812 2.92547 2.94549 2.94549 3.13483
|
|
Alpha virt. eigenvalues -- 3.13483
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
|
|
Eigenvalues -- -11.22044 -11.21986 -1.01681 -0.84113 -0.59400
|
|
1 1 C 1S 0.70535 0.70555 -0.14092 -0.11977 0.00000
|
|
2 2S 0.01472 0.01517 0.27667 0.25468 0.00000
|
|
3 3S -0.01901 -0.03061 0.10901 0.04329 0.00000
|
|
4 4S -0.00573 -0.00863 0.00175 0.12210 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.30318
|
|
7 5PZ -0.00009 0.00017 -0.06270 0.12161 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.11657
|
|
10 6PZ -0.00201 0.01291 -0.06803 0.11130 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00483
|
|
13 7PZ -0.00018 0.00214 -0.01252 -0.03132 0.00000
|
|
14 8D 0 -0.00023 -0.00013 0.01549 -0.01540 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.01537
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00054 -0.00320 0.01192 -0.01293 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01638
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.03384
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.70535 -0.70555 -0.14092 0.11977 0.00000
|
|
25 2S 0.01472 -0.01517 0.27667 -0.25468 0.00000
|
|
26 3S -0.01901 0.03061 0.10901 -0.04329 0.00000
|
|
27 4S -0.00573 0.00863 0.00175 -0.12210 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.30318
|
|
30 5PZ 0.00009 0.00017 0.06270 0.12161 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.11657
|
|
33 6PZ 0.00201 0.01291 0.06803 0.11130 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00483
|
|
36 7PZ 0.00018 0.00214 0.01252 -0.03132 0.00000
|
|
37 8D 0 -0.00023 0.00013 0.01549 0.01540 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.01537
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00054 0.00320 0.01192 0.01293 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.01638
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.03384
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00021 0.00037 0.12097 0.16197 0.24599
|
|
48 2S 0.00652 0.00198 0.02704 0.02482 0.12331
|
|
49 3S 0.00065 -0.00012 0.00084 0.00512 0.00014
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 4PY 0.00020 0.00018 -0.01603 -0.01866 -0.01159
|
|
52 4PZ 0.00007 -0.00003 -0.00637 -0.00497 -0.00736
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 5PY -0.00166 -0.00081 -0.01028 -0.00677 -0.01047
|
|
55 5PZ -0.00101 -0.00067 0.00675 -0.00849 0.00907
|
|
56 4 H 1S 0.00021 0.00037 0.12097 0.16197 -0.12299
|
|
57 2S 0.00652 0.00198 0.02704 0.02482 -0.06166
|
|
58 3S 0.00065 -0.00012 0.00084 0.00512 -0.00007
|
|
59 4PX -0.00017 -0.00016 0.01388 0.01616 -0.00855
|
|
60 4PY -0.00010 -0.00009 0.00802 0.00933 0.00322
|
|
61 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00368
|
|
62 5PX 0.00144 0.00070 0.00890 0.00586 0.00188
|
|
63 5PY 0.00083 0.00040 0.00514 0.00338 -0.01372
|
|
64 5PZ -0.00101 -0.00067 0.00675 -0.00849 -0.00453
|
|
65 5 H 1S 0.00021 0.00037 0.12097 0.16197 -0.12299
|
|
66 2S 0.00652 0.00198 0.02704 0.02482 -0.06166
|
|
67 3S 0.00065 -0.00012 0.00084 0.00512 -0.00007
|
|
68 4PX 0.00017 0.00016 -0.01388 -0.01616 0.00855
|
|
69 4PY -0.00010 -0.00009 0.00802 0.00933 0.00322
|
|
70 4PZ 0.00007 -0.00003 -0.00637 -0.00497 0.00368
|
|
71 5PX -0.00144 -0.00070 -0.00890 -0.00586 -0.00188
|
|
72 5PY 0.00083 0.00040 0.00514 0.00338 -0.01372
|
|
73 5PZ -0.00101 -0.00067 0.00675 -0.00849 -0.00453
|
|
74 6 H 1S 0.00021 -0.00037 0.12097 -0.16197 -0.24599
|
|
75 2S 0.00652 -0.00198 0.02704 -0.02482 -0.12331
|
|
76 3S 0.00065 0.00012 0.00084 -0.00512 -0.00014
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY -0.00020 0.00018 0.01603 -0.01866 -0.01159
|
|
79 4PZ -0.00007 -0.00003 0.00637 -0.00497 -0.00736
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PY 0.00166 -0.00081 0.01028 -0.00677 -0.01047
|
|
82 5PZ 0.00101 -0.00067 -0.00675 -0.00849 0.00907
|
|
83 7 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.12299
|
|
84 2S 0.00652 -0.00198 0.02704 -0.02482 0.06166
|
|
85 3S 0.00065 0.00012 0.00084 -0.00512 0.00007
|
|
86 4PX -0.00017 0.00016 0.01388 -0.01616 0.00855
|
|
87 4PY 0.00010 -0.00009 -0.00802 0.00933 0.00322
|
|
88 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00368
|
|
89 5PX 0.00144 -0.00070 0.00890 -0.00586 -0.00188
|
|
90 5PY -0.00083 0.00040 -0.00514 0.00338 -0.01372
|
|
91 5PZ 0.00101 -0.00067 -0.00675 -0.00849 -0.00453
|
|
92 8 H 1S 0.00021 -0.00037 0.12097 -0.16197 0.12299
|
|
93 2S 0.00652 -0.00198 0.02704 -0.02482 0.06166
|
|
94 3S 0.00065 0.00012 0.00084 -0.00512 0.00007
|
|
95 4PX 0.00017 -0.00016 -0.01388 0.01616 -0.00855
|
|
96 4PY 0.00010 -0.00009 -0.00802 0.00933 0.00322
|
|
97 4PZ -0.00007 -0.00003 0.00637 -0.00497 0.00368
|
|
98 5PX -0.00144 0.00070 -0.00890 0.00586 0.00188
|
|
99 5PY -0.00083 0.00040 -0.00514 0.00338 -0.01372
|
|
100 5PZ 0.00101 -0.00067 -0.00675 -0.00849 -0.00453
|
|
6 7 8 9 10
|
|
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
|
|
Eigenvalues -- -0.59400 -0.50905 -0.48474 -0.48474 0.03840
|
|
1 1 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345
|
|
2 2S 0.00000 -0.03713 0.00000 0.00000 0.01038
|
|
3 3S 0.00000 -0.08726 0.00000 0.00000 0.77716
|
|
4 4S 0.00000 -0.00358 0.00000 0.00000 2.41989
|
|
5 5PX 0.30318 0.00000 0.00000 0.30161 0.00000
|
|
6 5PY 0.00000 0.00000 0.30161 0.00000 0.00000
|
|
7 5PZ 0.00000 0.40068 0.00000 0.00000 0.04708
|
|
8 6PX 0.11657 0.00000 0.00000 0.04407 0.00000
|
|
9 6PY 0.00000 0.00000 0.04407 0.00000 0.00000
|
|
10 6PZ 0.00000 0.20386 0.00000 0.00000 0.17078
|
|
11 7PX 0.00483 0.00000 0.00000 0.00250 0.00000
|
|
12 7PY 0.00000 0.00000 0.00250 0.00000 0.00000
|
|
13 7PZ 0.00000 0.01354 0.00000 0.00000 0.20242
|
|
14 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028
|
|
15 8D+1 -0.00003 0.00000 0.00000 0.02680 0.00000
|
|
16 8D-1 0.00000 0.00000 0.02680 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 -0.01981 0.00000 0.00000
|
|
18 8D-2 -0.01537 0.00000 0.00000 -0.01981 0.00000
|
|
19 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759
|
|
20 9D+1 -0.01638 0.00000 0.00000 0.00257 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00257 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.02555 0.00000 0.00000
|
|
23 9D-2 0.03384 0.00000 0.00000 0.02555 0.00000
|
|
24 2 C 1S 0.00000 0.01610 0.00000 0.00000 -0.02345
|
|
25 2S 0.00000 -0.03713 0.00000 0.00000 0.01038
|
|
26 3S 0.00000 -0.08726 0.00000 0.00000 0.77716
|
|
27 4S 0.00000 -0.00358 0.00000 0.00000 2.41989
|
|
28 5PX 0.30318 0.00000 0.00000 -0.30161 0.00000
|
|
29 5PY 0.00000 0.00000 -0.30161 0.00000 0.00000
|
|
30 5PZ 0.00000 -0.40068 0.00000 0.00000 -0.04708
|
|
31 6PX 0.11657 0.00000 0.00000 -0.04407 0.00000
|
|
32 6PY 0.00000 0.00000 -0.04407 0.00000 0.00000
|
|
33 6PZ 0.00000 -0.20386 0.00000 0.00000 -0.17078
|
|
34 7PX 0.00483 0.00000 0.00000 -0.00250 0.00000
|
|
35 7PY 0.00000 0.00000 -0.00250 0.00000 0.00000
|
|
36 7PZ 0.00000 -0.01354 0.00000 0.00000 -0.20242
|
|
37 8D 0 0.00000 -0.02734 0.00000 0.00000 -0.00028
|
|
38 8D+1 0.00003 0.00000 0.00000 0.02680 0.00000
|
|
39 8D-1 0.00000 0.00000 0.02680 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 -0.01981 0.00000 0.00000
|
|
41 8D-2 0.01537 0.00000 0.00000 -0.01981 0.00000
|
|
42 9D 0 0.00000 -0.00209 0.00000 0.00000 -0.05759
|
|
43 9D+1 0.01638 0.00000 0.00000 0.00257 0.00000
|
|
44 9D-1 0.00000 0.00000 0.00257 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.02555 0.00000 0.00000
|
|
46 9D-2 -0.03384 0.00000 0.00000 0.02555 0.00000
|
|
47 3 H 1S 0.00000 0.11210 0.28723 0.00000 0.00851
|
|
48 2S 0.00000 0.06234 0.31175 0.00000 -0.57299
|
|
49 3S 0.00000 0.00266 0.00857 0.00000 -0.71487
|
|
50 4PX 0.00815 0.00000 0.00000 0.00985 0.00000
|
|
51 4PY 0.00000 -0.00957 -0.01076 0.00000 -0.00058
|
|
52 4PZ 0.00000 0.00692 -0.01013 0.00000 0.00004
|
|
53 5PX -0.01481 0.00000 0.00000 -0.00807 0.00000
|
|
54 5PY 0.00000 -0.00698 -0.05388 0.00000 0.09054
|
|
55 5PZ 0.00000 -0.00981 -0.03257 0.00000 0.08608
|
|
56 4 H 1S -0.21303 0.11210 -0.14361 -0.24875 0.00851
|
|
57 2S -0.10679 0.06234 -0.15588 -0.26999 -0.57299
|
|
58 3S -0.00013 0.00266 -0.00429 -0.00742 -0.71487
|
|
59 4PX -0.00666 0.00828 -0.00893 -0.00561 0.00050
|
|
60 4PY -0.00855 0.00478 0.00470 -0.00893 0.00029
|
|
61 4PZ 0.00637 0.00692 0.00506 0.00877 0.00004
|
|
62 5PX -0.01155 0.00604 -0.01984 -0.04243 -0.07841
|
|
63 5PY 0.00188 0.00349 -0.01952 -0.01984 -0.04527
|
|
64 5PZ -0.00785 -0.00981 0.01628 0.02821 0.08608
|
|
65 5 H 1S 0.21303 0.11210 -0.14361 0.24875 0.00851
|
|
66 2S 0.10679 0.06234 -0.15588 0.26999 -0.57299
|
|
67 3S 0.00013 0.00266 -0.00429 0.00742 -0.71487
|
|
68 4PX -0.00666 -0.00828 0.00893 -0.00561 -0.00050
|
|
69 4PY 0.00855 0.00478 0.00470 0.00893 0.00029
|
|
70 4PZ -0.00637 0.00692 0.00506 -0.00877 0.00004
|
|
71 5PX -0.01155 -0.00604 0.01984 -0.04243 0.07841
|
|
72 5PY -0.00188 0.00349 -0.01952 0.01984 -0.04527
|
|
73 5PZ 0.00785 -0.00981 0.01628 -0.02821 0.08608
|
|
74 6 H 1S 0.00000 0.11210 0.28723 0.00000 0.00851
|
|
75 2S 0.00000 0.06234 0.31175 0.00000 -0.57299
|
|
76 3S 0.00000 0.00266 0.00857 0.00000 -0.71487
|
|
77 4PX 0.00815 0.00000 0.00000 -0.00985 0.00000
|
|
78 4PY 0.00000 0.00957 0.01076 0.00000 0.00058
|
|
79 4PZ 0.00000 -0.00692 0.01013 0.00000 -0.00004
|
|
80 5PX -0.01481 0.00000 0.00000 0.00807 0.00000
|
|
81 5PY 0.00000 0.00698 0.05388 0.00000 -0.09054
|
|
82 5PZ 0.00000 0.00981 0.03257 0.00000 -0.08608
|
|
83 7 H 1S -0.21303 0.11210 -0.14361 0.24875 0.00851
|
|
84 2S -0.10679 0.06234 -0.15588 0.26999 -0.57299
|
|
85 3S -0.00013 0.00266 -0.00429 0.00742 -0.71487
|
|
86 4PX -0.00666 0.00828 -0.00893 0.00561 0.00050
|
|
87 4PY 0.00855 -0.00478 -0.00470 -0.00893 -0.00029
|
|
88 4PZ -0.00637 -0.00692 -0.00506 0.00877 -0.00004
|
|
89 5PX -0.01155 0.00604 -0.01984 0.04243 -0.07841
|
|
90 5PY -0.00188 -0.00349 0.01952 -0.01984 0.04527
|
|
91 5PZ 0.00785 0.00981 -0.01628 0.02821 -0.08608
|
|
92 8 H 1S 0.21303 0.11210 -0.14361 -0.24875 0.00851
|
|
93 2S 0.10679 0.06234 -0.15588 -0.26999 -0.57299
|
|
94 3S 0.00013 0.00266 -0.00429 -0.00742 -0.71487
|
|
95 4PX -0.00666 -0.00828 0.00893 0.00561 -0.00050
|
|
96 4PY -0.00855 -0.00478 -0.00470 0.00893 -0.00029
|
|
97 4PZ 0.00637 -0.00692 -0.00506 -0.00877 -0.00004
|
|
98 5PX -0.01155 -0.00604 0.01984 0.04243 0.07841
|
|
99 5PY 0.00188 -0.00349 0.01952 0.01984 0.04527
|
|
100 5PZ -0.00785 0.00981 -0.01628 -0.02821 -0.08608
|
|
11 12 13 14 15
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.05094 0.05369 0.05369 0.08253 0.08253
|
|
1 1 C 1S -0.01788 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03894 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.23824 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.14589 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.04455 0.04420 0.00000
|
|
6 5PY 0.00000 -0.04455 0.00000 0.00000 -0.04420
|
|
7 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.36058 0.05145 0.00000
|
|
9 6PY 0.00000 -0.36058 0.00000 0.00000 -0.05145
|
|
10 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 1.26278 2.13599 0.00000
|
|
12 7PY 0.00000 -1.26278 0.00000 0.00000 -2.13599
|
|
13 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.01485 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00239 -0.00125 0.00000
|
|
16 8D-1 0.00000 -0.00239 0.00000 0.00000 0.00125
|
|
17 8D+2 0.00000 0.00600 0.00000 0.00000 0.00245
|
|
18 8D-2 0.00000 0.00000 -0.00600 -0.00245 0.00000
|
|
19 9D 0 -0.20820 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.01735 0.17541 0.00000
|
|
21 9D-1 0.00000 -0.01735 0.00000 0.00000 -0.17541
|
|
22 9D+2 0.00000 -0.00911 0.00000 0.00000 -0.09104
|
|
23 9D-2 0.00000 0.00000 0.00911 0.09104 0.00000
|
|
24 2 C 1S 0.01788 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.03894 0.00000 0.00000 0.00000 0.00000
|
|
26 3S -0.23824 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -3.14589 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.04455 -0.04420 0.00000
|
|
29 5PY 0.00000 -0.04455 0.00000 0.00000 0.04420
|
|
30 5PZ 0.00251 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.36058 -0.05145 0.00000
|
|
32 6PY 0.00000 -0.36058 0.00000 0.00000 0.05145
|
|
33 6PZ 0.99872 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 1.26278 -2.13599 0.00000
|
|
35 7PY 0.00000 -1.26278 0.00000 0.00000 2.13599
|
|
36 7PZ 0.77806 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.01485 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.00239 -0.00125 0.00000
|
|
39 8D-1 0.00000 0.00239 0.00000 0.00000 0.00125
|
|
40 8D+2 0.00000 -0.00600 0.00000 0.00000 0.00245
|
|
41 8D-2 0.00000 0.00000 0.00600 -0.00245 0.00000
|
|
42 9D 0 0.20820 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.01735 0.17541 0.00000
|
|
44 9D-1 0.00000 0.01735 0.00000 0.00000 -0.17541
|
|
45 9D+2 0.00000 0.00911 0.00000 0.00000 -0.09104
|
|
46 9D-2 0.00000 0.00000 -0.00911 0.09104 0.00000
|
|
47 3 H 1S 0.00198 -0.00983 0.00000 0.00000 -0.01348
|
|
48 2S -0.74419 0.59422 0.00000 0.00000 0.16297
|
|
49 3S -1.59660 3.31590 0.00000 0.00000 5.08924
|
|
50 4PX 0.00000 0.00000 0.00080 0.00584 0.00000
|
|
51 4PY 0.00069 -0.00166 0.00000 0.00000 0.00412
|
|
52 4PZ -0.00369 0.00300 0.00000 0.00000 0.00486
|
|
53 5PX 0.00000 0.00000 -0.09146 -0.15726 0.00000
|
|
54 5PY 0.17210 -0.12903 0.00000 0.00000 -0.08505
|
|
55 5PZ -0.00366 -0.12547 0.00000 0.00000 0.07598
|
|
56 4 H 1S 0.00198 0.00492 -0.00852 -0.01168 0.00674
|
|
57 2S -0.74419 -0.29711 0.51461 0.14113 -0.08148
|
|
58 3S -1.59660 -1.65795 2.87165 4.40741 -2.54462
|
|
59 4PX -0.00060 -0.00037 0.00145 -0.00163 0.00432
|
|
60 4PY -0.00035 -0.00102 0.00037 -0.00432 -0.00335
|
|
61 4PZ -0.00369 -0.00150 0.00260 0.00421 -0.00243
|
|
62 5PX -0.14905 -0.09548 0.07391 0.02447 -0.10492
|
|
63 5PY -0.08605 0.03633 0.09548 0.10492 0.09668
|
|
64 5PZ -0.00366 0.06274 -0.10866 0.06580 -0.03799
|
|
65 5 H 1S 0.00198 0.00492 0.00852 0.01168 0.00674
|
|
66 2S -0.74419 -0.29711 -0.51461 -0.14113 -0.08148
|
|
67 3S -1.59660 -1.65795 -2.87165 -4.40741 -2.54462
|
|
68 4PX 0.00060 0.00037 0.00145 -0.00163 -0.00432
|
|
69 4PY -0.00035 -0.00102 -0.00037 0.00432 -0.00335
|
|
70 4PZ -0.00369 -0.00150 -0.00260 -0.00421 -0.00243
|
|
71 5PX 0.14905 0.09548 0.07391 0.02447 0.10492
|
|
72 5PY -0.08605 0.03633 -0.09548 -0.10492 0.09668
|
|
73 5PZ -0.00366 0.06274 0.10866 -0.06580 -0.03799
|
|
74 6 H 1S -0.00198 0.00983 0.00000 0.00000 -0.01348
|
|
75 2S 0.74419 -0.59422 0.00000 0.00000 0.16297
|
|
76 3S 1.59660 -3.31590 0.00000 0.00000 5.08924
|
|
77 4PX 0.00000 0.00000 0.00080 -0.00584 0.00000
|
|
78 4PY 0.00069 -0.00166 0.00000 0.00000 -0.00412
|
|
79 4PZ -0.00369 0.00300 0.00000 0.00000 -0.00486
|
|
80 5PX 0.00000 0.00000 -0.09146 0.15726 0.00000
|
|
81 5PY 0.17210 -0.12903 0.00000 0.00000 0.08505
|
|
82 5PZ -0.00366 -0.12547 0.00000 0.00000 -0.07598
|
|
83 7 H 1S -0.00198 -0.00492 -0.00852 0.01168 0.00674
|
|
84 2S 0.74419 0.29711 0.51461 -0.14113 -0.08148
|
|
85 3S 1.59660 1.65795 2.87165 -4.40741 -2.54462
|
|
86 4PX 0.00060 0.00037 0.00145 0.00163 0.00432
|
|
87 4PY -0.00035 -0.00102 -0.00037 -0.00432 0.00335
|
|
88 4PZ -0.00369 -0.00150 -0.00260 0.00421 0.00243
|
|
89 5PX 0.14905 0.09548 0.07391 -0.02447 -0.10492
|
|
90 5PY -0.08605 0.03633 -0.09548 0.10492 -0.09668
|
|
91 5PZ -0.00366 0.06274 0.10866 0.06580 0.03799
|
|
92 8 H 1S -0.00198 -0.00492 0.00852 -0.01168 0.00674
|
|
93 2S 0.74419 0.29711 -0.51461 0.14113 -0.08148
|
|
94 3S 1.59660 1.65795 -2.87165 4.40741 -2.54462
|
|
95 4PX -0.00060 -0.00037 0.00145 0.00163 -0.00432
|
|
96 4PY -0.00035 -0.00102 0.00037 0.00432 0.00335
|
|
97 4PZ -0.00369 -0.00150 0.00260 -0.00421 0.00243
|
|
98 5PX -0.14905 -0.09548 0.07391 -0.02447 0.10492
|
|
99 5PY -0.08605 0.03633 0.09548 -0.10492 -0.09668
|
|
100 5PZ -0.00366 0.06274 -0.10866 -0.06580 0.03799
|
|
16 17 18 19 20
|
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 0.12419 0.14314 0.14314 0.15162 0.17502
|
|
1 1 C 1S -0.01117 0.00000 0.00000 -0.03031 0.02602
|
|
2 2S 0.03357 0.00000 0.00000 0.02659 -0.18929
|
|
3 3S 0.05005 0.00000 0.00000 0.72256 1.96730
|
|
4 4S 0.55939 0.00000 0.00000 13.51306 5.51920
|
|
5 5PX 0.00000 0.00000 -0.05090 0.00000 0.00000
|
|
6 5PY 0.00000 -0.05090 0.00000 0.00000 0.00000
|
|
7 5PZ -0.05220 0.00000 0.00000 -0.00102 -0.08978
|
|
8 6PX 0.00000 0.00000 0.94880 0.00000 0.00000
|
|
9 6PY 0.00000 0.94880 0.00000 0.00000 0.00000
|
|
10 6PZ 0.18001 0.00000 0.00000 -1.48852 0.40304
|
|
11 7PX 0.00000 0.00000 4.37234 0.00000 0.00000
|
|
12 7PY 0.00000 4.37234 0.00000 0.00000 0.00000
|
|
13 7PZ 1.88277 0.00000 0.00000 -8.24908 0.68051
|
|
14 8D 0 0.01276 0.00000 0.00000 -0.00089 -0.01168
|
|
15 8D+1 0.00000 0.00000 -0.00601 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00601 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00499 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
19 9D 0 0.04994 0.00000 0.00000 0.36876 -0.17733
|
|
20 9D+1 0.00000 0.00000 0.40413 0.00000 0.00000
|
|
21 9D-1 0.00000 0.40413 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 -0.11449 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 -0.11449 0.00000 0.00000
|
|
24 2 C 1S -0.01117 0.00000 0.00000 0.03031 0.02602
|
|
25 2S 0.03357 0.00000 0.00000 -0.02659 -0.18929
|
|
26 3S 0.05005 0.00000 0.00000 -0.72256 1.96730
|
|
27 4S 0.55939 0.00000 0.00000 -13.51306 5.51920
|
|
28 5PX 0.00000 0.00000 0.05090 0.00000 0.00000
|
|
29 5PY 0.00000 0.05090 0.00000 0.00000 0.00000
|
|
30 5PZ 0.05220 0.00000 0.00000 -0.00102 0.08978
|
|
31 6PX 0.00000 0.00000 -0.94880 0.00000 0.00000
|
|
32 6PY 0.00000 -0.94880 0.00000 0.00000 0.00000
|
|
33 6PZ -0.18001 0.00000 0.00000 -1.48852 -0.40304
|
|
34 7PX 0.00000 0.00000 -4.37234 0.00000 0.00000
|
|
35 7PY 0.00000 -4.37234 0.00000 0.00000 0.00000
|
|
36 7PZ -1.88277 0.00000 0.00000 -8.24908 -0.68051
|
|
37 8D 0 0.01276 0.00000 0.00000 0.00089 -0.01168
|
|
38 8D+1 0.00000 0.00000 -0.00601 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.00601 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00499 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
42 9D 0 0.04994 0.00000 0.00000 -0.36876 -0.17733
|
|
43 9D+1 0.00000 0.00000 0.40413 0.00000 0.00000
|
|
44 9D-1 0.00000 0.40413 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 -0.11449 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.11449 0.00000 0.00000
|
|
47 3 H 1S -0.02343 -0.05990 0.00000 0.02332 -0.01186
|
|
48 2S 0.10280 -2.41572 0.00000 0.42125 -1.73186
|
|
49 3S -0.14669 -3.19448 0.00000 3.12466 -0.97134
|
|
50 4PX 0.00000 0.00000 0.00283 0.00000 0.00000
|
|
51 4PY -0.00368 0.01282 0.00000 0.00023 0.02343
|
|
52 4PZ 0.00756 0.00830 0.00000 -0.00256 0.00191
|
|
53 5PX 0.00000 0.00000 -0.17146 0.00000 0.00000
|
|
54 5PY 0.03273 0.50850 0.00000 -0.14835 0.34516
|
|
55 5PZ -0.20142 0.07444 0.00000 0.01692 0.19883
|
|
56 4 H 1S -0.02343 0.02995 0.05188 0.02332 -0.01186
|
|
57 2S 0.10280 1.20786 2.09207 0.42125 -1.73186
|
|
58 3S -0.14669 1.59724 2.76650 3.12466 -0.97134
|
|
59 4PX 0.00319 0.00432 0.01032 -0.00020 -0.02030
|
|
60 4PY 0.00184 0.00533 0.00432 -0.00012 -0.01172
|
|
61 4PZ 0.00756 -0.00415 -0.00718 -0.00256 0.00191
|
|
62 5PX -0.02834 0.29443 0.33851 0.12847 -0.29892
|
|
63 5PY -0.01636 -0.00147 0.29443 0.07417 -0.17258
|
|
64 5PZ -0.20142 -0.03722 -0.06447 0.01692 0.19883
|
|
65 5 H 1S -0.02343 0.02995 -0.05188 0.02332 -0.01186
|
|
66 2S 0.10280 1.20786 -2.09207 0.42125 -1.73186
|
|
67 3S -0.14669 1.59724 -2.76650 3.12466 -0.97134
|
|
68 4PX -0.00319 -0.00432 0.01032 0.00020 0.02030
|
|
69 4PY 0.00184 0.00533 -0.00432 -0.00012 -0.01172
|
|
70 4PZ 0.00756 -0.00415 0.00718 -0.00256 0.00191
|
|
71 5PX 0.02834 -0.29443 0.33851 -0.12847 0.29892
|
|
72 5PY -0.01636 -0.00147 -0.29443 0.07417 -0.17258
|
|
73 5PZ -0.20142 -0.03722 0.06447 0.01692 0.19883
|
|
74 6 H 1S -0.02343 -0.05990 0.00000 -0.02332 -0.01186
|
|
75 2S 0.10280 -2.41572 0.00000 -0.42125 -1.73186
|
|
76 3S -0.14669 -3.19448 0.00000 -3.12466 -0.97134
|
|
77 4PX 0.00000 0.00000 -0.00283 0.00000 0.00000
|
|
78 4PY 0.00368 -0.01282 0.00000 0.00023 -0.02343
|
|
79 4PZ -0.00756 -0.00830 0.00000 -0.00256 -0.00191
|
|
80 5PX 0.00000 0.00000 0.17146 0.00000 0.00000
|
|
81 5PY -0.03273 -0.50850 0.00000 -0.14835 -0.34516
|
|
82 5PZ 0.20142 -0.07444 0.00000 0.01692 -0.19883
|
|
83 7 H 1S -0.02343 0.02995 -0.05188 -0.02332 -0.01186
|
|
84 2S 0.10280 1.20786 -2.09207 -0.42125 -1.73186
|
|
85 3S -0.14669 1.59724 -2.76650 -3.12466 -0.97134
|
|
86 4PX 0.00319 0.00432 -0.01032 0.00020 -0.02030
|
|
87 4PY -0.00184 -0.00533 0.00432 -0.00012 0.01172
|
|
88 4PZ -0.00756 0.00415 -0.00718 -0.00256 -0.00191
|
|
89 5PX -0.02834 0.29443 -0.33851 -0.12847 -0.29892
|
|
90 5PY 0.01636 0.00147 0.29443 0.07417 0.17258
|
|
91 5PZ 0.20142 0.03722 -0.06447 0.01692 -0.19883
|
|
92 8 H 1S -0.02343 0.02995 0.05188 -0.02332 -0.01186
|
|
93 2S 0.10280 1.20786 2.09207 -0.42125 -1.73186
|
|
94 3S -0.14669 1.59724 2.76650 -3.12466 -0.97134
|
|
95 4PX -0.00319 -0.00432 -0.01032 -0.00020 0.02030
|
|
96 4PY -0.00184 -0.00533 -0.00432 -0.00012 0.01172
|
|
97 4PZ -0.00756 0.00415 0.00718 -0.00256 -0.00191
|
|
98 5PX 0.02834 -0.29443 -0.33851 0.12847 0.29892
|
|
99 5PY 0.01636 0.00147 -0.29443 0.07417 0.17258
|
|
100 5PZ 0.20142 0.03722 0.06447 0.01692 -0.19883
|
|
21 22 23 24 25
|
|
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.17698 0.17698 0.20630 0.29561 0.29561
|
|
1 1 C 1S 0.00000 0.00000 0.03502 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.13237 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.00418 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 24.99709 0.00000 0.00000
|
|
5 5PX 0.00000 -0.11898 0.00000 -0.16082 0.00000
|
|
6 5PY 0.11898 0.00000 0.00000 0.00000 0.16082
|
|
7 5PZ 0.00000 0.00000 -0.04888 0.00000 0.00000
|
|
8 6PX 0.00000 1.06250 0.00000 -0.75306 0.00000
|
|
9 6PY -1.06250 0.00000 0.00000 0.00000 0.75306
|
|
10 6PZ 0.00000 0.00000 2.45309 0.00000 0.00000
|
|
11 7PX 0.00000 3.00447 0.00000 2.26828 0.00000
|
|
12 7PY -3.00447 0.00000 0.00000 0.00000 -2.26828
|
|
13 7PZ 0.00000 0.00000 -6.42050 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.02890 0.00000 0.00000
|
|
15 8D+1 0.00000 0.01376 0.00000 -0.02330 0.00000
|
|
16 8D-1 -0.01376 0.00000 0.00000 0.00000 0.02330
|
|
17 8D+2 0.00251 0.00000 0.00000 0.00000 0.04395
|
|
18 8D-2 0.00000 -0.00251 0.00000 -0.04395 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.48011 0.00000 0.00000
|
|
20 9D+1 0.00000 0.15881 0.00000 0.74711 0.00000
|
|
21 9D-1 -0.15881 0.00000 0.00000 0.00000 -0.74711
|
|
22 9D+2 0.18637 0.00000 0.00000 0.00000 -0.44251
|
|
23 9D-2 0.00000 -0.18637 0.00000 0.44251 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.03502 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.13237 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -1.00418 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -24.99709 0.00000 0.00000
|
|
28 5PX 0.00000 -0.11898 0.00000 0.16082 0.00000
|
|
29 5PY 0.11898 0.00000 0.00000 0.00000 -0.16082
|
|
30 5PZ 0.00000 0.00000 -0.04888 0.00000 0.00000
|
|
31 6PX 0.00000 1.06250 0.00000 0.75306 0.00000
|
|
32 6PY -1.06250 0.00000 0.00000 0.00000 -0.75306
|
|
33 6PZ 0.00000 0.00000 2.45309 0.00000 0.00000
|
|
34 7PX 0.00000 3.00447 0.00000 -2.26828 0.00000
|
|
35 7PY -3.00447 0.00000 0.00000 0.00000 2.26828
|
|
36 7PZ 0.00000 0.00000 -6.42050 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.02890 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.01376 0.00000 -0.02330 0.00000
|
|
39 8D-1 0.01376 0.00000 0.00000 0.00000 0.02330
|
|
40 8D+2 -0.00251 0.00000 0.00000 0.00000 0.04395
|
|
41 8D-2 0.00000 0.00251 0.00000 -0.04395 0.00000
|
|
42 9D 0 0.00000 0.00000 0.48011 0.00000 0.00000
|
|
43 9D+1 0.00000 -0.15881 0.00000 0.74711 0.00000
|
|
44 9D-1 0.15881 0.00000 0.00000 0.00000 -0.74711
|
|
45 9D+2 -0.18637 0.00000 0.00000 0.00000 -0.44251
|
|
46 9D-2 0.00000 0.18637 0.00000 0.44251 0.00000
|
|
47 3 H 1S 0.06486 0.00000 -0.00008 0.00000 -0.04601
|
|
48 2S 2.51730 0.00000 -2.60792 0.00000 -0.62994
|
|
49 3S 4.43912 0.00000 0.26688 0.00000 3.08910
|
|
50 4PX 0.00000 0.00233 0.00000 -0.00243 0.00000
|
|
51 4PY -0.02260 0.00000 0.02470 0.00000 -0.00355
|
|
52 4PZ -0.00210 0.00000 0.00100 0.00000 0.01338
|
|
53 5PX 0.00000 -0.14571 0.00000 -0.75679 0.00000
|
|
54 5PY -0.47189 0.00000 0.56736 0.00000 -0.32076
|
|
55 5PZ -0.31817 0.00000 0.06328 0.00000 0.46546
|
|
56 4 H 1S -0.03243 0.05617 -0.00008 -0.03984 0.02300
|
|
57 2S -1.25865 2.18004 -2.60792 -0.54554 0.31497
|
|
58 3S -2.21956 3.84439 0.26688 2.67524 -1.54455
|
|
59 4PX -0.00878 0.01753 -0.02139 0.00206 -0.00259
|
|
60 4PY -0.00740 0.00878 -0.01235 0.00259 0.00094
|
|
61 4PZ 0.00105 -0.00182 0.00100 0.01158 -0.00669
|
|
62 5PX -0.26743 0.31749 -0.49135 0.05137 -0.46659
|
|
63 5PY -0.00869 0.26743 -0.28368 0.46659 0.48740
|
|
64 5PZ 0.15909 -0.27555 0.06328 0.40310 -0.23273
|
|
65 5 H 1S -0.03243 -0.05617 -0.00008 0.03984 0.02300
|
|
66 2S -1.25865 -2.18004 -2.60792 0.54554 0.31497
|
|
67 3S -2.21956 -3.84439 0.26688 -2.67524 -1.54455
|
|
68 4PX 0.00878 0.01753 0.02139 0.00206 0.00259
|
|
69 4PY -0.00740 -0.00878 -0.01235 -0.00259 0.00094
|
|
70 4PZ 0.00105 0.00182 0.00100 -0.01158 -0.00669
|
|
71 5PX 0.26743 0.31749 0.49135 0.05137 0.46659
|
|
72 5PY -0.00869 -0.26743 -0.28368 -0.46659 0.48740
|
|
73 5PZ 0.15909 0.27555 0.06328 -0.40310 -0.23273
|
|
74 6 H 1S -0.06486 0.00000 0.00008 0.00000 -0.04601
|
|
75 2S -2.51730 0.00000 2.60792 0.00000 -0.62994
|
|
76 3S -4.43912 0.00000 -0.26688 0.00000 3.08910
|
|
77 4PX 0.00000 0.00233 0.00000 0.00243 0.00000
|
|
78 4PY -0.02260 0.00000 0.02470 0.00000 0.00355
|
|
79 4PZ -0.00210 0.00000 0.00100 0.00000 -0.01338
|
|
80 5PX 0.00000 -0.14571 0.00000 0.75679 0.00000
|
|
81 5PY -0.47189 0.00000 0.56736 0.00000 0.32076
|
|
82 5PZ -0.31817 0.00000 0.06328 0.00000 -0.46546
|
|
83 7 H 1S 0.03243 0.05617 0.00008 0.03984 0.02300
|
|
84 2S 1.25865 2.18004 2.60792 0.54554 0.31497
|
|
85 3S 2.21956 3.84439 -0.26688 -2.67524 -1.54455
|
|
86 4PX 0.00878 0.01753 0.02139 -0.00206 -0.00259
|
|
87 4PY -0.00740 -0.00878 -0.01235 0.00259 -0.00094
|
|
88 4PZ 0.00105 0.00182 0.00100 0.01158 0.00669
|
|
89 5PX 0.26743 0.31749 0.49135 -0.05137 -0.46659
|
|
90 5PY -0.00869 -0.26743 -0.28368 0.46659 -0.48740
|
|
91 5PZ 0.15909 0.27555 0.06328 0.40310 0.23273
|
|
92 8 H 1S 0.03243 -0.05617 0.00008 -0.03984 0.02300
|
|
93 2S 1.25865 -2.18004 2.60792 -0.54554 0.31497
|
|
94 3S 2.21956 -3.84439 -0.26688 2.67524 -1.54455
|
|
95 4PX -0.00878 0.01753 -0.02139 -0.00206 0.00259
|
|
96 4PY -0.00740 0.00878 -0.01235 -0.00259 -0.00094
|
|
97 4PZ 0.00105 -0.00182 0.00100 -0.01158 0.00669
|
|
98 5PX -0.26743 0.31749 -0.49135 -0.05137 0.46659
|
|
99 5PY -0.00869 0.26743 -0.28368 -0.46659 -0.48740
|
|
100 5PZ 0.15909 -0.27555 0.06328 -0.40310 0.23273
|
|
26 27 28 29 30
|
|
(EU)--V (EU)--V (EU)--V (EU)--V (A2U)--V
|
|
Eigenvalues -- 0.29998 0.29998 0.37708 0.37708 0.38128
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01091
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.06769
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.17178
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 9.70884
|
|
5 5PX 0.00000 0.15910 0.00000 0.00697 0.00000
|
|
6 5PY -0.15910 0.00000 -0.00697 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.23540
|
|
8 6PX 0.00000 0.34483 0.00000 -0.92111 0.00000
|
|
9 6PY -0.34483 0.00000 0.92111 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -2.31160
|
|
11 7PX 0.00000 0.30963 0.00000 -0.23129 0.00000
|
|
12 7PY -0.30963 0.00000 0.23129 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -4.67088
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.06942
|
|
15 8D+1 0.00000 -0.04142 0.00000 0.04756 0.00000
|
|
16 8D-1 0.04142 0.00000 -0.04756 0.00000 0.00000
|
|
17 8D+2 -0.03714 0.00000 -0.04831 0.00000 0.00000
|
|
18 8D-2 0.00000 0.03714 0.00000 0.04831 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.59805
|
|
20 9D+1 0.00000 0.15932 0.00000 -0.52364 0.00000
|
|
21 9D-1 -0.15932 0.00000 0.52364 0.00000 0.00000
|
|
22 9D+2 0.44453 0.00000 0.90525 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.44453 0.00000 -0.90525 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01091
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.06769
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.17178
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 -9.70884
|
|
28 5PX 0.00000 0.15910 0.00000 0.00697 0.00000
|
|
29 5PY -0.15910 0.00000 -0.00697 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.23540
|
|
31 6PX 0.00000 0.34483 0.00000 -0.92111 0.00000
|
|
32 6PY -0.34483 0.00000 0.92111 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -2.31160
|
|
34 7PX 0.00000 0.30963 0.00000 -0.23129 0.00000
|
|
35 7PY -0.30963 0.00000 0.23129 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -4.67088
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.06942
|
|
38 8D+1 0.00000 0.04142 0.00000 -0.04756 0.00000
|
|
39 8D-1 -0.04142 0.00000 0.04756 0.00000 0.00000
|
|
40 8D+2 0.03714 0.00000 0.04831 0.00000 0.00000
|
|
41 8D-2 0.00000 -0.03714 0.00000 -0.04831 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.59805
|
|
43 9D+1 0.00000 -0.15932 0.00000 0.52364 0.00000
|
|
44 9D-1 0.15932 0.00000 -0.52364 0.00000 0.00000
|
|
45 9D+2 -0.44453 0.00000 -0.90525 0.00000 0.00000
|
|
46 9D-2 0.00000 0.44453 0.00000 0.90525 0.00000
|
|
47 3 H 1S 0.15040 0.00000 -0.00650 0.00000 -0.03685
|
|
48 2S 1.29783 0.00000 -0.50544 0.00000 0.66551
|
|
49 3S -0.03945 0.00000 -0.22480 0.00000 1.38184
|
|
50 4PX 0.00000 0.01018 0.00000 0.01608 0.00000
|
|
51 4PY 0.00892 0.00000 0.00829 0.00000 -0.00217
|
|
52 4PZ 0.00059 0.00000 0.00115 0.00000 0.01811
|
|
53 5PX 0.00000 0.36130 0.00000 1.09915 0.00000
|
|
54 5PY 0.19656 0.00000 0.67894 0.00000 -0.62280
|
|
55 5PZ 0.39071 0.00000 -0.74503 0.00000 0.12481
|
|
56 4 H 1S -0.07520 0.13025 0.00325 -0.00563 -0.03685
|
|
57 2S -0.64892 1.12395 0.25272 -0.43772 0.66551
|
|
58 3S 0.01973 -0.03417 0.11240 -0.19469 1.38184
|
|
59 4PX 0.00827 -0.00414 0.01055 -0.00219 0.00188
|
|
60 4PY -0.00541 -0.00827 -0.00999 -0.01055 0.00108
|
|
61 4PZ -0.00030 0.00051 -0.00058 0.00100 0.01811
|
|
62 5PX 0.24156 -0.05709 0.76994 -0.23441 0.53936
|
|
63 5PY -0.22184 -0.24156 -0.65463 -0.76994 0.31140
|
|
64 5PZ -0.19536 0.33837 0.37251 -0.64521 0.12481
|
|
65 5 H 1S -0.07520 -0.13025 0.00325 0.00563 -0.03685
|
|
66 2S -0.64892 -1.12395 0.25272 0.43772 0.66551
|
|
67 3S 0.01973 0.03417 0.11240 0.19469 1.38184
|
|
68 4PX -0.00827 -0.00414 -0.01055 -0.00219 -0.00188
|
|
69 4PY -0.00541 0.00827 -0.00999 0.01055 0.00108
|
|
70 4PZ -0.00030 -0.00051 -0.00058 -0.00100 0.01811
|
|
71 5PX -0.24156 -0.05709 -0.76994 -0.23441 -0.53936
|
|
72 5PY -0.22184 0.24156 -0.65463 0.76994 0.31140
|
|
73 5PZ -0.19536 -0.33837 0.37251 0.64521 0.12481
|
|
74 6 H 1S -0.15040 0.00000 0.00650 0.00000 0.03685
|
|
75 2S -1.29783 0.00000 0.50544 0.00000 -0.66551
|
|
76 3S 0.03945 0.00000 0.22480 0.00000 -1.38184
|
|
77 4PX 0.00000 0.01018 0.00000 0.01608 0.00000
|
|
78 4PY 0.00892 0.00000 0.00829 0.00000 -0.00217
|
|
79 4PZ 0.00059 0.00000 0.00115 0.00000 0.01811
|
|
80 5PX 0.00000 0.36130 0.00000 1.09915 0.00000
|
|
81 5PY 0.19656 0.00000 0.67894 0.00000 -0.62280
|
|
82 5PZ 0.39071 0.00000 -0.74503 0.00000 0.12481
|
|
83 7 H 1S 0.07520 0.13025 -0.00325 -0.00563 0.03685
|
|
84 2S 0.64892 1.12395 -0.25272 -0.43772 -0.66551
|
|
85 3S -0.01973 -0.03417 -0.11240 -0.19469 -1.38184
|
|
86 4PX -0.00827 -0.00414 -0.01055 -0.00219 -0.00188
|
|
87 4PY -0.00541 0.00827 -0.00999 0.01055 0.00108
|
|
88 4PZ -0.00030 -0.00051 -0.00058 -0.00100 0.01811
|
|
89 5PX -0.24156 -0.05709 -0.76994 -0.23441 -0.53936
|
|
90 5PY -0.22184 0.24156 -0.65463 0.76994 0.31140
|
|
91 5PZ -0.19536 -0.33837 0.37251 0.64521 0.12481
|
|
92 8 H 1S 0.07520 -0.13025 -0.00325 0.00563 0.03685
|
|
93 2S 0.64892 -1.12395 -0.25272 0.43772 -0.66551
|
|
94 3S -0.01973 0.03417 -0.11240 0.19469 -1.38184
|
|
95 4PX 0.00827 -0.00414 0.01055 -0.00219 0.00188
|
|
96 4PY -0.00541 -0.00827 -0.00999 -0.01055 0.00108
|
|
97 4PZ -0.00030 0.00051 -0.00058 0.00100 0.01811
|
|
98 5PX 0.24156 -0.05709 0.76994 -0.23441 0.53936
|
|
99 5PY -0.22184 -0.24156 -0.65463 -0.76994 0.31140
|
|
100 5PZ -0.19536 0.33837 0.37251 -0.64521 0.12481
|
|
31 32 33 34 35
|
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
|
|
Eigenvalues -- 0.38864 0.42010 0.42613 0.42613 0.46192
|
|
1 1 C 1S -0.04375 -0.05648 0.00000 0.00000 -0.06395
|
|
2 2S 0.04808 0.25990 0.00000 0.00000 0.04620
|
|
3 3S 1.04238 -1.63420 0.00000 0.00000 2.09449
|
|
4 4S 2.26693 16.21843 0.00000 0.00000 5.14617
|
|
5 5PX 0.00000 0.00000 0.00000 0.15608 0.00000
|
|
6 5PY 0.00000 0.00000 -0.15608 0.00000 0.00000
|
|
7 5PZ -0.05086 -0.08621 0.00000 0.00000 0.15170
|
|
8 6PX 0.00000 0.00000 0.00000 2.26936 0.00000
|
|
9 6PY 0.00000 0.00000 -2.26936 0.00000 0.00000
|
|
10 6PZ -0.63298 5.77493 0.00000 0.00000 1.19468
|
|
11 7PX 0.00000 0.00000 0.00000 3.21277 0.00000
|
|
12 7PY 0.00000 0.00000 -3.21277 0.00000 0.00000
|
|
13 7PZ -1.26112 -1.90139 0.00000 0.00000 0.76382
|
|
14 8D 0 0.03759 -0.06690 0.00000 0.00000 -0.01046
|
|
15 8D+1 0.00000 0.00000 0.00000 -0.02315 0.00000
|
|
16 8D-1 0.00000 0.00000 0.02315 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.04083 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.04083 0.00000
|
|
19 9D 0 -0.21083 -1.74141 0.00000 0.00000 -0.10722
|
|
20 9D+1 0.00000 0.00000 0.00000 1.53188 0.00000
|
|
21 9D-1 0.00000 0.00000 -1.53188 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.12551 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 -0.12551 0.00000
|
|
24 2 C 1S -0.04375 0.05648 0.00000 0.00000 -0.06395
|
|
25 2S 0.04808 -0.25990 0.00000 0.00000 0.04620
|
|
26 3S 1.04238 1.63420 0.00000 0.00000 2.09449
|
|
27 4S 2.26693 -16.21843 0.00000 0.00000 5.14617
|
|
28 5PX 0.00000 0.00000 0.00000 -0.15608 0.00000
|
|
29 5PY 0.00000 0.00000 0.15608 0.00000 0.00000
|
|
30 5PZ 0.05086 -0.08621 0.00000 0.00000 -0.15170
|
|
31 6PX 0.00000 0.00000 0.00000 -2.26936 0.00000
|
|
32 6PY 0.00000 0.00000 2.26936 0.00000 0.00000
|
|
33 6PZ 0.63298 5.77493 0.00000 0.00000 -1.19468
|
|
34 7PX 0.00000 0.00000 0.00000 -3.21277 0.00000
|
|
35 7PY 0.00000 0.00000 3.21277 0.00000 0.00000
|
|
36 7PZ 1.26112 -1.90139 0.00000 0.00000 -0.76382
|
|
37 8D 0 0.03759 0.06690 0.00000 0.00000 -0.01046
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.02315 0.00000
|
|
39 8D-1 0.00000 0.00000 0.02315 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.04083 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 -0.04083 0.00000
|
|
42 9D 0 -0.21083 1.74141 0.00000 0.00000 -0.10722
|
|
43 9D+1 0.00000 0.00000 0.00000 1.53188 0.00000
|
|
44 9D-1 0.00000 0.00000 -1.53188 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.12551 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.12551 0.00000
|
|
47 3 H 1S -0.04038 -0.04755 -0.01533 0.00000 -0.04141
|
|
48 2S -1.25771 -3.91870 5.51160 0.00000 -2.41210
|
|
49 3S -0.22738 -0.68275 1.44236 0.00000 -0.61298
|
|
50 4PX 0.00000 0.00000 0.00000 -0.01129 0.00000
|
|
51 4PY 0.00368 0.01228 -0.01610 0.00000 0.01646
|
|
52 4PZ -0.00166 -0.01614 0.00604 0.00000 0.00596
|
|
53 5PX 0.00000 0.00000 0.00000 -0.76299 0.00000
|
|
54 5PY -0.18117 0.30373 -1.30080 0.00000 0.00947
|
|
55 5PZ 0.76021 -0.11622 0.42312 0.00000 -0.26375
|
|
56 4 H 1S -0.04038 -0.04755 0.00766 -0.01327 -0.04141
|
|
57 2S -1.25771 -3.91870 -2.75580 4.77318 -2.41210
|
|
58 3S -0.22738 -0.68275 -0.72118 1.24912 -0.61298
|
|
59 4PX -0.00318 -0.01064 -0.01186 0.00926 -0.01426
|
|
60 4PY -0.00184 -0.00614 0.00444 0.01186 -0.00823
|
|
61 4PZ -0.00166 -0.01614 -0.00302 0.00523 0.00596
|
|
62 5PX 0.15690 -0.26304 -0.89365 0.78485 -0.00820
|
|
63 5PY 0.09058 -0.15186 0.24705 0.89365 -0.00474
|
|
64 5PZ 0.76021 -0.11622 -0.21156 0.36643 -0.26375
|
|
65 5 H 1S -0.04038 -0.04755 0.00766 0.01327 -0.04141
|
|
66 2S -1.25771 -3.91870 -2.75580 -4.77318 -2.41210
|
|
67 3S -0.22738 -0.68275 -0.72118 -1.24912 -0.61298
|
|
68 4PX 0.00318 0.01064 0.01186 0.00926 0.01426
|
|
69 4PY -0.00184 -0.00614 0.00444 -0.01186 -0.00823
|
|
70 4PZ -0.00166 -0.01614 -0.00302 -0.00523 0.00596
|
|
71 5PX -0.15690 0.26304 0.89365 0.78485 0.00820
|
|
72 5PY 0.09058 -0.15186 0.24705 -0.89365 -0.00474
|
|
73 5PZ 0.76021 -0.11622 -0.21156 -0.36643 -0.26375
|
|
74 6 H 1S -0.04038 0.04755 -0.01533 0.00000 -0.04141
|
|
75 2S -1.25771 3.91870 5.51160 0.00000 -2.41210
|
|
76 3S -0.22738 0.68275 1.44236 0.00000 -0.61298
|
|
77 4PX 0.00000 0.00000 0.00000 0.01129 0.00000
|
|
78 4PY -0.00368 0.01228 0.01610 0.00000 -0.01646
|
|
79 4PZ 0.00166 -0.01614 -0.00604 0.00000 -0.00596
|
|
80 5PX 0.00000 0.00000 0.00000 0.76299 0.00000
|
|
81 5PY 0.18117 0.30373 1.30080 0.00000 -0.00947
|
|
82 5PZ -0.76021 -0.11622 -0.42312 0.00000 0.26375
|
|
83 7 H 1S -0.04038 0.04755 0.00766 0.01327 -0.04141
|
|
84 2S -1.25771 3.91870 -2.75580 -4.77318 -2.41210
|
|
85 3S -0.22738 0.68275 -0.72118 -1.24912 -0.61298
|
|
86 4PX -0.00318 0.01064 -0.01186 -0.00926 -0.01426
|
|
87 4PY 0.00184 -0.00614 -0.00444 0.01186 0.00823
|
|
88 4PZ 0.00166 -0.01614 0.00302 0.00523 -0.00596
|
|
89 5PX 0.15690 0.26304 -0.89365 -0.78485 -0.00820
|
|
90 5PY -0.09058 -0.15186 -0.24705 0.89365 0.00474
|
|
91 5PZ -0.76021 -0.11622 0.21156 0.36643 0.26375
|
|
92 8 H 1S -0.04038 0.04755 0.00766 -0.01327 -0.04141
|
|
93 2S -1.25771 3.91870 -2.75580 4.77318 -2.41210
|
|
94 3S -0.22738 0.68275 -0.72118 1.24912 -0.61298
|
|
95 4PX 0.00318 -0.01064 0.01186 -0.00926 0.01426
|
|
96 4PY 0.00184 -0.00614 -0.00444 -0.01186 0.00823
|
|
97 4PZ 0.00166 -0.01614 0.00302 -0.00523 -0.00596
|
|
98 5PX -0.15690 -0.26304 0.89365 -0.78485 0.00820
|
|
99 5PY -0.09058 -0.15186 -0.24705 -0.89365 0.00474
|
|
100 5PZ -0.76021 -0.11622 0.21156 -0.36643 0.26375
|
|
36 37 38 39 40
|
|
(EU)--V (EU)--V (A1U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.48164 0.48164 0.48464 0.54857 0.54857
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.13829 0.00000 0.00709 0.00000
|
|
6 5PY -0.13829 0.00000 0.00000 0.00000 0.00709
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 3.49318 0.00000 -1.20108 0.00000
|
|
9 6PY -3.49318 0.00000 0.00000 0.00000 -1.20108
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 2.68994 0.00000 -0.22420 0.00000
|
|
12 7PY -2.68994 0.00000 0.00000 0.00000 -0.22420
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.03937 0.00000 -0.03856 0.00000
|
|
16 8D-1 -0.03937 0.00000 0.00000 0.00000 -0.03856
|
|
17 8D+2 0.04536 0.00000 0.00000 0.00000 0.01604
|
|
18 8D-2 0.00000 -0.04536 0.00000 0.01604 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.45040 0.00000 1.47847 0.00000
|
|
21 9D-1 -0.45040 0.00000 0.00000 0.00000 1.47847
|
|
22 9D+2 0.48854 0.00000 0.00000 0.00000 0.35582
|
|
23 9D-2 0.00000 -0.48854 0.00000 0.35582 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.13829 0.00000 -0.00709 0.00000
|
|
29 5PY -0.13829 0.00000 0.00000 0.00000 -0.00709
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 3.49318 0.00000 1.20108 0.00000
|
|
32 6PY -3.49318 0.00000 0.00000 0.00000 1.20108
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 2.68994 0.00000 0.22420 0.00000
|
|
35 7PY -2.68994 0.00000 0.00000 0.00000 0.22420
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.03937 0.00000 -0.03856 0.00000
|
|
39 8D-1 0.03937 0.00000 0.00000 0.00000 -0.03856
|
|
40 8D+2 -0.04536 0.00000 0.00000 0.00000 0.01604
|
|
41 8D-2 0.00000 0.04536 0.00000 0.01604 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 -0.45040 0.00000 1.47847 0.00000
|
|
44 9D-1 0.45040 0.00000 0.00000 0.00000 1.47847
|
|
45 9D+2 -0.48854 0.00000 0.00000 0.00000 0.35582
|
|
46 9D-2 0.00000 0.48854 0.00000 0.35582 0.00000
|
|
47 3 H 1S -0.04459 0.00000 0.00000 0.00000 -0.02245
|
|
48 2S 6.04778 0.00000 0.00000 0.00000 -1.33563
|
|
49 3S 3.10310 0.00000 0.00000 0.00000 0.11899
|
|
50 4PX 0.00000 -0.00577 -0.02019 -0.01149 0.00000
|
|
51 4PY -0.02905 0.00000 0.00000 0.00000 -0.02111
|
|
52 4PZ -0.00700 0.00000 0.00000 0.00000 -0.00855
|
|
53 5PX 0.00000 -0.63209 0.86132 0.40056 0.00000
|
|
54 5PY -1.07746 0.00000 0.00000 0.00000 1.31572
|
|
55 5PZ -0.92852 0.00000 0.00000 0.00000 -1.35172
|
|
56 4 H 1S 0.02230 -0.03862 0.00000 0.01944 0.01123
|
|
57 2S -3.02389 5.23753 0.00000 1.15669 0.66781
|
|
58 3S -1.55155 2.68737 0.00000 -0.10305 -0.05950
|
|
59 4PX -0.01508 0.02035 0.01010 -0.01871 -0.00417
|
|
60 4PY -0.00294 0.01508 -0.01749 -0.00417 -0.01390
|
|
61 4PZ 0.00350 -0.00606 0.00000 0.00741 0.00428
|
|
62 5PX -0.74025 0.65007 -0.43066 1.08693 0.39628
|
|
63 5PY 0.20470 0.74025 0.74593 0.39628 0.62935
|
|
64 5PZ 0.46426 -0.80412 0.00000 1.17063 0.67586
|
|
65 5 H 1S 0.02230 0.03862 0.00000 -0.01944 0.01123
|
|
66 2S -3.02389 -5.23753 0.00000 -1.15669 0.66781
|
|
67 3S -1.55155 -2.68737 0.00000 0.10305 -0.05950
|
|
68 4PX 0.01508 0.02035 0.01010 -0.01871 0.00417
|
|
69 4PY -0.00294 -0.01508 0.01749 0.00417 -0.01390
|
|
70 4PZ 0.00350 0.00606 0.00000 -0.00741 0.00428
|
|
71 5PX 0.74025 0.65007 -0.43066 1.08693 -0.39628
|
|
72 5PY 0.20470 -0.74025 -0.74593 -0.39628 0.62935
|
|
73 5PZ 0.46426 0.80412 0.00000 -1.17063 0.67586
|
|
74 6 H 1S 0.04459 0.00000 0.00000 0.00000 -0.02245
|
|
75 2S -6.04778 0.00000 0.00000 0.00000 -1.33563
|
|
76 3S -3.10310 0.00000 0.00000 0.00000 0.11899
|
|
77 4PX 0.00000 -0.00577 -0.02019 0.01149 0.00000
|
|
78 4PY -0.02905 0.00000 0.00000 0.00000 0.02111
|
|
79 4PZ -0.00700 0.00000 0.00000 0.00000 0.00855
|
|
80 5PX 0.00000 -0.63209 0.86132 -0.40056 0.00000
|
|
81 5PY -1.07746 0.00000 0.00000 0.00000 -1.31572
|
|
82 5PZ -0.92852 0.00000 0.00000 0.00000 1.35172
|
|
83 7 H 1S -0.02230 -0.03862 0.00000 -0.01944 0.01123
|
|
84 2S 3.02389 5.23753 0.00000 -1.15669 0.66781
|
|
85 3S 1.55155 2.68737 0.00000 0.10305 -0.05950
|
|
86 4PX 0.01508 0.02035 0.01010 0.01871 -0.00417
|
|
87 4PY -0.00294 -0.01508 0.01749 -0.00417 0.01390
|
|
88 4PZ 0.00350 0.00606 0.00000 0.00741 -0.00428
|
|
89 5PX 0.74025 0.65007 -0.43066 -1.08693 0.39628
|
|
90 5PY 0.20470 -0.74025 -0.74593 0.39628 -0.62935
|
|
91 5PZ 0.46426 0.80412 0.00000 1.17063 -0.67586
|
|
92 8 H 1S -0.02230 0.03862 0.00000 0.01944 0.01123
|
|
93 2S 3.02389 -5.23753 0.00000 1.15669 0.66781
|
|
94 3S 1.55155 -2.68737 0.00000 -0.10305 -0.05950
|
|
95 4PX -0.01508 0.02035 0.01010 0.01871 0.00417
|
|
96 4PY -0.00294 0.01508 -0.01749 0.00417 0.01390
|
|
97 4PZ 0.00350 -0.00606 0.00000 -0.00741 -0.00428
|
|
98 5PX -0.74025 0.65007 -0.43066 -1.08693 -0.39628
|
|
99 5PY 0.20470 0.74025 0.74593 -0.39628 -0.62935
|
|
100 5PZ 0.46426 -0.80412 0.00000 -1.17063 -0.67586
|
|
41 42 43 44 45
|
|
(A2U)--V (A1G)--V (A2G)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 0.58032 0.58112 0.58787 0.61441 0.61441
|
|
1 1 C 1S -0.05718 -0.09441 0.00000 0.00000 0.00000
|
|
2 2S -0.05286 -0.10846 0.00000 0.00000 0.00000
|
|
3 3S 5.60858 7.75220 0.00000 0.00000 0.00000
|
|
4 4S 10.05536 3.05690 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.20565
|
|
6 5PY 0.00000 0.00000 0.00000 0.20565 0.00000
|
|
7 5PZ 0.23814 0.04980 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.34698
|
|
9 6PY 0.00000 0.00000 0.00000 -0.34698 0.00000
|
|
10 6PZ 3.90756 1.34300 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.48308
|
|
12 7PY 0.00000 0.00000 0.00000 0.48308 0.00000
|
|
13 7PZ -0.76223 0.51399 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.03868 -0.00402 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.02112
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.02112 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00072 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
19 9D 0 0.34416 -0.27723 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.97534
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.97534 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 1.43710 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 -1.43710
|
|
24 2 C 1S 0.05718 -0.09441 0.00000 0.00000 0.00000
|
|
25 2S 0.05286 -0.10846 0.00000 0.00000 0.00000
|
|
26 3S -5.60858 7.75220 0.00000 0.00000 0.00000
|
|
27 4S -10.05536 3.05690 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.20565
|
|
29 5PY 0.00000 0.00000 0.00000 0.20565 0.00000
|
|
30 5PZ 0.23814 -0.04980 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.34698
|
|
32 6PY 0.00000 0.00000 0.00000 -0.34698 0.00000
|
|
33 6PZ 3.90756 -1.34300 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.48308
|
|
35 7PY 0.00000 0.00000 0.00000 0.48308 0.00000
|
|
36 7PZ -0.76223 -0.51399 0.00000 0.00000 0.00000
|
|
37 8D 0 0.03868 -0.00402 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02112
|
|
39 8D-1 0.00000 0.00000 0.00000 0.02112 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 -0.00072 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
42 9D 0 -0.34416 -0.27723 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.97534
|
|
44 9D-1 0.00000 0.00000 0.00000 0.97534 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 -1.43710 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 1.43710
|
|
47 3 H 1S -0.05018 0.00760 0.00000 -0.18339 0.00000
|
|
48 2S -3.68130 -3.01137 0.00000 2.20959 0.00000
|
|
49 3S -0.71186 -0.45202 0.00000 -0.88712 0.00000
|
|
50 4PX 0.00000 0.00000 -0.02493 0.00000 -0.01679
|
|
51 4PY 0.00752 -0.00158 0.00000 0.00140 0.00000
|
|
52 4PZ 0.00213 0.00319 0.00000 -0.03644 0.00000
|
|
53 5PX 0.00000 0.00000 1.12441 0.00000 0.96501
|
|
54 5PY 1.40469 1.34314 0.00000 -0.52753 0.00000
|
|
55 5PZ -0.17951 0.44330 0.00000 0.98915 0.00000
|
|
56 4 H 1S -0.05018 0.00760 0.00000 0.09170 -0.15882
|
|
57 2S -3.68130 -3.01137 0.00000 -1.10480 1.91357
|
|
58 3S -0.71186 -0.45202 0.00000 0.44356 -0.76827
|
|
59 4PX -0.00651 0.00136 0.01246 -0.00667 -0.00525
|
|
60 4PY -0.00376 0.00079 -0.02159 0.01295 0.00667
|
|
61 4PZ 0.00213 0.00319 0.00000 0.01822 -0.03156
|
|
62 5PX -1.21649 -1.16319 -0.56221 0.18944 0.63690
|
|
63 5PY -0.70234 -0.67157 0.97377 -0.85564 -0.18944
|
|
64 5PZ -0.17951 0.44330 0.00000 -0.49458 0.85663
|
|
65 5 H 1S -0.05018 0.00760 0.00000 0.09170 0.15882
|
|
66 2S -3.68130 -3.01137 0.00000 -1.10480 -1.91357
|
|
67 3S -0.71186 -0.45202 0.00000 0.44356 0.76827
|
|
68 4PX 0.00651 -0.00136 0.01246 0.00667 -0.00525
|
|
69 4PY -0.00376 0.00079 0.02159 0.01295 -0.00667
|
|
70 4PZ 0.00213 0.00319 0.00000 0.01822 0.03156
|
|
71 5PX 1.21649 1.16319 -0.56221 -0.18944 0.63690
|
|
72 5PY -0.70234 -0.67157 -0.97377 -0.85564 0.18944
|
|
73 5PZ -0.17951 0.44330 0.00000 -0.49458 -0.85663
|
|
74 6 H 1S 0.05018 0.00760 0.00000 0.18339 0.00000
|
|
75 2S 3.68130 -3.01137 0.00000 -2.20959 0.00000
|
|
76 3S 0.71186 -0.45202 0.00000 0.88712 0.00000
|
|
77 4PX 0.00000 0.00000 0.02493 0.00000 -0.01679
|
|
78 4PY 0.00752 0.00158 0.00000 0.00140 0.00000
|
|
79 4PZ 0.00213 -0.00319 0.00000 -0.03644 0.00000
|
|
80 5PX 0.00000 0.00000 -1.12441 0.00000 0.96501
|
|
81 5PY 1.40469 -1.34314 0.00000 -0.52753 0.00000
|
|
82 5PZ -0.17951 -0.44330 0.00000 0.98915 0.00000
|
|
83 7 H 1S 0.05018 0.00760 0.00000 -0.09170 -0.15882
|
|
84 2S 3.68130 -3.01137 0.00000 1.10480 1.91357
|
|
85 3S 0.71186 -0.45202 0.00000 -0.44356 -0.76827
|
|
86 4PX 0.00651 0.00136 -0.01246 0.00667 -0.00525
|
|
87 4PY -0.00376 -0.00079 -0.02159 0.01295 -0.00667
|
|
88 4PZ 0.00213 -0.00319 0.00000 0.01822 0.03156
|
|
89 5PX 1.21649 -1.16319 0.56221 -0.18944 0.63690
|
|
90 5PY -0.70234 0.67157 0.97377 -0.85564 0.18944
|
|
91 5PZ -0.17951 -0.44330 0.00000 -0.49458 -0.85663
|
|
92 8 H 1S 0.05018 0.00760 0.00000 -0.09170 0.15882
|
|
93 2S 3.68130 -3.01137 0.00000 1.10480 -1.91357
|
|
94 3S 0.71186 -0.45202 0.00000 -0.44356 0.76827
|
|
95 4PX -0.00651 -0.00136 -0.01246 -0.00667 -0.00525
|
|
96 4PY -0.00376 -0.00079 0.02159 0.01295 0.00667
|
|
97 4PZ 0.00213 -0.00319 0.00000 0.01822 -0.03156
|
|
98 5PX -1.21649 1.16319 0.56221 0.18944 0.63690
|
|
99 5PY -0.70234 0.67157 -0.97377 -0.85564 -0.18944
|
|
100 5PZ -0.17951 -0.44330 0.00000 -0.49458 0.85663
|
|
46 47 48 49 50
|
|
(EG)--V (EG)--V (EG)--V (EG)--V (A2U)--V
|
|
Eigenvalues -- 0.63101 0.63101 0.65733 0.65733 0.71721
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.14869
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.01229
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -8.65728
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.51491
|
|
5 5PX 0.00000 -0.00636 0.00000 -0.22854 0.00000
|
|
6 5PY 0.00636 0.00000 0.22854 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.34502
|
|
8 6PX 0.00000 6.85419 0.00000 1.98886 0.00000
|
|
9 6PY -6.85419 0.00000 -1.98886 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 9.93083
|
|
11 7PX 0.00000 0.59050 0.00000 -1.56531 0.00000
|
|
12 7PY -0.59050 0.00000 1.56531 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 2.39944
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.01008
|
|
15 8D+1 0.00000 0.00746 0.00000 0.00025 0.00000
|
|
16 8D-1 -0.00746 0.00000 -0.00025 0.00000 0.00000
|
|
17 8D+2 0.00368 0.00000 -0.00987 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.00368 0.00000 0.00987 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -2.54693
|
|
20 9D+1 0.00000 0.06851 0.00000 -0.06220 0.00000
|
|
21 9D-1 -0.06851 0.00000 0.06220 0.00000 0.00000
|
|
22 9D+2 1.00861 0.00000 2.18080 0.00000 0.00000
|
|
23 9D-2 0.00000 -1.00861 0.00000 -2.18080 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.14869
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.01229
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 8.65728
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 1.51491
|
|
28 5PX 0.00000 0.00636 0.00000 0.22854 0.00000
|
|
29 5PY -0.00636 0.00000 -0.22854 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.34502
|
|
31 6PX 0.00000 -6.85419 0.00000 -1.98886 0.00000
|
|
32 6PY 6.85419 0.00000 1.98886 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 9.93083
|
|
34 7PX 0.00000 -0.59050 0.00000 1.56531 0.00000
|
|
35 7PY 0.59050 0.00000 -1.56531 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 2.39944
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01008
|
|
38 8D+1 0.00000 0.00746 0.00000 0.00025 0.00000
|
|
39 8D-1 -0.00746 0.00000 -0.00025 0.00000 0.00000
|
|
40 8D+2 0.00368 0.00000 -0.00987 0.00000 0.00000
|
|
41 8D-2 0.00000 -0.00368 0.00000 0.00987 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 2.54693
|
|
43 9D+1 0.00000 0.06851 0.00000 -0.06220 0.00000
|
|
44 9D-1 -0.06851 0.00000 0.06220 0.00000 0.00000
|
|
45 9D+2 1.00861 0.00000 2.18080 0.00000 0.00000
|
|
46 9D-2 0.00000 -1.00861 0.00000 -2.18080 0.00000
|
|
47 3 H 1S 0.03662 0.00000 -0.11097 0.00000 0.02085
|
|
48 2S 12.94422 0.00000 6.57271 0.00000 -2.20596
|
|
49 3S 0.41428 0.00000 -1.96362 0.00000 -0.90723
|
|
50 4PX 0.00000 -0.01470 0.00000 -0.03724 0.00000
|
|
51 4PY 0.00314 0.00000 -0.01007 0.00000 -0.00367
|
|
52 4PZ -0.01521 0.00000 -0.01349 0.00000 0.01052
|
|
53 5PX 0.00000 0.40344 0.00000 1.85416 0.00000
|
|
54 5PY -4.91120 0.00000 -1.77481 0.00000 0.28838
|
|
55 5PZ -2.24682 0.00000 -1.26576 0.00000 -0.52569
|
|
56 4 H 1S -0.01831 0.03172 0.05548 -0.09610 0.02085
|
|
57 2S -6.47211 11.21002 -3.28635 5.69213 -2.20596
|
|
58 3S -0.20714 0.35878 0.98181 -1.70054 -0.90723
|
|
59 4PX -0.00500 -0.00603 -0.02049 -0.00176 0.00318
|
|
60 4PY 0.01181 0.00500 0.02541 0.02049 0.00183
|
|
61 4PZ 0.00760 -0.01317 0.00675 -0.01168 0.01052
|
|
62 5PX -1.95192 3.78426 0.03436 1.79465 -0.24975
|
|
63 5PY -1.53038 1.95192 -1.83432 -0.03436 -0.14419
|
|
64 5PZ 1.12341 -1.94580 0.63288 -1.09618 -0.52569
|
|
65 5 H 1S -0.01831 -0.03172 0.05548 0.09610 0.02085
|
|
66 2S -6.47211 -11.21002 -3.28635 -5.69213 -2.20596
|
|
67 3S -0.20714 -0.35878 0.98181 1.70054 -0.90723
|
|
68 4PX 0.00500 -0.00603 0.02049 -0.00176 -0.00318
|
|
69 4PY 0.01181 -0.00500 0.02541 -0.02049 0.00183
|
|
70 4PZ 0.00760 0.01317 0.00675 0.01168 0.01052
|
|
71 5PX 1.95192 3.78426 -0.03436 1.79465 0.24975
|
|
72 5PY -1.53038 -1.95192 -1.83432 0.03436 -0.14419
|
|
73 5PZ 1.12341 1.94580 0.63288 1.09618 -0.52569
|
|
74 6 H 1S 0.03662 0.00000 -0.11097 0.00000 -0.02085
|
|
75 2S 12.94422 0.00000 6.57271 0.00000 2.20596
|
|
76 3S 0.41428 0.00000 -1.96362 0.00000 0.90723
|
|
77 4PX 0.00000 0.01470 0.00000 0.03724 0.00000
|
|
78 4PY -0.00314 0.00000 0.01007 0.00000 -0.00367
|
|
79 4PZ 0.01521 0.00000 0.01349 0.00000 0.01052
|
|
80 5PX 0.00000 -0.40344 0.00000 -1.85416 0.00000
|
|
81 5PY 4.91120 0.00000 1.77481 0.00000 0.28838
|
|
82 5PZ 2.24682 0.00000 1.26576 0.00000 -0.52569
|
|
83 7 H 1S -0.01831 -0.03172 0.05548 0.09610 -0.02085
|
|
84 2S -6.47211 -11.21002 -3.28635 -5.69213 2.20596
|
|
85 3S -0.20714 -0.35878 0.98181 1.70054 0.90723
|
|
86 4PX -0.00500 0.00603 -0.02049 0.00176 -0.00318
|
|
87 4PY -0.01181 0.00500 -0.02541 0.02049 0.00183
|
|
88 4PZ -0.00760 -0.01317 -0.00675 -0.01168 0.01052
|
|
89 5PX -1.95192 -3.78426 0.03436 -1.79465 0.24975
|
|
90 5PY 1.53038 1.95192 1.83432 -0.03436 -0.14419
|
|
91 5PZ -1.12341 -1.94580 -0.63288 -1.09618 -0.52569
|
|
92 8 H 1S -0.01831 0.03172 0.05548 -0.09610 -0.02085
|
|
93 2S -6.47211 11.21002 -3.28635 5.69213 2.20596
|
|
94 3S -0.20714 0.35878 0.98181 -1.70054 0.90723
|
|
95 4PX 0.00500 0.00603 0.02049 0.00176 0.00318
|
|
96 4PY -0.01181 -0.00500 -0.02541 -0.02049 0.00183
|
|
97 4PZ -0.00760 0.01317 -0.00675 0.01168 0.01052
|
|
98 5PX 1.95192 -3.78426 -0.03436 -1.79465 -0.24975
|
|
99 5PY 1.53038 -1.95192 1.83432 0.03436 -0.14419
|
|
100 5PZ -1.12341 1.94580 -0.63288 1.09618 -0.52569
|
|
51 52 53 54 55
|
|
(A1G)--V (EU)--V (EU)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 0.72394 0.73247 0.73247 0.74325 0.79902
|
|
1 1 C 1S 0.00834 0.00000 0.00000 -0.00030 0.00000
|
|
2 2S -0.02941 0.00000 0.00000 -0.03699 0.00000
|
|
3 3S 2.91216 0.00000 0.00000 2.66371 0.00000
|
|
4 4S 1.86969 0.00000 0.00000 -0.32950 0.00000
|
|
5 5PX 0.00000 0.00000 0.06655 0.00000 0.00000
|
|
6 5PY 0.00000 -0.06655 0.00000 0.00000 0.06619
|
|
7 5PZ 0.01428 0.00000 0.00000 0.07701 0.00000
|
|
8 6PX 0.00000 0.00000 5.37111 0.00000 0.00000
|
|
9 6PY 0.00000 -5.37111 0.00000 0.00000 1.09295
|
|
10 6PZ -1.18019 0.00000 0.00000 8.19487 0.00000
|
|
11 7PX 0.00000 0.00000 -0.09532 0.00000 0.00000
|
|
12 7PY 0.00000 0.09532 0.00000 0.00000 0.19949
|
|
13 7PZ -0.43392 0.00000 0.00000 0.58566 0.00000
|
|
14 8D 0 0.03344 0.00000 0.00000 0.03830 0.00000
|
|
15 8D+1 0.00000 0.00000 0.01114 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.01114 0.00000 0.00000 -0.00340
|
|
17 8D+2 0.00000 -0.01245 0.00000 0.00000 -0.02321
|
|
18 8D-2 0.00000 0.00000 0.01245 0.00000 0.00000
|
|
19 9D 0 -2.53878 0.00000 0.00000 -3.66567 0.00000
|
|
20 9D+1 0.00000 0.00000 0.34566 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.34566 0.00000 0.00000 1.63094
|
|
22 9D+2 0.00000 0.77735 0.00000 0.00000 2.63460
|
|
23 9D-2 0.00000 0.00000 -0.77735 0.00000 0.00000
|
|
24 2 C 1S 0.00834 0.00000 0.00000 0.00030 0.00000
|
|
25 2S -0.02941 0.00000 0.00000 0.03699 0.00000
|
|
26 3S 2.91216 0.00000 0.00000 -2.66371 0.00000
|
|
27 4S 1.86969 0.00000 0.00000 0.32950 0.00000
|
|
28 5PX 0.00000 0.00000 0.06655 0.00000 0.00000
|
|
29 5PY 0.00000 -0.06655 0.00000 0.00000 0.06619
|
|
30 5PZ -0.01428 0.00000 0.00000 0.07701 0.00000
|
|
31 6PX 0.00000 0.00000 5.37111 0.00000 0.00000
|
|
32 6PY 0.00000 -5.37111 0.00000 0.00000 1.09295
|
|
33 6PZ 1.18019 0.00000 0.00000 8.19487 0.00000
|
|
34 7PX 0.00000 0.00000 -0.09532 0.00000 0.00000
|
|
35 7PY 0.00000 0.09532 0.00000 0.00000 0.19949
|
|
36 7PZ 0.43392 0.00000 0.00000 0.58566 0.00000
|
|
37 8D 0 0.03344 0.00000 0.00000 -0.03830 0.00000
|
|
38 8D+1 0.00000 0.00000 -0.01114 0.00000 0.00000
|
|
39 8D-1 0.00000 0.01114 0.00000 0.00000 0.00340
|
|
40 8D+2 0.00000 0.01245 0.00000 0.00000 0.02321
|
|
41 8D-2 0.00000 0.00000 -0.01245 0.00000 0.00000
|
|
42 9D 0 -2.53878 0.00000 0.00000 3.66567 0.00000
|
|
43 9D+1 0.00000 0.00000 -0.34566 0.00000 0.00000
|
|
44 9D-1 0.00000 0.34566 0.00000 0.00000 -1.63094
|
|
45 9D+2 0.00000 -0.77735 0.00000 0.00000 -2.63460
|
|
46 9D-2 0.00000 0.00000 0.77735 0.00000 0.00000
|
|
47 3 H 1S 0.03810 0.08102 0.00000 -0.01678 -0.02527
|
|
48 2S -1.66810 11.79830 0.00000 -5.76448 1.29026
|
|
49 3S -0.15950 -0.04703 0.00000 -0.27688 -0.19157
|
|
50 4PX 0.00000 0.00000 -0.01919 0.00000 0.00000
|
|
51 4PY 0.00336 0.02224 0.00000 -0.00776 -0.00546
|
|
52 4PZ -0.00555 -0.00858 0.00000 -0.02720 0.01322
|
|
53 5PX 0.00000 0.00000 1.27079 0.00000 0.00000
|
|
54 5PY -0.48574 -5.14060 0.00000 1.61723 0.04005
|
|
55 5PZ 1.24472 -1.42412 0.00000 2.22498 -1.16628
|
|
56 4 H 1S 0.03810 -0.04051 0.07016 -0.01678 0.01264
|
|
57 2S -1.66810 -5.89915 10.21762 -5.76448 -0.64513
|
|
58 3S -0.15950 0.02352 -0.04073 -0.27688 0.09579
|
|
59 4PX -0.00291 0.00132 -0.02147 0.00672 -0.00598
|
|
60 4PY -0.00168 0.01995 -0.00132 0.00388 0.00490
|
|
61 4PZ -0.00555 0.00429 -0.00743 -0.02720 -0.00661
|
|
62 5PX 0.42066 -1.67568 4.17315 -1.40056 0.88518
|
|
63 5PY 0.24287 -2.23824 1.67568 -0.80861 -1.49312
|
|
64 5PZ 1.24472 0.71206 -1.23332 2.22498 0.58314
|
|
65 5 H 1S 0.03810 -0.04051 -0.07016 -0.01678 0.01264
|
|
66 2S -1.66810 -5.89915 -10.21762 -5.76448 -0.64513
|
|
67 3S -0.15950 0.02352 0.04073 -0.27688 0.09579
|
|
68 4PX 0.00291 -0.00132 -0.02147 -0.00672 0.00598
|
|
69 4PY -0.00168 0.01995 0.00132 0.00388 0.00490
|
|
70 4PZ -0.00555 0.00429 0.00743 -0.02720 -0.00661
|
|
71 5PX -0.42066 1.67568 4.17315 1.40056 -0.88518
|
|
72 5PY 0.24287 -2.23824 -1.67568 -0.80861 -1.49312
|
|
73 5PZ 1.24472 0.71206 1.23332 2.22498 0.58314
|
|
74 6 H 1S 0.03810 -0.08102 0.00000 0.01678 0.02527
|
|
75 2S -1.66810 -11.79830 0.00000 5.76448 -1.29026
|
|
76 3S -0.15950 0.04703 0.00000 0.27688 0.19157
|
|
77 4PX 0.00000 0.00000 -0.01919 0.00000 0.00000
|
|
78 4PY -0.00336 0.02224 0.00000 -0.00776 -0.00546
|
|
79 4PZ 0.00555 -0.00858 0.00000 -0.02720 0.01322
|
|
80 5PX 0.00000 0.00000 1.27079 0.00000 0.00000
|
|
81 5PY 0.48574 -5.14060 0.00000 1.61723 0.04005
|
|
82 5PZ -1.24472 -1.42412 0.00000 2.22498 -1.16628
|
|
83 7 H 1S 0.03810 0.04051 0.07016 0.01678 -0.01264
|
|
84 2S -1.66810 5.89915 10.21762 5.76448 0.64513
|
|
85 3S -0.15950 -0.02352 -0.04073 0.27688 -0.09579
|
|
86 4PX -0.00291 -0.00132 -0.02147 -0.00672 0.00598
|
|
87 4PY 0.00168 0.01995 0.00132 0.00388 0.00490
|
|
88 4PZ 0.00555 0.00429 0.00743 -0.02720 -0.00661
|
|
89 5PX 0.42066 1.67568 4.17315 1.40056 -0.88518
|
|
90 5PY -0.24287 -2.23824 -1.67568 -0.80861 -1.49312
|
|
91 5PZ -1.24472 0.71206 1.23332 2.22498 0.58314
|
|
92 8 H 1S 0.03810 0.04051 -0.07016 0.01678 -0.01264
|
|
93 2S -1.66810 5.89915 -10.21762 5.76448 0.64513
|
|
94 3S -0.15950 -0.02352 0.04073 0.27688 -0.09579
|
|
95 4PX 0.00291 0.00132 -0.02147 0.00672 -0.00598
|
|
96 4PY 0.00168 0.01995 -0.00132 0.00388 0.00490
|
|
97 4PZ 0.00555 0.00429 -0.00743 -0.02720 -0.00661
|
|
98 5PX -0.42066 -1.67568 4.17315 -1.40056 0.88518
|
|
99 5PY -0.24287 -2.23824 1.67568 -0.80861 -1.49312
|
|
100 5PZ -1.24472 0.71206 -1.23332 2.22498 0.58314
|
|
56 57 58 59 60
|
|
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 0.79902 0.90554 0.90554 1.02467 1.02467
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.06619 0.00000 -0.05732 0.00000 -0.62527
|
|
6 5PY 0.00000 0.05732 0.00000 -0.62527 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 1.09295 0.00000 1.26070 0.00000 2.02048
|
|
9 6PY 0.00000 -1.26070 0.00000 2.02048 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.19949 0.00000 1.97865 0.00000 1.22639
|
|
12 7PY 0.00000 -1.97865 0.00000 1.22639 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.00340 0.00000 -0.07243 0.00000 0.09124
|
|
16 8D-1 0.00000 0.07243 0.00000 0.09124 0.00000
|
|
17 8D+2 0.00000 -0.06289 0.00000 -0.17031 0.00000
|
|
18 8D-2 -0.02321 0.00000 0.06289 0.00000 -0.17031
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 1.63094 0.00000 6.28207 0.00000 -0.05683
|
|
21 9D-1 0.00000 -6.28207 0.00000 -0.05683 0.00000
|
|
22 9D+2 0.00000 -0.07919 0.00000 0.94351 0.00000
|
|
23 9D-2 2.63460 0.00000 0.07919 0.00000 0.94351
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.06619 0.00000 0.05732 0.00000 0.62527
|
|
29 5PY 0.00000 -0.05732 0.00000 0.62527 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 1.09295 0.00000 -1.26070 0.00000 -2.02048
|
|
32 6PY 0.00000 1.26070 0.00000 -2.02048 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.19949 0.00000 -1.97865 0.00000 -1.22639
|
|
35 7PY 0.00000 1.97865 0.00000 -1.22639 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00340 0.00000 -0.07243 0.00000 0.09124
|
|
39 8D-1 0.00000 0.07243 0.00000 0.09124 0.00000
|
|
40 8D+2 0.00000 -0.06289 0.00000 -0.17031 0.00000
|
|
41 8D-2 0.02321 0.00000 0.06289 0.00000 -0.17031
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 -1.63094 0.00000 6.28207 0.00000 -0.05683
|
|
44 9D-1 0.00000 -6.28207 0.00000 -0.05683 0.00000
|
|
45 9D+2 0.00000 -0.07919 0.00000 0.94351 0.00000
|
|
46 9D-2 -2.63460 0.00000 0.07919 0.00000 0.94351
|
|
47 3 H 1S 0.00000 0.04665 0.00000 0.20972 0.00000
|
|
48 2S 0.00000 12.08832 0.00000 0.13446 0.00000
|
|
49 3S 0.00000 1.14851 0.00000 -0.44376 0.00000
|
|
50 4PX 0.00835 0.00000 0.00971 0.00000 -0.05328
|
|
51 4PY 0.00000 0.03317 0.00000 0.18033 0.00000
|
|
52 4PZ 0.00000 0.04029 0.00000 0.12717 0.00000
|
|
53 5PX -2.00418 0.00000 -0.84256 0.00000 -1.07457
|
|
54 5PY 0.00000 -4.33785 0.00000 -0.40449 0.00000
|
|
55 5PZ 0.00000 0.23641 0.00000 -0.54274 0.00000
|
|
56 4 H 1S 0.02189 -0.02333 0.04040 -0.10486 -0.18162
|
|
57 2S -1.11740 -6.04416 10.46879 -0.06723 -0.11645
|
|
58 3S 0.16591 -0.57425 0.99463 0.22188 0.38431
|
|
59 4PX -0.00201 0.01857 -0.02245 0.10115 0.12193
|
|
60 4PY -0.00598 0.00101 -0.01857 0.00512 0.10115
|
|
61 4PZ -0.01144 -0.02015 0.03489 -0.06358 -0.11013
|
|
62 5PX -0.47101 -2.24318 3.04275 0.29015 -0.57201
|
|
63 5PY 0.88518 -0.45255 2.24318 -0.90705 0.29015
|
|
64 5PZ 1.01003 -0.11821 0.20474 0.27137 0.47003
|
|
65 5 H 1S -0.02189 -0.02333 -0.04040 -0.10486 0.18162
|
|
66 2S 1.11740 -6.04416 -10.46879 -0.06723 0.11645
|
|
67 3S -0.16591 -0.57425 -0.99463 0.22188 -0.38431
|
|
68 4PX -0.00201 -0.01857 -0.02245 -0.10115 0.12193
|
|
69 4PY 0.00598 0.00101 0.01857 0.00512 -0.10115
|
|
70 4PZ 0.01144 -0.02015 -0.03489 -0.06358 0.11013
|
|
71 5PX -0.47101 2.24318 3.04275 -0.29015 -0.57201
|
|
72 5PY -0.88518 -0.45255 -2.24318 -0.90705 -0.29015
|
|
73 5PZ -1.01003 -0.11821 -0.20474 0.27137 -0.47003
|
|
74 6 H 1S 0.00000 0.04665 0.00000 0.20972 0.00000
|
|
75 2S 0.00000 12.08832 0.00000 0.13446 0.00000
|
|
76 3S 0.00000 1.14851 0.00000 -0.44376 0.00000
|
|
77 4PX 0.00835 0.00000 -0.00971 0.00000 0.05328
|
|
78 4PY 0.00000 -0.03317 0.00000 -0.18033 0.00000
|
|
79 4PZ 0.00000 -0.04029 0.00000 -0.12717 0.00000
|
|
80 5PX -2.00418 0.00000 0.84256 0.00000 1.07457
|
|
81 5PY 0.00000 4.33785 0.00000 0.40449 0.00000
|
|
82 5PZ 0.00000 -0.23641 0.00000 0.54274 0.00000
|
|
83 7 H 1S 0.02189 -0.02333 -0.04040 -0.10486 0.18162
|
|
84 2S -1.11740 -6.04416 -10.46879 -0.06723 0.11645
|
|
85 3S 0.16591 -0.57425 -0.99463 0.22188 -0.38431
|
|
86 4PX -0.00201 0.01857 0.02245 0.10115 -0.12193
|
|
87 4PY 0.00598 -0.00101 -0.01857 -0.00512 0.10115
|
|
88 4PZ 0.01144 0.02015 0.03489 0.06358 -0.11013
|
|
89 5PX -0.47101 -2.24318 -3.04275 0.29015 0.57201
|
|
90 5PY -0.88518 0.45255 2.24318 0.90705 0.29015
|
|
91 5PZ -1.01003 0.11821 0.20474 -0.27137 0.47003
|
|
92 8 H 1S -0.02189 -0.02333 0.04040 -0.10486 -0.18162
|
|
93 2S 1.11740 -6.04416 10.46879 -0.06723 -0.11645
|
|
94 3S -0.16591 -0.57425 0.99463 0.22188 0.38431
|
|
95 4PX -0.00201 -0.01857 0.02245 -0.10115 -0.12193
|
|
96 4PY -0.00598 -0.00101 0.01857 -0.00512 -0.10115
|
|
97 4PZ -0.01144 0.02015 -0.03489 0.06358 0.11013
|
|
98 5PX -0.47101 2.24318 -3.04275 -0.29015 0.57201
|
|
99 5PY 0.88518 0.45255 -2.24318 0.90705 -0.29015
|
|
100 5PZ 1.01003 0.11821 -0.20474 -0.27137 -0.47003
|
|
61 62 63 64 65
|
|
(A1G)--V (A2U)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 1.11229 1.15094 1.21835 1.21835 1.27246
|
|
1 1 C 1S 0.02799 0.04611 0.00000 0.00000 0.00777
|
|
2 2S -0.32448 -0.36502 0.00000 0.00000 0.26062
|
|
3 3S 1.69235 1.24195 0.00000 0.00000 2.71461
|
|
4 4S 2.97497 15.14542 0.00000 0.00000 0.05654
|
|
5 5PX 0.00000 0.00000 0.00000 -0.71390 0.00000
|
|
6 5PY 0.00000 0.00000 0.71390 0.00000 0.00000
|
|
7 5PZ -0.46548 -0.38083 0.00000 0.00000 -0.56006
|
|
8 6PX 0.00000 0.00000 0.00000 5.40180 0.00000
|
|
9 6PY 0.00000 0.00000 -5.40180 0.00000 0.00000
|
|
10 6PZ 1.32675 6.93634 0.00000 0.00000 2.17294
|
|
11 7PX 0.00000 0.00000 0.00000 1.59436 0.00000
|
|
12 7PY 0.00000 0.00000 -1.59436 0.00000 0.00000
|
|
13 7PZ 0.28688 -2.77416 0.00000 0.00000 0.69387
|
|
14 8D 0 -0.07997 -0.24056 0.00000 0.00000 0.31063
|
|
15 8D+1 0.00000 0.00000 0.00000 0.18554 0.00000
|
|
16 8D-1 0.00000 0.00000 -0.18554 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.14644 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 -0.14644 0.00000
|
|
19 9D 0 0.22714 -0.83914 0.00000 0.00000 -1.31550
|
|
20 9D+1 0.00000 0.00000 0.00000 -0.03742 0.00000
|
|
21 9D-1 0.00000 0.00000 0.03742 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 -0.67600 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.67600 0.00000
|
|
24 2 C 1S 0.02799 -0.04611 0.00000 0.00000 0.00777
|
|
25 2S -0.32448 0.36502 0.00000 0.00000 0.26062
|
|
26 3S 1.69235 -1.24195 0.00000 0.00000 2.71461
|
|
27 4S 2.97497 -15.14542 0.00000 0.00000 0.05654
|
|
28 5PX 0.00000 0.00000 0.00000 -0.71390 0.00000
|
|
29 5PY 0.00000 0.00000 0.71390 0.00000 0.00000
|
|
30 5PZ 0.46548 -0.38083 0.00000 0.00000 0.56006
|
|
31 6PX 0.00000 0.00000 0.00000 5.40180 0.00000
|
|
32 6PY 0.00000 0.00000 -5.40180 0.00000 0.00000
|
|
33 6PZ -1.32675 6.93634 0.00000 0.00000 -2.17294
|
|
34 7PX 0.00000 0.00000 0.00000 1.59436 0.00000
|
|
35 7PY 0.00000 0.00000 -1.59436 0.00000 0.00000
|
|
36 7PZ -0.28688 -2.77416 0.00000 0.00000 -0.69387
|
|
37 8D 0 -0.07997 0.24056 0.00000 0.00000 0.31063
|
|
38 8D+1 0.00000 0.00000 0.00000 -0.18554 0.00000
|
|
39 8D-1 0.00000 0.00000 0.18554 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 -0.14644 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.14644 0.00000
|
|
42 9D 0 0.22714 0.83914 0.00000 0.00000 -1.31550
|
|
43 9D+1 0.00000 0.00000 0.00000 0.03742 0.00000
|
|
44 9D-1 0.00000 0.00000 -0.03742 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.67600 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 -0.67600 0.00000
|
|
47 3 H 1S 0.45850 0.43331 -0.05660 0.00000 -0.29753
|
|
48 2S -1.76766 -4.63580 7.23029 0.00000 -0.63763
|
|
49 3S -0.31801 -0.08657 1.73309 0.00000 -0.01398
|
|
50 4PX 0.00000 0.00000 0.00000 -0.00725 0.00000
|
|
51 4PY 0.15134 0.16325 -0.23471 0.00000 -0.03735
|
|
52 4PZ 0.02755 0.00445 -0.06742 0.00000 0.07723
|
|
53 5PX 0.00000 0.00000 0.00000 -0.86244 0.00000
|
|
54 5PY 0.07052 0.88841 -1.90610 0.00000 0.14527
|
|
55 5PZ -0.24991 0.01634 -1.46626 0.00000 -0.22117
|
|
56 4 H 1S 0.45850 0.43331 0.02830 -0.04902 -0.29753
|
|
57 2S -1.76766 -4.63580 -3.61514 6.26161 -0.63763
|
|
58 3S -0.31801 -0.08657 -0.86654 1.50090 -0.01398
|
|
59 4PX -0.13106 -0.14138 -0.10477 0.17422 0.03234
|
|
60 4PY -0.07567 -0.08163 -0.05324 0.10477 0.01867
|
|
61 4PZ 0.02755 0.00445 0.03371 -0.05838 0.07723
|
|
62 5PX -0.06107 -0.76939 -1.19881 1.21397 -0.12581
|
|
63 5PY -0.03526 -0.44421 0.17030 1.19881 -0.07264
|
|
64 5PZ -0.24991 0.01634 0.73313 -1.26982 -0.22117
|
|
65 5 H 1S 0.45850 0.43331 0.02830 0.04902 -0.29753
|
|
66 2S -1.76766 -4.63580 -3.61514 -6.26161 -0.63763
|
|
67 3S -0.31801 -0.08657 -0.86654 -1.50090 -0.01398
|
|
68 4PX 0.13106 0.14138 0.10477 0.17422 -0.03234
|
|
69 4PY -0.07567 -0.08163 -0.05324 -0.10477 0.01867
|
|
70 4PZ 0.02755 0.00445 0.03371 0.05838 0.07723
|
|
71 5PX 0.06107 0.76939 1.19881 1.21397 0.12581
|
|
72 5PY -0.03526 -0.44421 0.17030 -1.19881 -0.07264
|
|
73 5PZ -0.24991 0.01634 0.73313 1.26982 -0.22117
|
|
74 6 H 1S 0.45850 -0.43331 0.05660 0.00000 -0.29753
|
|
75 2S -1.76766 4.63580 -7.23029 0.00000 -0.63763
|
|
76 3S -0.31801 0.08657 -1.73309 0.00000 -0.01398
|
|
77 4PX 0.00000 0.00000 0.00000 -0.00725 0.00000
|
|
78 4PY -0.15134 0.16325 -0.23471 0.00000 0.03735
|
|
79 4PZ -0.02755 0.00445 -0.06742 0.00000 -0.07723
|
|
80 5PX 0.00000 0.00000 0.00000 -0.86244 0.00000
|
|
81 5PY -0.07052 0.88841 -1.90610 0.00000 -0.14527
|
|
82 5PZ 0.24991 0.01634 -1.46626 0.00000 0.22117
|
|
83 7 H 1S 0.45850 -0.43331 -0.02830 -0.04902 -0.29753
|
|
84 2S -1.76766 4.63580 3.61514 6.26161 -0.63763
|
|
85 3S -0.31801 0.08657 0.86654 1.50090 -0.01398
|
|
86 4PX -0.13106 0.14138 0.10477 0.17422 0.03234
|
|
87 4PY 0.07567 -0.08163 -0.05324 -0.10477 -0.01867
|
|
88 4PZ -0.02755 0.00445 0.03371 0.05838 -0.07723
|
|
89 5PX -0.06107 0.76939 1.19881 1.21397 -0.12581
|
|
90 5PY 0.03526 -0.44421 0.17030 -1.19881 0.07264
|
|
91 5PZ 0.24991 0.01634 0.73313 1.26982 0.22117
|
|
92 8 H 1S 0.45850 -0.43331 -0.02830 0.04902 -0.29753
|
|
93 2S -1.76766 4.63580 3.61514 -6.26161 -0.63763
|
|
94 3S -0.31801 0.08657 0.86654 -1.50090 -0.01398
|
|
95 4PX 0.13106 -0.14138 -0.10477 0.17422 -0.03234
|
|
96 4PY 0.07567 -0.08163 -0.05324 0.10477 -0.01867
|
|
97 4PZ -0.02755 0.00445 0.03371 -0.05838 -0.07723
|
|
98 5PX 0.06107 -0.76939 -1.19881 1.21397 0.12581
|
|
99 5PY 0.03526 -0.44421 0.17030 1.19881 0.07264
|
|
100 5PZ 0.24991 0.01634 0.73313 -1.26982 0.22117
|
|
66 67 68 69 70
|
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 1.36400 1.44887 1.44887 1.51953 1.51953
|
|
1 1 C 1S 0.01929 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.35077 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -5.64861 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.76764 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 -0.19340 0.00000 -0.31486
|
|
6 5PY 0.00000 0.19340 0.00000 0.31486 0.00000
|
|
7 5PZ -0.74667 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 3.09500 0.00000 6.11215
|
|
9 6PY 0.00000 -3.09500 0.00000 -6.11215 0.00000
|
|
10 6PZ 17.84738 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.52740 0.00000 0.55314
|
|
12 7PY 0.00000 -0.52740 0.00000 -0.55314 0.00000
|
|
13 7PZ 1.89593 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.12290 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.44764 0.00000 -0.12414
|
|
16 8D-1 0.00000 0.44764 0.00000 0.12414 0.00000
|
|
17 8D+2 0.00000 -0.28125 0.00000 -0.34685 0.00000
|
|
18 8D-2 0.00000 0.00000 0.28125 0.00000 0.34685
|
|
19 9D 0 -3.78750 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.87020 0.00000 -0.40394
|
|
21 9D-1 0.00000 -1.87020 0.00000 0.40394 0.00000
|
|
22 9D+2 0.00000 2.05018 0.00000 1.79910 0.00000
|
|
23 9D-2 0.00000 0.00000 -2.05018 0.00000 -1.79910
|
|
24 2 C 1S -0.01929 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -0.35077 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 5.64861 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -1.76764 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 -0.19340 0.00000 0.31486
|
|
29 5PY 0.00000 0.19340 0.00000 -0.31486 0.00000
|
|
30 5PZ -0.74667 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 3.09500 0.00000 -6.11215
|
|
32 6PY 0.00000 -3.09500 0.00000 6.11215 0.00000
|
|
33 6PZ 17.84738 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 0.52740 0.00000 -0.55314
|
|
35 7PY 0.00000 -0.52740 0.00000 0.55314 0.00000
|
|
36 7PZ 1.89593 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 0.12290 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 0.44764 0.00000 -0.12414
|
|
39 8D-1 0.00000 -0.44764 0.00000 0.12414 0.00000
|
|
40 8D+2 0.00000 0.28125 0.00000 -0.34685 0.00000
|
|
41 8D-2 0.00000 0.00000 -0.28125 0.00000 0.34685
|
|
42 9D 0 3.78750 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 -1.87020 0.00000 -0.40394
|
|
44 9D-1 0.00000 1.87020 0.00000 0.40394 0.00000
|
|
45 9D+2 0.00000 -2.05018 0.00000 1.79910 0.00000
|
|
46 9D-2 0.00000 0.00000 2.05018 0.00000 -1.79910
|
|
47 3 H 1S -0.45921 0.78522 0.00000 0.72773 0.00000
|
|
48 2S -6.31291 4.10235 0.00000 7.05961 0.00000
|
|
49 3S -1.00174 0.38675 0.00000 -0.11338 0.00000
|
|
50 4PX 0.00000 0.00000 0.01418 0.00000 0.16422
|
|
51 4PY -0.02757 0.04286 0.00000 -0.07671 0.00000
|
|
52 4PZ 0.01341 0.03907 0.00000 0.10449 0.00000
|
|
53 5PX 0.00000 0.00000 0.22500 0.00000 0.24630
|
|
54 5PY 1.77571 -0.67959 0.00000 -1.47680 0.00000
|
|
55 5PZ 0.14258 0.57978 0.00000 -1.52764 0.00000
|
|
56 4 H 1S -0.45921 -0.39261 0.68002 -0.36387 0.63023
|
|
57 2S -6.31291 -2.05118 3.55274 -3.52981 6.11380
|
|
58 3S -1.00174 -0.19337 0.33493 0.05669 -0.09819
|
|
59 4PX 0.02387 0.02470 -0.02860 0.03790 0.09858
|
|
60 4PY 0.01378 0.00008 -0.02470 -0.14234 -0.03790
|
|
61 4PZ 0.01341 -0.01954 0.03384 -0.05224 0.09049
|
|
62 5PX -1.53781 -0.19685 0.56594 -0.53282 1.16918
|
|
63 5PY -0.88785 -0.33865 0.19685 -0.55393 0.53282
|
|
64 5PZ 0.14258 -0.28989 0.50210 0.76382 -1.32298
|
|
65 5 H 1S -0.45921 -0.39261 -0.68002 -0.36387 -0.63023
|
|
66 2S -6.31291 -2.05118 -3.55274 -3.52981 -6.11380
|
|
67 3S -1.00174 -0.19337 -0.33493 0.05669 0.09819
|
|
68 4PX -0.02387 -0.02470 -0.02860 -0.03790 0.09858
|
|
69 4PY 0.01378 0.00008 0.02470 -0.14234 0.03790
|
|
70 4PZ 0.01341 -0.01954 -0.03384 -0.05224 -0.09049
|
|
71 5PX 1.53781 0.19685 0.56594 0.53282 1.16918
|
|
72 5PY -0.88785 -0.33865 -0.19685 -0.55393 -0.53282
|
|
73 5PZ 0.14258 -0.28989 -0.50210 0.76382 1.32298
|
|
74 6 H 1S 0.45921 -0.78522 0.00000 0.72773 0.00000
|
|
75 2S 6.31291 -4.10235 0.00000 7.05961 0.00000
|
|
76 3S 1.00174 -0.38675 0.00000 -0.11338 0.00000
|
|
77 4PX 0.00000 0.00000 0.01418 0.00000 -0.16422
|
|
78 4PY -0.02757 0.04286 0.00000 0.07671 0.00000
|
|
79 4PZ 0.01341 0.03907 0.00000 -0.10449 0.00000
|
|
80 5PX 0.00000 0.00000 0.22500 0.00000 -0.24630
|
|
81 5PY 1.77571 -0.67959 0.00000 1.47680 0.00000
|
|
82 5PZ 0.14258 0.57978 0.00000 1.52764 0.00000
|
|
83 7 H 1S 0.45921 0.39261 0.68002 -0.36387 -0.63023
|
|
84 2S 6.31291 2.05118 3.55274 -3.52981 -6.11380
|
|
85 3S 1.00174 0.19337 0.33493 0.05669 0.09819
|
|
86 4PX -0.02387 -0.02470 -0.02860 0.03790 -0.09858
|
|
87 4PY 0.01378 0.00008 0.02470 0.14234 -0.03790
|
|
88 4PZ 0.01341 -0.01954 -0.03384 0.05224 0.09049
|
|
89 5PX 1.53781 0.19685 0.56594 -0.53282 -1.16918
|
|
90 5PY -0.88785 -0.33865 -0.19685 0.55393 0.53282
|
|
91 5PZ 0.14258 -0.28989 -0.50210 -0.76382 -1.32298
|
|
92 8 H 1S 0.45921 0.39261 -0.68002 -0.36387 0.63023
|
|
93 2S 6.31291 2.05118 -3.55274 -3.52981 6.11380
|
|
94 3S 1.00174 0.19337 -0.33493 0.05669 -0.09819
|
|
95 4PX 0.02387 0.02470 -0.02860 -0.03790 -0.09858
|
|
96 4PY 0.01378 0.00008 -0.02470 0.14234 0.03790
|
|
97 4PZ 0.01341 -0.01954 0.03384 0.05224 -0.09049
|
|
98 5PX -1.53781 -0.19685 0.56594 0.53282 -1.16918
|
|
99 5PY -0.88785 -0.33865 0.19685 0.55393 -0.53282
|
|
100 5PZ 0.14258 -0.28989 0.50210 -0.76382 1.32298
|
|
71 72 73 74 75
|
|
(EU)--V (EU)--V (A1U)--V (A1G)--V (A2G)--V
|
|
Eigenvalues -- 1.78582 1.78582 1.89925 1.91055 1.91303
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.16399 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -2.06786 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 11.76587 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.77308 0.00000
|
|
5 5PX -0.05067 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 -0.05067 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.11523 0.00000
|
|
8 6PX 0.84786 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.84786 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 1.82824 0.00000
|
|
11 7PX -0.07170 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 -0.07170 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.31054 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.07764 0.00000
|
|
15 8D+1 -0.49242 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.49242 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.54432 0.00000 0.00000 0.00000
|
|
18 8D-2 -0.54432 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 -0.49622 0.00000
|
|
20 9D+1 1.13889 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 1.13889 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 2.62915 0.00000 0.00000 0.00000
|
|
23 9D-2 2.62915 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 -0.16399 0.00000
|
|
25 2S 0.00000 0.00000 0.00000 -2.06786 0.00000
|
|
26 3S 0.00000 0.00000 0.00000 11.76587 0.00000
|
|
27 4S 0.00000 0.00000 0.00000 3.77308 0.00000
|
|
28 5PX -0.05067 0.00000 0.00000 0.00000 0.00000
|
|
29 5PY 0.00000 -0.05067 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 -0.11523 0.00000
|
|
31 6PX 0.84786 0.00000 0.00000 0.00000 0.00000
|
|
32 6PY 0.00000 0.84786 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -1.82824 0.00000
|
|
34 7PX -0.07170 0.00000 0.00000 0.00000 0.00000
|
|
35 7PY 0.00000 -0.07170 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -0.31054 0.00000
|
|
37 8D 0 0.00000 0.00000 0.00000 -0.07764 0.00000
|
|
38 8D+1 0.49242 0.00000 0.00000 0.00000 0.00000
|
|
39 8D-1 0.00000 0.49242 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.54432 0.00000 0.00000 0.00000
|
|
41 8D-2 0.54432 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -0.49622 0.00000
|
|
43 9D+1 -1.13889 0.00000 0.00000 0.00000 0.00000
|
|
44 9D-1 0.00000 -1.13889 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 -2.62915 0.00000 0.00000 0.00000
|
|
46 9D-2 -2.62915 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.00000 0.26048 0.00000 -0.42405 0.00000
|
|
48 2S 0.00000 0.47299 0.00000 -4.20104 0.00000
|
|
49 3S 0.00000 0.05553 0.00000 -0.44351 0.00000
|
|
50 4PX -0.24506 0.00000 0.47101 0.00000 -0.47767
|
|
51 4PY 0.00000 0.05621 0.00000 0.05359 0.00000
|
|
52 4PZ 0.00000 -0.13649 0.00000 0.12943 0.00000
|
|
53 5PX -1.31280 0.00000 -0.35716 0.00000 0.49161
|
|
54 5PY 0.00000 0.45369 0.00000 1.17491 0.00000
|
|
55 5PZ 0.00000 -0.55174 0.00000 0.54471 0.00000
|
|
56 4 H 1S -0.22558 -0.13024 0.00000 -0.42405 0.00000
|
|
57 2S -0.40962 -0.23650 0.00000 -4.20104 0.00000
|
|
58 3S -0.04809 -0.02776 0.00000 -0.44351 0.00000
|
|
59 4PX -0.01910 0.13045 -0.23551 -0.04641 0.23884
|
|
60 4PY 0.13045 -0.16974 0.40791 -0.02679 -0.41368
|
|
61 4PZ 0.11820 0.06825 0.00000 0.12943 0.00000
|
|
62 5PX 0.01207 0.76491 0.17858 -1.01750 -0.24580
|
|
63 5PY 0.76491 -0.87117 -0.30931 -0.58745 0.42575
|
|
64 5PZ 0.47783 0.27587 0.00000 0.54471 0.00000
|
|
65 5 H 1S 0.22558 -0.13024 0.00000 -0.42405 0.00000
|
|
66 2S 0.40962 -0.23650 0.00000 -4.20104 0.00000
|
|
67 3S 0.04809 -0.02776 0.00000 -0.44351 0.00000
|
|
68 4PX -0.01910 -0.13045 -0.23551 0.04641 0.23884
|
|
69 4PY -0.13045 -0.16974 -0.40791 -0.02679 0.41368
|
|
70 4PZ -0.11820 0.06825 0.00000 0.12943 0.00000
|
|
71 5PX 0.01207 -0.76491 0.17858 1.01750 -0.24580
|
|
72 5PY -0.76491 -0.87117 0.30931 -0.58745 -0.42575
|
|
73 5PZ -0.47783 0.27587 0.00000 0.54471 0.00000
|
|
74 6 H 1S 0.00000 -0.26048 0.00000 -0.42405 0.00000
|
|
75 2S 0.00000 -0.47299 0.00000 -4.20104 0.00000
|
|
76 3S 0.00000 -0.05553 0.00000 -0.44351 0.00000
|
|
77 4PX -0.24506 0.00000 0.47101 0.00000 0.47767
|
|
78 4PY 0.00000 0.05621 0.00000 -0.05359 0.00000
|
|
79 4PZ 0.00000 -0.13649 0.00000 -0.12943 0.00000
|
|
80 5PX -1.31280 0.00000 -0.35716 0.00000 -0.49161
|
|
81 5PY 0.00000 0.45369 0.00000 -1.17491 0.00000
|
|
82 5PZ 0.00000 -0.55174 0.00000 -0.54471 0.00000
|
|
83 7 H 1S -0.22558 0.13024 0.00000 -0.42405 0.00000
|
|
84 2S -0.40962 0.23650 0.00000 -4.20104 0.00000
|
|
85 3S -0.04809 0.02776 0.00000 -0.44351 0.00000
|
|
86 4PX -0.01910 -0.13045 -0.23551 -0.04641 -0.23884
|
|
87 4PY -0.13045 -0.16974 -0.40791 0.02679 -0.41368
|
|
88 4PZ -0.11820 0.06825 0.00000 -0.12943 0.00000
|
|
89 5PX 0.01207 -0.76491 0.17858 -1.01750 0.24580
|
|
90 5PY -0.76491 -0.87117 0.30931 0.58745 0.42575
|
|
91 5PZ -0.47783 0.27587 0.00000 -0.54471 0.00000
|
|
92 8 H 1S 0.22558 0.13024 0.00000 -0.42405 0.00000
|
|
93 2S 0.40962 0.23650 0.00000 -4.20104 0.00000
|
|
94 3S 0.04809 0.02776 0.00000 -0.44351 0.00000
|
|
95 4PX -0.01910 0.13045 -0.23551 0.04641 -0.23884
|
|
96 4PY 0.13045 -0.16974 0.40791 0.02679 0.41368
|
|
97 4PZ 0.11820 0.06825 0.00000 -0.12943 0.00000
|
|
98 5PX 0.01207 0.76491 0.17858 1.01750 0.24580
|
|
99 5PY 0.76491 -0.87117 -0.30931 0.58745 -0.42575
|
|
100 5PZ 0.47783 0.27587 0.00000 -0.54471 0.00000
|
|
76 77 78 79 80
|
|
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
|
|
Eigenvalues -- 1.94700 1.94700 2.03940 2.03940 2.10630
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05115
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.15511
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.32289
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.40185
|
|
5 5PX 0.00000 -0.03650 -0.02338 0.00000 0.00000
|
|
6 5PY 0.03650 0.00000 0.00000 0.02338 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.64378
|
|
8 6PX 0.00000 1.32893 0.76807 0.00000 0.00000
|
|
9 6PY -1.32893 0.00000 0.00000 -0.76807 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.64648
|
|
11 7PX 0.00000 1.27365 -0.29110 0.00000 0.00000
|
|
12 7PY -1.27365 0.00000 0.00000 0.29110 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.37634
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.57710
|
|
15 8D+1 0.00000 -0.48942 -0.15842 0.00000 0.00000
|
|
16 8D-1 0.48942 0.00000 0.00000 0.15842 0.00000
|
|
17 8D+2 0.50857 0.00000 0.00000 -0.00767 0.00000
|
|
18 8D-2 0.00000 -0.50857 0.00767 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.06265
|
|
20 9D+1 0.00000 4.18671 -0.15440 0.00000 0.00000
|
|
21 9D-1 -4.18671 0.00000 0.00000 0.15440 0.00000
|
|
22 9D+2 -0.89158 0.00000 0.00000 0.09369 0.00000
|
|
23 9D-2 0.00000 0.89158 -0.09369 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.05115
|
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.15511
|
|
26 3S 0.00000 0.00000 0.00000 0.00000 4.32289
|
|
27 4S 0.00000 0.00000 0.00000 0.00000 0.40185
|
|
28 5PX 0.00000 0.03650 -0.02338 0.00000 0.00000
|
|
29 5PY -0.03650 0.00000 0.00000 0.02338 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.64378
|
|
31 6PX 0.00000 -1.32893 0.76807 0.00000 0.00000
|
|
32 6PY 1.32893 0.00000 0.00000 -0.76807 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 0.00000 -2.64648
|
|
34 7PX 0.00000 -1.27365 -0.29110 0.00000 0.00000
|
|
35 7PY 1.27365 0.00000 0.00000 0.29110 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37634
|
|
37 8D 0 0.00000 0.00000 0.00000 0.00000 -0.57710
|
|
38 8D+1 0.00000 -0.48942 0.15842 0.00000 0.00000
|
|
39 8D-1 0.48942 0.00000 0.00000 -0.15842 0.00000
|
|
40 8D+2 0.50857 0.00000 0.00000 0.00767 0.00000
|
|
41 8D-2 0.00000 -0.50857 -0.00767 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 0.00000 -0.06265
|
|
43 9D+1 0.00000 4.18671 0.15440 0.00000 0.00000
|
|
44 9D-1 -4.18671 0.00000 0.00000 -0.15440 0.00000
|
|
45 9D+2 -0.89158 0.00000 0.00000 -0.09369 0.00000
|
|
46 9D-2 0.00000 0.89158 0.09369 0.00000 0.00000
|
|
47 3 H 1S 0.23872 0.00000 0.00000 -0.05044 -0.43225
|
|
48 2S 6.67080 0.00000 0.00000 1.78369 -1.10468
|
|
49 3S 0.83790 0.00000 0.00000 -0.39277 -0.06369
|
|
50 4PX 0.00000 -0.11768 -0.25705 0.00000 0.00000
|
|
51 4PY -0.12401 0.00000 0.00000 0.24142 -0.06116
|
|
52 4PZ 0.38907 0.00000 0.00000 -0.60560 -0.16281
|
|
53 5PX 0.00000 -1.17323 0.35124 0.00000 0.00000
|
|
54 5PY -2.45784 0.00000 0.00000 -0.85132 0.61809
|
|
55 5PZ 0.19342 0.00000 0.00000 -0.08940 -0.27230
|
|
56 4 H 1S -0.11936 0.20674 -0.04369 0.02522 -0.43225
|
|
57 2S -3.33540 5.77708 1.54472 -0.89185 -1.10468
|
|
58 3S -0.41895 0.72565 -0.34015 0.19639 -0.06369
|
|
59 4PX -0.10465 0.06359 -0.24533 -0.00677 0.05297
|
|
60 4PY 0.05725 0.10465 0.00677 0.25314 0.03058
|
|
61 4PZ -0.19454 0.33695 -0.52447 0.30280 -0.16281
|
|
62 5PX -1.57230 1.55007 0.72630 -0.21654 -0.53528
|
|
63 5PY 0.26546 1.57230 0.21654 -0.47626 -0.30905
|
|
64 5PZ -0.09671 0.16751 -0.07742 0.04470 -0.27230
|
|
65 5 H 1S -0.11936 -0.20674 0.04369 0.02522 -0.43225
|
|
66 2S -3.33540 -5.77708 -1.54472 -0.89185 -1.10468
|
|
67 3S -0.41895 -0.72565 0.34015 0.19639 -0.06369
|
|
68 4PX 0.10465 0.06359 -0.24533 0.00677 -0.05297
|
|
69 4PY 0.05725 -0.10465 -0.00677 0.25314 0.03058
|
|
70 4PZ -0.19454 -0.33695 0.52447 0.30280 -0.16281
|
|
71 5PX 1.57230 1.55007 0.72630 0.21654 0.53528
|
|
72 5PY 0.26546 -1.57230 -0.21654 -0.47626 -0.30905
|
|
73 5PZ -0.09671 -0.16751 0.07742 0.04470 -0.27230
|
|
74 6 H 1S 0.23872 0.00000 0.00000 0.05044 -0.43225
|
|
75 2S 6.67080 0.00000 0.00000 -1.78369 -1.10468
|
|
76 3S 0.83790 0.00000 0.00000 0.39277 -0.06369
|
|
77 4PX 0.00000 0.11768 -0.25705 0.00000 0.00000
|
|
78 4PY 0.12401 0.00000 0.00000 0.24142 0.06116
|
|
79 4PZ -0.38907 0.00000 0.00000 -0.60560 0.16281
|
|
80 5PX 0.00000 1.17323 0.35124 0.00000 0.00000
|
|
81 5PY 2.45784 0.00000 0.00000 -0.85132 -0.61809
|
|
82 5PZ -0.19342 0.00000 0.00000 -0.08940 0.27230
|
|
83 7 H 1S -0.11936 -0.20674 -0.04369 -0.02522 -0.43225
|
|
84 2S -3.33540 -5.77708 1.54472 0.89185 -1.10468
|
|
85 3S -0.41895 -0.72565 -0.34015 -0.19639 -0.06369
|
|
86 4PX -0.10465 -0.06359 -0.24533 0.00677 0.05297
|
|
87 4PY -0.05725 0.10465 -0.00677 0.25314 -0.03058
|
|
88 4PZ 0.19454 0.33695 0.52447 0.30280 0.16281
|
|
89 5PX -1.57230 -1.55007 0.72630 0.21654 -0.53528
|
|
90 5PY -0.26546 1.57230 -0.21654 -0.47626 0.30905
|
|
91 5PZ 0.09671 0.16751 0.07742 0.04470 0.27230
|
|
92 8 H 1S -0.11936 0.20674 0.04369 -0.02522 -0.43225
|
|
93 2S -3.33540 5.77708 -1.54472 0.89185 -1.10468
|
|
94 3S -0.41895 0.72565 0.34015 -0.19639 -0.06369
|
|
95 4PX 0.10465 -0.06359 -0.24533 -0.00677 -0.05297
|
|
96 4PY -0.05725 -0.10465 0.00677 0.25314 -0.03058
|
|
97 4PZ 0.19454 -0.33695 -0.52447 0.30280 0.16281
|
|
98 5PX 1.57230 -1.55007 0.72630 -0.21654 0.53528
|
|
99 5PY -0.26546 -1.57230 0.21654 -0.47626 0.30905
|
|
100 5PZ 0.09671 -0.16751 -0.07742 0.04470 0.27230
|
|
81 82 83 84 85
|
|
(EG)--V (EG)--V (A2U)--V (EG)--V (EG)--V
|
|
Eigenvalues -- 2.19262 2.19262 2.20141 2.24808 2.24808
|
|
1 1 C 1S 0.00000 0.00000 -0.11945 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -1.64840 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 9.36802 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.06240 0.00000 0.00000
|
|
5 5PX 0.00000 0.30163 0.00000 0.00000 -0.30621
|
|
6 5PY -0.30163 0.00000 0.00000 0.30621 0.00000
|
|
7 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000
|
|
8 6PX 0.00000 -0.27407 0.00000 0.00000 6.65299
|
|
9 6PY 0.27407 0.00000 0.00000 -6.65299 0.00000
|
|
10 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000
|
|
11 7PX 0.00000 -0.19741 0.00000 0.00000 0.27787
|
|
12 7PY 0.19741 0.00000 0.00000 -0.27787 0.00000
|
|
13 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 -0.27373 0.00000 0.00000
|
|
15 8D+1 0.00000 -0.40665 0.00000 0.00000 0.12156
|
|
16 8D-1 0.40665 0.00000 0.00000 -0.12156 0.00000
|
|
17 8D+2 -0.49932 0.00000 0.00000 0.20811 0.00000
|
|
18 8D-2 0.00000 0.49932 0.00000 0.00000 -0.20811
|
|
19 9D 0 0.00000 0.00000 -0.87055 0.00000 0.00000
|
|
20 9D+1 0.00000 0.87262 0.00000 0.00000 -0.54150
|
|
21 9D-1 -0.87262 0.00000 0.00000 0.54150 0.00000
|
|
22 9D+2 0.19287 0.00000 0.00000 1.09022 0.00000
|
|
23 9D-2 0.00000 -0.19287 0.00000 0.00000 -1.09022
|
|
24 2 C 1S 0.00000 0.00000 0.11945 0.00000 0.00000
|
|
25 2S 0.00000 0.00000 1.64840 0.00000 0.00000
|
|
26 3S 0.00000 0.00000 -9.36802 0.00000 0.00000
|
|
27 4S 0.00000 0.00000 -6.06240 0.00000 0.00000
|
|
28 5PX 0.00000 -0.30163 0.00000 0.00000 0.30621
|
|
29 5PY 0.30163 0.00000 0.00000 -0.30621 0.00000
|
|
30 5PZ 0.00000 0.00000 0.10876 0.00000 0.00000
|
|
31 6PX 0.00000 0.27407 0.00000 0.00000 -6.65299
|
|
32 6PY -0.27407 0.00000 0.00000 6.65299 0.00000
|
|
33 6PZ 0.00000 0.00000 4.66063 0.00000 0.00000
|
|
34 7PX 0.00000 0.19741 0.00000 0.00000 -0.27787
|
|
35 7PY -0.19741 0.00000 0.00000 0.27787 0.00000
|
|
36 7PZ 0.00000 0.00000 -0.86116 0.00000 0.00000
|
|
37 8D 0 0.00000 0.00000 0.27373 0.00000 0.00000
|
|
38 8D+1 0.00000 -0.40665 0.00000 0.00000 0.12156
|
|
39 8D-1 0.40665 0.00000 0.00000 -0.12156 0.00000
|
|
40 8D+2 -0.49932 0.00000 0.00000 0.20811 0.00000
|
|
41 8D-2 0.00000 0.49932 0.00000 0.00000 -0.20811
|
|
42 9D 0 0.00000 0.00000 0.87055 0.00000 0.00000
|
|
43 9D+1 0.00000 0.87262 0.00000 0.00000 -0.54150
|
|
44 9D-1 -0.87262 0.00000 0.00000 0.54150 0.00000
|
|
45 9D+2 0.19287 0.00000 0.00000 1.09022 0.00000
|
|
46 9D-2 0.00000 -0.19287 0.00000 0.00000 -1.09022
|
|
47 3 H 1S -0.14315 0.00000 -0.49362 1.04383 0.00000
|
|
48 2S 1.10836 0.00000 -4.66506 6.70825 0.00000
|
|
49 3S -0.50243 0.00000 -0.17903 -0.17071 0.00000
|
|
50 4PX 0.00000 -0.55671 0.00000 0.00000 -0.32665
|
|
51 4PY -0.13532 0.00000 0.08789 0.35122 0.00000
|
|
52 4PZ -0.18411 0.00000 -0.32022 -0.25560 0.00000
|
|
53 5PX 0.00000 0.25411 0.00000 0.00000 0.16453
|
|
54 5PY -0.22562 0.00000 1.43380 -1.94579 0.00000
|
|
55 5PZ 0.32167 0.00000 0.83611 -1.02632 0.00000
|
|
56 4 H 1S 0.07158 -0.12397 -0.49362 -0.52192 0.90398
|
|
57 2S -0.55418 0.95986 -4.66506 -3.35413 5.80952
|
|
58 3S 0.25121 -0.43511 -0.17903 0.08535 -0.14784
|
|
59 4PX -0.29966 -0.03769 -0.07612 0.01064 -0.34508
|
|
60 4PY 0.38370 0.29966 -0.04395 0.33279 -0.01064
|
|
61 4PZ 0.09205 -0.15944 -0.32022 0.12780 -0.22136
|
|
62 5PX 0.01234 0.23274 -1.24171 -0.77131 1.50047
|
|
63 5PY -0.24698 -0.01234 -0.71690 -0.60984 0.77131
|
|
64 5PZ -0.16083 0.27857 0.83611 0.51316 -0.88882
|
|
65 5 H 1S 0.07158 0.12397 -0.49362 -0.52192 -0.90398
|
|
66 2S -0.55418 -0.95986 -4.66506 -3.35413 -5.80952
|
|
67 3S 0.25121 0.43511 -0.17903 0.08535 0.14784
|
|
68 4PX 0.29966 -0.03769 0.07612 -0.01064 -0.34508
|
|
69 4PY 0.38370 -0.29966 -0.04395 0.33279 0.01064
|
|
70 4PZ 0.09205 0.15944 -0.32022 0.12780 0.22136
|
|
71 5PX -0.01234 0.23274 1.24171 0.77131 1.50047
|
|
72 5PY -0.24698 0.01234 -0.71690 -0.60984 -0.77131
|
|
73 5PZ -0.16083 -0.27857 0.83611 0.51316 0.88882
|
|
74 6 H 1S -0.14315 0.00000 0.49362 1.04383 0.00000
|
|
75 2S 1.10836 0.00000 4.66506 6.70825 0.00000
|
|
76 3S -0.50243 0.00000 0.17903 -0.17071 0.00000
|
|
77 4PX 0.00000 0.55671 0.00000 0.00000 0.32665
|
|
78 4PY 0.13532 0.00000 0.08789 -0.35122 0.00000
|
|
79 4PZ 0.18411 0.00000 -0.32022 0.25560 0.00000
|
|
80 5PX 0.00000 -0.25411 0.00000 0.00000 -0.16453
|
|
81 5PY 0.22562 0.00000 1.43380 1.94579 0.00000
|
|
82 5PZ -0.32167 0.00000 0.83611 1.02632 0.00000
|
|
83 7 H 1S 0.07158 0.12397 0.49362 -0.52192 -0.90398
|
|
84 2S -0.55418 -0.95986 4.66506 -3.35413 -5.80952
|
|
85 3S 0.25121 0.43511 0.17903 0.08535 0.14784
|
|
86 4PX -0.29966 0.03769 0.07612 0.01064 0.34508
|
|
87 4PY -0.38370 0.29966 -0.04395 -0.33279 -0.01064
|
|
88 4PZ -0.09205 -0.15944 -0.32022 -0.12780 -0.22136
|
|
89 5PX 0.01234 -0.23274 1.24171 -0.77131 -1.50047
|
|
90 5PY 0.24698 -0.01234 -0.71690 0.60984 0.77131
|
|
91 5PZ 0.16083 0.27857 0.83611 -0.51316 -0.88882
|
|
92 8 H 1S 0.07158 -0.12397 0.49362 -0.52192 0.90398
|
|
93 2S -0.55418 0.95986 4.66506 -3.35413 5.80952
|
|
94 3S 0.25121 -0.43511 0.17903 0.08535 -0.14784
|
|
95 4PX 0.29966 0.03769 -0.07612 -0.01064 0.34508
|
|
96 4PY -0.38370 -0.29966 -0.04395 -0.33279 0.01064
|
|
97 4PZ -0.09205 0.15944 -0.32022 -0.12780 0.22136
|
|
98 5PX -0.01234 -0.23274 -1.24171 0.77131 -1.50047
|
|
99 5PY 0.24698 0.01234 -0.71690 0.60984 -0.77131
|
|
100 5PZ 0.16083 -0.27857 0.83611 -0.51316 0.88882
|
|
86 87 88 89 90
|
|
(EU)--V (EU)--V (A1G)--V (A2U)--V (EU)--V
|
|
Eigenvalues -- 2.25963 2.25963 2.44911 2.49094 2.61725
|
|
1 1 C 1S 0.00000 0.00000 -0.05355 -0.04618 0.00000
|
|
2 2S 0.00000 0.00000 -0.46907 0.34102 0.00000
|
|
3 3S 0.00000 0.00000 4.88176 1.66217 0.00000
|
|
4 4S 0.00000 0.00000 1.51142 1.40210 0.00000
|
|
5 5PX 0.00000 -0.43503 0.00000 0.00000 0.00000
|
|
6 5PY 0.43503 0.00000 0.00000 0.00000 -0.35301
|
|
7 5PZ 0.00000 0.00000 0.13543 -0.24494 0.00000
|
|
8 6PX 0.00000 4.64147 0.00000 0.00000 0.00000
|
|
9 6PY -4.64147 0.00000 0.00000 0.00000 -1.23737
|
|
10 6PZ 0.00000 0.00000 1.34176 -0.65120 0.00000
|
|
11 7PX 0.00000 0.46795 0.00000 0.00000 0.00000
|
|
12 7PY -0.46795 0.00000 0.00000 0.00000 -0.14823
|
|
13 7PZ 0.00000 0.00000 -0.03167 -0.59565 0.00000
|
|
14 8D 0 0.00000 0.00000 0.47534 1.11893 0.00000
|
|
15 8D+1 0.00000 0.35925 0.00000 0.00000 0.00000
|
|
16 8D-1 -0.35925 0.00000 0.00000 0.00000 -0.36241
|
|
17 8D+2 0.11883 0.00000 0.00000 0.00000 -0.43442
|
|
18 8D-2 0.00000 -0.11883 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 -0.79802 -0.50125 0.00000
|
|
20 9D+1 0.00000 0.69442 0.00000 0.00000 0.00000
|
|
21 9D-1 -0.69442 0.00000 0.00000 0.00000 -0.13667
|
|
22 9D+2 1.21282 0.00000 0.00000 0.00000 -0.92748
|
|
23 9D-2 0.00000 -1.21282 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 -0.05355 0.04618 0.00000
|
|
25 2S 0.00000 0.00000 -0.46907 -0.34102 0.00000
|
|
26 3S 0.00000 0.00000 4.88176 -1.66217 0.00000
|
|
27 4S 0.00000 0.00000 1.51142 -1.40210 0.00000
|
|
28 5PX 0.00000 -0.43503 0.00000 0.00000 0.00000
|
|
29 5PY 0.43503 0.00000 0.00000 0.00000 -0.35301
|
|
30 5PZ 0.00000 0.00000 -0.13543 -0.24494 0.00000
|
|
31 6PX 0.00000 4.64147 0.00000 0.00000 0.00000
|
|
32 6PY -4.64147 0.00000 0.00000 0.00000 -1.23737
|
|
33 6PZ 0.00000 0.00000 -1.34176 -0.65120 0.00000
|
|
34 7PX 0.00000 0.46795 0.00000 0.00000 0.00000
|
|
35 7PY -0.46795 0.00000 0.00000 0.00000 -0.14823
|
|
36 7PZ 0.00000 0.00000 0.03167 -0.59565 0.00000
|
|
37 8D 0 0.00000 0.00000 0.47534 -1.11893 0.00000
|
|
38 8D+1 0.00000 -0.35925 0.00000 0.00000 0.00000
|
|
39 8D-1 0.35925 0.00000 0.00000 0.00000 0.36241
|
|
40 8D+2 -0.11883 0.00000 0.00000 0.00000 0.43442
|
|
41 8D-2 0.00000 0.11883 0.00000 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 -0.79802 0.50125 0.00000
|
|
43 9D+1 0.00000 -0.69442 0.00000 0.00000 0.00000
|
|
44 9D-1 0.69442 0.00000 0.00000 0.00000 0.13667
|
|
45 9D+2 -1.21282 0.00000 0.00000 0.00000 0.92748
|
|
46 9D-2 0.00000 1.21282 0.00000 0.00000 0.00000
|
|
47 3 H 1S 0.81925 0.00000 -0.21935 0.05718 -0.01553
|
|
48 2S 6.80788 0.00000 -1.81606 -0.64752 1.42608
|
|
49 3S 0.47365 0.00000 -0.15594 0.15828 0.14850
|
|
50 4PX 0.00000 -0.26880 0.00000 0.00000 0.00000
|
|
51 4PY 0.38679 0.00000 0.26865 0.27601 -0.42866
|
|
52 4PZ 0.22152 0.00000 -0.47885 -0.29440 0.15238
|
|
53 5PX 0.00000 0.34129 0.00000 0.00000 0.00000
|
|
54 5PY -2.17126 0.00000 0.29186 -0.02026 -0.53701
|
|
55 5PZ -0.74594 0.00000 0.35269 0.50816 -0.28805
|
|
56 4 H 1S -0.40963 0.70949 -0.21935 0.05718 0.00777
|
|
57 2S -3.40394 5.89580 -1.81606 -0.64752 -0.71304
|
|
58 3S -0.23683 0.41019 -0.15594 0.15828 -0.07425
|
|
59 4PX 0.05109 -0.35730 -0.23266 -0.23903 -0.51049
|
|
60 4PY 0.29830 -0.05109 -0.13433 -0.13801 0.45553
|
|
61 4PZ -0.11076 0.19184 -0.47885 -0.29440 -0.07619
|
|
62 5PX -0.79240 1.71377 -0.25276 0.01754 -0.36139
|
|
63 5PY -0.79878 0.79240 -0.14593 0.01013 0.08894
|
|
64 5PZ 0.37297 -0.64600 0.35269 0.50816 0.14402
|
|
65 5 H 1S -0.40963 -0.70949 -0.21935 0.05718 0.00777
|
|
66 2S -3.40394 -5.89580 -1.81606 -0.64752 -0.71304
|
|
67 3S -0.23683 -0.41019 -0.15594 0.15828 -0.07425
|
|
68 4PX -0.05109 -0.35730 0.23266 0.23903 0.51049
|
|
69 4PY 0.29830 0.05109 -0.13433 -0.13801 0.45553
|
|
70 4PZ -0.11076 -0.19184 -0.47885 -0.29440 -0.07619
|
|
71 5PX 0.79240 1.71377 0.25276 -0.01754 0.36139
|
|
72 5PY -0.79878 -0.79240 -0.14593 0.01013 0.08894
|
|
73 5PZ 0.37297 0.64600 0.35269 0.50816 0.14402
|
|
74 6 H 1S -0.81925 0.00000 -0.21935 -0.05718 0.01553
|
|
75 2S -6.80788 0.00000 -1.81606 0.64752 -1.42608
|
|
76 3S -0.47365 0.00000 -0.15594 -0.15828 -0.14850
|
|
77 4PX 0.00000 -0.26880 0.00000 0.00000 0.00000
|
|
78 4PY 0.38679 0.00000 -0.26865 0.27601 -0.42866
|
|
79 4PZ 0.22152 0.00000 0.47885 -0.29440 0.15238
|
|
80 5PX 0.00000 0.34129 0.00000 0.00000 0.00000
|
|
81 5PY -2.17126 0.00000 -0.29186 -0.02026 -0.53701
|
|
82 5PZ -0.74594 0.00000 -0.35269 0.50816 -0.28805
|
|
83 7 H 1S 0.40963 0.70949 -0.21935 -0.05718 -0.00777
|
|
84 2S 3.40394 5.89580 -1.81606 0.64752 0.71304
|
|
85 3S 0.23683 0.41019 -0.15594 -0.15828 0.07425
|
|
86 4PX -0.05109 -0.35730 -0.23266 0.23903 0.51049
|
|
87 4PY 0.29830 0.05109 0.13433 -0.13801 0.45553
|
|
88 4PZ -0.11076 -0.19184 0.47885 -0.29440 -0.07619
|
|
89 5PX 0.79240 1.71377 -0.25276 -0.01754 0.36139
|
|
90 5PY -0.79878 -0.79240 0.14593 0.01013 0.08894
|
|
91 5PZ 0.37297 0.64600 -0.35269 0.50816 0.14402
|
|
92 8 H 1S 0.40963 -0.70949 -0.21935 -0.05718 -0.00777
|
|
93 2S 3.40394 -5.89580 -1.81606 0.64752 0.71304
|
|
94 3S 0.23683 -0.41019 -0.15594 -0.15828 0.07425
|
|
95 4PX 0.05109 -0.35730 0.23266 -0.23903 -0.51049
|
|
96 4PY 0.29830 -0.05109 0.13433 -0.13801 0.45553
|
|
97 4PZ -0.11076 0.19184 0.47885 -0.29440 -0.07619
|
|
98 5PX -0.79240 1.71377 0.25276 0.01754 -0.36139
|
|
99 5PY -0.79878 0.79240 0.14593 0.01013 0.08894
|
|
100 5PZ 0.37297 -0.64600 -0.35269 0.50816 0.14402
|
|
91 92 93 94 95
|
|
(EU)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
|
Eigenvalues -- 2.61725 2.68304 2.68304 2.83707 2.87812
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.19021 -0.03534
|
|
2 2S 0.00000 0.00000 0.00000 -0.58894 0.97924
|
|
3 3S 0.00000 0.00000 0.00000 12.44218 1.73401
|
|
4 4S 0.00000 0.00000 0.00000 4.62041 1.16346
|
|
5 5PX 0.35301 0.00000 -0.53233 0.00000 0.00000
|
|
6 5PY 0.00000 0.53233 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.55336 0.31739
|
|
8 6PX 1.23737 0.00000 -0.64789 0.00000 0.00000
|
|
9 6PY 0.00000 0.64789 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 -9.45719 0.88671
|
|
11 7PX 0.14823 0.00000 -0.32579 0.00000 0.00000
|
|
12 7PY 0.00000 0.32579 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 -1.42951 0.12363
|
|
14 8D 0 0.00000 0.00000 0.00000 -0.37144 -0.47099
|
|
15 8D+1 0.36241 0.00000 0.34406 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.34406 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.74722 0.00000 0.00000 0.00000
|
|
18 8D-2 0.43442 0.00000 0.74722 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 2.59597 0.00473
|
|
20 9D+1 0.13667 0.00000 1.05381 0.00000 0.00000
|
|
21 9D-1 0.00000 -1.05381 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.15443 0.00000 0.00000 0.00000
|
|
23 9D-2 0.92748 0.00000 -0.15443 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.00000 0.00000 0.19021 -0.03534
|
|
25 2S 0.00000 0.00000 0.00000 0.58894 0.97924
|
|
26 3S 0.00000 0.00000 0.00000 -12.44218 1.73401
|
|
27 4S 0.00000 0.00000 0.00000 -4.62041 1.16346
|
|
28 5PX 0.35301 0.00000 0.53233 0.00000 0.00000
|
|
29 5PY 0.00000 -0.53233 0.00000 0.00000 0.00000
|
|
30 5PZ 0.00000 0.00000 0.00000 0.55336 -0.31739
|
|
31 6PX 1.23737 0.00000 0.64789 0.00000 0.00000
|
|
32 6PY 0.00000 -0.64789 0.00000 0.00000 0.00000
|
|
33 6PZ 0.00000 0.00000 0.00000 -9.45719 -0.88671
|
|
34 7PX 0.14823 0.00000 0.32579 0.00000 0.00000
|
|
35 7PY 0.00000 -0.32579 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00000 0.00000 0.00000 -1.42951 -0.12363
|
|
37 8D 0 0.00000 0.00000 0.00000 0.37144 -0.47099
|
|
38 8D+1 -0.36241 0.00000 0.34406 0.00000 0.00000
|
|
39 8D-1 0.00000 -0.34406 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 -0.74722 0.00000 0.00000 0.00000
|
|
41 8D-2 -0.43442 0.00000 0.74722 0.00000 0.00000
|
|
42 9D 0 0.00000 0.00000 0.00000 -2.59597 0.00473
|
|
43 9D+1 -0.13667 0.00000 1.05381 0.00000 0.00000
|
|
44 9D-1 0.00000 -1.05381 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.15443 0.00000 0.00000 0.00000
|
|
46 9D-2 -0.92748 0.00000 -0.15443 0.00000 0.00000
|
|
47 3 H 1S 0.00000 -0.53201 0.00000 -0.60086 -0.55379
|
|
48 2S 0.00000 1.93413 0.00000 1.06644 -0.88507
|
|
49 3S 0.00000 -0.13896 0.00000 0.21361 -0.11173
|
|
50 4PX -0.75026 0.00000 -0.39783 0.00000 0.00000
|
|
51 4PY 0.00000 0.35067 0.00000 0.56222 0.63405
|
|
52 4PZ 0.00000 0.70208 0.00000 0.45288 0.27585
|
|
53 5PX -0.29759 0.00000 0.22782 0.00000 0.00000
|
|
54 5PY 0.00000 -0.86099 0.00000 -0.28007 0.02213
|
|
55 5PZ 0.00000 -0.27768 0.00000 -0.23499 -0.12001
|
|
56 4 H 1S -0.01345 0.26601 -0.46074 -0.60086 -0.55379
|
|
57 2S 1.23502 -0.96706 1.67500 1.06644 -0.88507
|
|
58 3S 0.12861 0.06948 -0.12034 0.21361 -0.11173
|
|
59 4PX 0.13393 -0.02042 -0.36246 -0.48690 -0.54910
|
|
60 4PY 0.51049 0.38604 0.02042 -0.28111 -0.31702
|
|
61 4PZ 0.13197 -0.35104 0.60802 0.45288 0.27585
|
|
62 5PX 0.32836 -0.27417 0.70270 0.24255 -0.01917
|
|
63 5PY 0.36139 -0.38612 0.27417 0.14004 -0.01107
|
|
64 5PZ -0.24945 0.13884 -0.24048 -0.23499 -0.12001
|
|
65 5 H 1S 0.01345 0.26601 0.46074 -0.60086 -0.55379
|
|
66 2S -1.23502 -0.96706 -1.67500 1.06644 -0.88507
|
|
67 3S -0.12861 0.06948 0.12034 0.21361 -0.11173
|
|
68 4PX 0.13393 0.02042 -0.36246 0.48690 0.54910
|
|
69 4PY -0.51049 0.38604 -0.02042 -0.28111 -0.31702
|
|
70 4PZ -0.13197 -0.35104 -0.60802 0.45288 0.27585
|
|
71 5PX 0.32836 0.27417 0.70270 -0.24255 0.01917
|
|
72 5PY -0.36139 -0.38612 -0.27417 0.14004 -0.01107
|
|
73 5PZ 0.24945 0.13884 0.24048 -0.23499 -0.12001
|
|
74 6 H 1S 0.00000 -0.53201 0.00000 0.60086 -0.55379
|
|
75 2S 0.00000 1.93413 0.00000 -1.06644 -0.88507
|
|
76 3S 0.00000 -0.13896 0.00000 -0.21361 -0.11173
|
|
77 4PX -0.75026 0.00000 0.39783 0.00000 0.00000
|
|
78 4PY 0.00000 -0.35067 0.00000 0.56222 -0.63405
|
|
79 4PZ 0.00000 -0.70208 0.00000 0.45288 -0.27585
|
|
80 5PX -0.29759 0.00000 -0.22782 0.00000 0.00000
|
|
81 5PY 0.00000 0.86099 0.00000 -0.28007 -0.02213
|
|
82 5PZ 0.00000 0.27768 0.00000 -0.23499 0.12001
|
|
83 7 H 1S -0.01345 0.26601 0.46074 0.60086 -0.55379
|
|
84 2S 1.23502 -0.96706 -1.67500 -1.06644 -0.88507
|
|
85 3S 0.12861 0.06948 0.12034 -0.21361 -0.11173
|
|
86 4PX 0.13393 -0.02042 0.36246 0.48690 -0.54910
|
|
87 4PY -0.51049 -0.38604 0.02042 -0.28111 0.31702
|
|
88 4PZ -0.13197 0.35104 0.60802 0.45288 -0.27585
|
|
89 5PX 0.32836 -0.27417 -0.70270 -0.24255 -0.01917
|
|
90 5PY -0.36139 0.38612 0.27417 0.14004 0.01107
|
|
91 5PZ 0.24945 -0.13884 -0.24048 -0.23499 0.12001
|
|
92 8 H 1S 0.01345 0.26601 -0.46074 0.60086 -0.55379
|
|
93 2S -1.23502 -0.96706 1.67500 -1.06644 -0.88507
|
|
94 3S -0.12861 0.06948 -0.12034 -0.21361 -0.11173
|
|
95 4PX 0.13393 0.02042 0.36246 -0.48690 0.54910
|
|
96 4PY 0.51049 -0.38604 -0.02042 -0.28111 0.31702
|
|
97 4PZ 0.13197 0.35104 -0.60802 0.45288 -0.27585
|
|
98 5PX 0.32836 0.27417 -0.70270 0.24255 0.01917
|
|
99 5PY 0.36139 0.38612 -0.27417 0.14004 0.01107
|
|
100 5PZ -0.24945 -0.13884 0.24048 -0.23499 0.12001
|
|
96 97 98 99 100
|
|
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
|
Eigenvalues -- 2.92547 2.94549 2.94549 3.13483 3.13483
|
|
1 1 C 1S 0.29551 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 2.45775 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -20.73041 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.83495 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.70003 0.78965 0.00000
|
|
6 5PY 0.00000 0.70003 0.00000 0.00000 -0.78965
|
|
7 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.88259 2.69925 0.00000
|
|
9 6PY 0.00000 0.88259 0.00000 0.00000 -2.69925
|
|
10 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.15013 0.68230 0.00000
|
|
12 7PY 0.00000 0.15013 0.00000 0.00000 -0.68230
|
|
13 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 -1.01344 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 1.15639 0.66076 0.00000
|
|
16 8D-1 0.00000 1.15639 0.00000 0.00000 -0.66076
|
|
17 8D+2 0.00000 -0.48735 0.00000 0.00000 1.15928
|
|
18 8D-2 0.00000 0.00000 -0.48735 -1.15928 0.00000
|
|
19 9D 0 -5.26376 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.02526 -0.01954 0.00000
|
|
21 9D-1 0.00000 0.02526 0.00000 0.00000 0.01954
|
|
22 9D+2 0.00000 0.33256 0.00000 0.00000 -0.07234
|
|
23 9D-2 0.00000 0.00000 0.33256 0.07234 0.00000
|
|
24 2 C 1S -0.29551 0.00000 0.00000 0.00000 0.00000
|
|
25 2S -2.45775 0.00000 0.00000 0.00000 0.00000
|
|
26 3S 20.73041 0.00000 0.00000 0.00000 0.00000
|
|
27 4S -3.83495 0.00000 0.00000 0.00000 0.00000
|
|
28 5PX 0.00000 0.00000 -0.70003 0.78965 0.00000
|
|
29 5PY 0.00000 -0.70003 0.00000 0.00000 -0.78965
|
|
30 5PZ 0.35481 0.00000 0.00000 0.00000 0.00000
|
|
31 6PX 0.00000 0.00000 -0.88259 2.69925 0.00000
|
|
32 6PY 0.00000 -0.88259 0.00000 0.00000 -2.69925
|
|
33 6PZ 24.96822 0.00000 0.00000 0.00000 0.00000
|
|
34 7PX 0.00000 0.00000 -0.15013 0.68230 0.00000
|
|
35 7PY 0.00000 -0.15013 0.00000 0.00000 -0.68230
|
|
36 7PZ 0.73629 0.00000 0.00000 0.00000 0.00000
|
|
37 8D 0 1.01344 0.00000 0.00000 0.00000 0.00000
|
|
38 8D+1 0.00000 0.00000 1.15639 -0.66076 0.00000
|
|
39 8D-1 0.00000 1.15639 0.00000 0.00000 0.66076
|
|
40 8D+2 0.00000 -0.48735 0.00000 0.00000 -1.15928
|
|
41 8D-2 0.00000 0.00000 -0.48735 1.15928 0.00000
|
|
42 9D 0 5.26376 0.00000 0.00000 0.00000 0.00000
|
|
43 9D+1 0.00000 0.00000 0.02526 0.01954 0.00000
|
|
44 9D-1 0.00000 0.02526 0.00000 0.00000 -0.01954
|
|
45 9D+2 0.00000 0.33256 0.00000 0.00000 0.07234
|
|
46 9D-2 0.00000 0.00000 0.33256 -0.07234 0.00000
|
|
47 3 H 1S -0.14388 -0.96300 0.00000 0.00000 1.34350
|
|
48 2S -6.06122 -0.08907 0.00000 0.00000 2.90320
|
|
49 3S -0.59242 0.00460 0.00000 0.00000 0.70326
|
|
50 4PX 0.00000 0.00000 -0.22307 0.13465 0.00000
|
|
51 4PY 0.29215 0.88119 0.00000 0.00000 -0.86342
|
|
52 4PZ -0.28069 -0.05679 0.00000 0.00000 -0.44872
|
|
53 5PX 0.00000 0.00000 -0.34591 -0.41088 0.00000
|
|
54 5PY 1.30613 -0.09861 0.00000 0.00000 -0.56041
|
|
55 5PZ -0.03705 0.03175 0.00000 0.00000 -0.56478
|
|
56 4 H 1S -0.14388 0.48150 0.83398 1.16351 -0.67175
|
|
57 2S -6.06122 0.04453 0.07714 2.51424 -1.45160
|
|
58 3S -0.59242 -0.00230 -0.00398 0.60904 -0.35163
|
|
59 4PX -0.25301 0.47816 0.60513 0.68123 -0.31557
|
|
60 4PY -0.14607 0.05299 0.47816 0.31557 -0.31684
|
|
61 4PZ -0.28069 0.02840 0.04918 -0.38860 0.22436
|
|
62 5PX -1.13114 0.10708 -0.16044 0.31758 -0.42058
|
|
63 5PY -0.65306 -0.28409 0.10708 0.42058 0.16806
|
|
64 5PZ -0.03705 -0.01587 -0.02749 -0.48911 0.28239
|
|
65 5 H 1S -0.14388 0.48150 -0.83398 -1.16351 -0.67175
|
|
66 2S -6.06122 0.04453 -0.07714 -2.51424 -1.45160
|
|
67 3S -0.59242 -0.00230 0.00398 -0.60904 -0.35163
|
|
68 4PX 0.25301 -0.47816 0.60513 0.68123 0.31557
|
|
69 4PY -0.14607 0.05299 -0.47816 -0.31557 -0.31684
|
|
70 4PZ -0.28069 0.02840 -0.04918 0.38860 0.22436
|
|
71 5PX 1.13114 -0.10708 -0.16044 0.31758 0.42058
|
|
72 5PY -0.65306 -0.28409 -0.10708 -0.42058 0.16806
|
|
73 5PZ -0.03705 -0.01587 0.02749 0.48911 0.28239
|
|
74 6 H 1S 0.14388 -0.96300 0.00000 0.00000 -1.34350
|
|
75 2S 6.06122 -0.08907 0.00000 0.00000 -2.90320
|
|
76 3S 0.59242 0.00460 0.00000 0.00000 -0.70326
|
|
77 4PX 0.00000 0.00000 0.22307 0.13465 0.00000
|
|
78 4PY 0.29215 -0.88119 0.00000 0.00000 -0.86342
|
|
79 4PZ -0.28069 0.05679 0.00000 0.00000 -0.44872
|
|
80 5PX 0.00000 0.00000 0.34591 -0.41088 0.00000
|
|
81 5PY 1.30613 0.09861 0.00000 0.00000 -0.56041
|
|
82 5PZ -0.03705 -0.03175 0.00000 0.00000 -0.56478
|
|
83 7 H 1S 0.14388 0.48150 -0.83398 1.16351 0.67175
|
|
84 2S 6.06122 0.04453 -0.07714 2.51424 1.45160
|
|
85 3S 0.59242 -0.00230 0.00398 0.60904 0.35163
|
|
86 4PX 0.25301 0.47816 -0.60513 0.68123 0.31557
|
|
87 4PY -0.14607 -0.05299 0.47816 -0.31557 -0.31684
|
|
88 4PZ -0.28069 -0.02840 0.04918 0.38860 0.22436
|
|
89 5PX 1.13114 0.10708 0.16044 0.31758 0.42058
|
|
90 5PY -0.65306 0.28409 0.10708 -0.42058 0.16806
|
|
91 5PZ -0.03705 0.01587 -0.02749 0.48911 0.28239
|
|
92 8 H 1S 0.14388 0.48150 0.83398 -1.16351 0.67175
|
|
93 2S 6.06122 0.04453 0.07714 -2.51424 1.45160
|
|
94 3S 0.59242 -0.00230 -0.00398 -0.60904 0.35163
|
|
95 4PX -0.25301 -0.47816 -0.60513 0.68123 -0.31557
|
|
96 4PY -0.14607 -0.05299 -0.47816 0.31557 -0.31684
|
|
97 4PZ -0.28069 -0.02840 -0.04918 -0.38860 0.22436
|
|
98 5PX -1.13114 -0.10708 0.16044 0.31758 -0.42058
|
|
99 5PY -0.65306 0.28409 -0.10708 0.42058 0.16806
|
|
100 5PZ -0.03705 0.01587 0.02749 -0.48911 0.28239
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02978
|
|
2 2S -0.04901 0.14324
|
|
3 3S -0.05696 0.04368 0.02267
|
|
4 4S -0.02506 0.03150 0.00616 0.01503
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000
|
|
14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01064
|
|
19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01797
|
|
24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000
|
|
25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000
|
|
26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000
|
|
27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000
|
|
37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809
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|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255
|
|
47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000
|
|
48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000
|
|
49 3S -0.00031 0.00145 0.00007 0.00061 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544
|
|
51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000
|
|
52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692
|
|
54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000
|
|
55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000
|
|
56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961
|
|
57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381
|
|
58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228
|
|
59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371
|
|
60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528
|
|
61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458
|
|
62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630
|
|
63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541
|
|
64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613
|
|
65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961
|
|
66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381
|
|
67 3S -0.00031 0.00145 0.00007 0.00061 0.00228
|
|
68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371
|
|
69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528
|
|
70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458
|
|
71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630
|
|
72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541
|
|
73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613
|
|
74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000
|
|
75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000
|
|
76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000
|
|
79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206
|
|
81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000
|
|
82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000
|
|
83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044
|
|
84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905
|
|
85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220
|
|
86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033
|
|
87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010
|
|
88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071
|
|
89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929
|
|
90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655
|
|
91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089
|
|
92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044
|
|
93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905
|
|
94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220
|
|
95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033
|
|
96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010
|
|
97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071
|
|
98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929
|
|
99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655
|
|
100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089
|
|
6 7 8 9 10
|
|
6 5PY 0.18289
|
|
7 5PZ 0.00000 0.17927
|
|
8 6PX 0.00000 0.00000 0.01553
|
|
9 6PY 0.04863 0.00000 0.00000 0.01553
|
|
10 6PZ 0.00000 0.09949 0.00000 0.00000 0.05875
|
|
11 7PX 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
12 7PY 0.00222 0.00000 0.00000 0.00067 0.00000
|
|
13 7PZ 0.00000 0.00240 0.00000 0.00000 0.00015
|
|
14 8D 0 0.00000 -0.01380 0.00000 0.00000 -0.00834
|
|
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
16 8D-1 0.00807 0.00000 0.00000 0.00118 0.00000
|
|
17 8D+2 -0.01064 0.00000 0.00000 -0.00266 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00266 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00316 0.00000 0.00000 -0.00272
|
|
20 9D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
21 9D-1 -0.00419 0.00000 0.00000 -0.00180 0.00000
|
|
22 9D+2 0.01797 0.00000 0.00000 0.00507 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.02967 0.00000 0.00000 0.01568
|
|
25 2S 0.00000 -0.06320 0.00000 0.00000 -0.05497
|
|
26 3S 0.00000 -0.04706 0.00000 0.00000 -0.02959
|
|
27 4S 0.00000 -0.01639 0.00000 0.00000 -0.01432
|
|
28 5PX 0.00000 0.00000 0.02205 0.00000 0.00000
|
|
29 5PY 0.00095 0.00000 0.00000 0.02205 0.00000
|
|
30 5PZ 0.00000 -0.14969 0.00000 0.00000 -0.07241
|
|
31 6PX 0.00000 0.00000 0.01165 0.00000 0.00000
|
|
32 6PY 0.02205 0.00000 0.00000 0.01165 0.00000
|
|
33 6PZ 0.00000 -0.07241 0.00000 0.00000 -0.03364
|
|
34 7PX 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
35 7PY 0.00071 0.00000 0.00000 0.00045 0.00000
|
|
36 7PZ 0.00000 -0.01002 0.00000 0.00000 -0.00707
|
|
37 8D 0 0.00000 -0.01005 0.00000 0.00000 -0.00491
|
|
38 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
39 8D-1 0.00809 0.00000 0.00000 0.00118 0.00000
|
|
40 8D+2 -0.00131 0.00000 0.00000 0.00092 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00024
|
|
43 9D+1 0.00000 0.00000 0.00202 0.00000 0.00000
|
|
44 9D-1 0.00574 0.00000 0.00000 0.00202 0.00000
|
|
45 9D+2 -0.00255 0.00000 0.00000 -0.00282 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
47 3 H 1S 0.16121 0.05703 0.00000 0.04133 0.03266
|
|
48 2S 0.13141 0.02630 0.00000 0.02811 0.01364
|
|
49 3S 0.00263 0.00164 0.00000 0.00039 0.00105
|
|
50 4PX 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
51 4PY -0.00676 -0.00510 0.00000 -0.00183 -0.00293
|
|
52 4PZ -0.00529 0.00257 0.00000 -0.00130 0.00129
|
|
53 5PX 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
54 5PY -0.01942 -0.00297 0.00000 -0.00359 -0.00148
|
|
55 5PZ -0.00707 -0.00539 0.00000 -0.00038 -0.00341
|
|
56 4 H 1S -0.08060 0.05703 -0.03579 -0.02067 0.03266
|
|
57 2S -0.06571 0.02630 -0.02435 -0.01406 0.01364
|
|
58 3S -0.00131 0.00164 -0.00034 -0.00020 0.00105
|
|
59 4PX -0.00528 0.00441 -0.00102 -0.00139 0.00254
|
|
60 4PY 0.00239 0.00255 -0.00139 0.00058 0.00147
|
|
61 4PZ 0.00264 0.00257 0.00113 0.00065 0.00129
|
|
62 5PX -0.00541 0.00258 -0.00322 -0.00066 0.00128
|
|
63 5PY -0.01005 0.00149 -0.00066 -0.00246 0.00074
|
|
64 5PZ 0.00354 -0.00539 0.00033 0.00019 -0.00341
|
|
65 5 H 1S -0.08060 0.05703 0.03579 -0.02067 0.03266
|
|
66 2S -0.06571 0.02630 0.02435 -0.01406 0.01364
|
|
67 3S -0.00131 0.00164 0.00034 -0.00020 0.00105
|
|
68 4PX 0.00528 -0.00441 -0.00102 0.00139 -0.00254
|
|
69 4PY 0.00239 0.00255 0.00139 0.00058 0.00147
|
|
70 4PZ 0.00264 0.00257 -0.00113 0.00065 0.00129
|
|
71 5PX 0.00541 -0.00258 -0.00322 0.00066 -0.00128
|
|
72 5PY -0.01005 0.00149 0.00066 -0.00246 0.00074
|
|
73 5PZ 0.00354 -0.00539 -0.00033 0.00019 -0.00341
|
|
74 6 H 1S 0.01205 0.01763 0.00000 -0.01602 -0.00341
|
|
75 2S 0.05664 0.02026 0.00000 -0.00064 0.00807
|
|
76 3S 0.00254 0.00039 0.00000 0.00036 -0.00008
|
|
77 4PX 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
78 4PY -0.00027 0.00056 0.00000 -0.00088 -0.00121
|
|
79 4PZ 0.00082 -0.00377 0.00000 -0.00041 -0.00240
|
|
80 5PX 0.00000 0.00000 -0.00137 0.00000 0.00000
|
|
81 5PY 0.01308 0.00133 0.00000 0.00115 -0.00004
|
|
82 5PZ 0.01257 0.00332 0.00000 0.00249 0.00150
|
|
83 7 H 1S -0.00602 0.01763 -0.01387 0.00801 -0.00341
|
|
84 2S -0.02832 0.02026 -0.00055 0.00032 0.00807
|
|
85 3S -0.00127 0.00039 0.00031 -0.00018 -0.00008
|
|
86 4PX -0.00010 0.00048 -0.00053 0.00060 -0.00105
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98 5PX 0.00653 0.00023 0.00011 0.00033 -0.00021
|
|
99 5PY 0.00308 0.00007 -0.00002 0.00021 -0.00015
|
|
100 5PZ -0.00541 -0.00016 0.00018 -0.00050 0.00035
|
|
71 72 73 74 75
|
|
71 5PX 0.00248
|
|
72 5PY -0.00127 0.00102
|
|
73 5PZ 0.00149 -0.00086 0.00136
|
|
74 6 H 1S 0.00535 -0.00177 0.00688 0.19644
|
|
75 2S 0.00594 -0.00412 0.00541 0.13416 0.11767
|
|
76 3S 0.00018 -0.00017 0.00016 0.00373 0.00301
|
|
77 4PX 0.00032 -0.00021 0.00034 0.00000 0.00000
|
|
78 4PY 0.00014 0.00000 0.00040 0.01198 0.00628
|
|
79 4PZ 0.00023 -0.00011 0.00035 0.00552 0.00393
|
|
80 5PX -0.00017 0.00019 -0.00034 0.00000 0.00000
|
|
81 5PY 0.00099 -0.00085 0.00098 0.02117 0.01898
|
|
82 5PZ 0.00068 -0.00079 0.00042 0.00878 0.00968
|
|
83 7 H 1S -0.01198 0.00691 -0.01049 -0.01807 -0.04566
|
|
84 2S -0.01391 0.00803 -0.01149 -0.04566 -0.05092
|
|
85 3S -0.00039 0.00023 -0.00026 -0.00002 -0.00103
|
|
86 4PX -0.00043 0.00023 -0.00024 0.00056 -0.00255
|
|
87 4PY 0.00023 -0.00017 0.00014 -0.00516 -0.00261
|
|
88 4PZ -0.00039 0.00023 -0.00024 -0.00156 -0.00217
|
|
89 5PX -0.00214 0.00132 -0.00155 -0.00253 -0.00518
|
|
90 5PY 0.00132 -0.00061 0.00090 0.00742 0.00733
|
|
91 5PZ -0.00155 0.00090 -0.00105 -0.00190 -0.00387
|
|
92 8 H 1S 0.00421 -0.00375 0.00688 -0.01807 -0.04566
|
|
93 2S 0.00653 -0.00308 0.00541 -0.04566 -0.05092
|
|
94 3S 0.00023 -0.00007 0.00016 -0.00002 -0.00103
|
|
95 4PX 0.00011 0.00002 -0.00018 -0.00056 0.00255
|
|
96 4PY -0.00033 0.00021 -0.00050 -0.00516 -0.00261
|
|
97 4PZ 0.00021 -0.00015 0.00035 -0.00156 -0.00217
|
|
98 5PX -0.00119 0.00040 -0.00102 0.00253 0.00518
|
|
99 5PY -0.00040 0.00017 -0.00019 0.00742 0.00733
|
|
100 5PZ 0.00102 -0.00019 0.00042 -0.00190 -0.00387
|
|
76 77 78 79 80
|
|
76 3S 0.00011
|
|
77 4PX 0.00000 0.00016
|
|
78 4PY 0.00023 0.00000 0.00095
|
|
79 4PZ 0.00010 0.00000 0.00032 0.00027
|
|
80 5PX 0.00000 -0.00020 0.00000 0.00000 0.00028
|
|
81 5PY 0.00053 0.00000 0.00106 0.00067 0.00000
|
|
82 5PZ 0.00034 0.00000 0.00039 0.00019 0.00000
|
|
83 7 H 1S -0.00002 -0.00419 0.00306 -0.00156 0.00516
|
|
84 2S -0.00103 -0.00353 -0.00090 -0.00217 0.00376
|
|
85 3S 0.00000 -0.00007 0.00009 -0.00003 0.00006
|
|
86 4PX 0.00004 -0.00011 0.00041 -0.00004 0.00014
|
|
87 4PY -0.00011 0.00016 -0.00044 -0.00014 -0.00020
|
|
88 4PZ -0.00003 -0.00014 0.00003 0.00003 0.00017
|
|
89 5PX -0.00012 -0.00051 0.00012 -0.00014 0.00051
|
|
90 5PY 0.00014 0.00018 0.00019 0.00027 -0.00013
|
|
91 5PZ -0.00007 -0.00021 0.00002 -0.00020 0.00011
|
|
92 8 H 1S -0.00002 0.00419 0.00306 -0.00156 -0.00516
|
|
93 2S -0.00103 0.00353 -0.00090 -0.00217 -0.00376
|
|
94 3S 0.00000 0.00007 0.00009 -0.00003 -0.00006
|
|
95 4PX -0.00004 -0.00011 -0.00041 0.00004 0.00014
|
|
96 4PY -0.00011 -0.00016 -0.00044 -0.00014 0.00020
|
|
97 4PZ -0.00003 0.00014 0.00003 0.00003 -0.00017
|
|
98 5PX 0.00012 -0.00051 -0.00012 0.00014 0.00051
|
|
99 5PY 0.00014 -0.00018 0.00019 0.00027 0.00013
|
|
100 5PZ -0.00007 0.00021 0.00002 -0.00020 -0.00011
|
|
81 82 83 84 85
|
|
81 5PY 0.00322
|
|
82 5PZ 0.00172 0.00136
|
|
83 7 H 1S -0.00590 -0.00190 0.19644
|
|
84 2S -0.00815 -0.00387 0.13416 0.11767
|
|
85 3S -0.00017 -0.00007 0.00373 0.00301 0.00011
|
|
86 4PX -0.00026 -0.00009 0.01037 0.00543 0.00020
|
|
87 4PY -0.00047 -0.00020 -0.00599 -0.00314 -0.00011
|
|
88 4PZ -0.00026 -0.00020 0.00552 0.00393 0.00010
|
|
89 5PX -0.00087 -0.00061 0.01834 0.01644 0.00046
|
|
90 5PY 0.00109 0.00048 -0.01059 -0.00949 -0.00026
|
|
91 5PZ -0.00077 -0.00036 0.00878 0.00968 0.00034
|
|
92 8 H 1S -0.00590 -0.00190 -0.01807 -0.04566 -0.00002
|
|
93 2S -0.00815 -0.00387 -0.04566 -0.05092 -0.00103
|
|
94 3S -0.00017 -0.00007 -0.00002 -0.00103 0.00000
|
|
95 4PX 0.00026 0.00009 -0.00475 -0.00099 -0.00011
|
|
96 4PY -0.00047 -0.00020 0.00210 0.00351 0.00002
|
|
97 4PZ -0.00026 -0.00020 -0.00156 -0.00217 -0.00003
|
|
98 5PX 0.00087 0.00061 0.00769 0.00894 0.00018
|
|
99 5PY 0.00109 0.00048 -0.00152 0.00082 0.00003
|
|
100 5PZ -0.00077 -0.00036 -0.00190 -0.00387 -0.00007
|
|
86 87 88 89 90
|
|
86 4PX 0.00075
|
|
87 4PY -0.00034 0.00036
|
|
88 4PZ 0.00028 -0.00016 0.00027
|
|
89 5PX 0.00074 -0.00055 0.00058 0.00248
|
|
90 5PY -0.00055 0.00011 -0.00034 -0.00127 0.00102
|
|
91 5PZ 0.00034 -0.00019 0.00019 0.00149 -0.00086
|
|
92 8 H 1S 0.00475 0.00210 -0.00156 -0.00769 -0.00152
|
|
93 2S 0.00099 0.00351 -0.00217 -0.00894 0.00082
|
|
94 3S 0.00011 0.00002 -0.00003 -0.00018 0.00003
|
|
95 4PX -0.00060 0.00013 -0.00010 -0.00011 0.00035
|
|
96 4PY -0.00013 0.00005 0.00010 0.00041 -0.00021
|
|
97 4PZ 0.00010 0.00010 0.00003 -0.00031 -0.00001
|
|
98 5PX -0.00011 -0.00041 0.00031 0.00138 -0.00037
|
|
99 5PY -0.00035 -0.00021 -0.00001 0.00037 0.00022
|
|
100 5PZ 0.00013 0.00017 -0.00020 -0.00072 0.00029
|
|
91 92 93 94 95
|
|
91 5PZ 0.00136
|
|
92 8 H 1S -0.00190 0.19644
|
|
93 2S -0.00387 0.13416 0.11767
|
|
94 3S -0.00007 0.00373 0.00301 0.00011
|
|
95 4PX -0.00013 -0.01037 -0.00543 -0.00020 0.00075
|
|
96 4PY 0.00017 -0.00599 -0.00314 -0.00011 0.00034
|
|
97 4PZ -0.00020 0.00552 0.00393 0.00010 -0.00028
|
|
98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074
|
|
99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055
|
|
100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034
|
|
96 97 98 99 100
|
|
96 4PY 0.00036
|
|
97 4PZ -0.00016 0.00027
|
|
98 5PX 0.00055 -0.00058 0.00248
|
|
99 5PY 0.00011 -0.00034 0.00127 0.00102
|
|
100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02978
|
|
2 2S -0.04901 0.14324
|
|
3 3S -0.05696 0.04368 0.02267
|
|
4 4S -0.02506 0.03150 0.00616 0.01503
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.18289
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00078 -0.00125 -0.03654 0.01330 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.04863
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00723 0.00212 -0.02074 0.01264 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00222
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00712 -0.01191 -0.00396 -0.00391 0.00000
|
|
14 8D 0 -0.00103 0.00137 0.00342 -0.00175 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00807
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01064
|
|
19 9D 0 -0.00204 0.00004 0.00101 -0.00153 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00419
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.01797
|
|
24 2 C 1S 0.00550 -0.00940 -0.00340 0.01637 0.00000
|
|
25 2S -0.00940 0.01305 0.02256 -0.03043 0.00000
|
|
26 3S -0.00340 0.02256 0.01705 -0.00494 0.00000
|
|
27 4S 0.01637 -0.03043 -0.00494 -0.01493 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.02967 0.06320 0.04706 0.01639 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02205
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.01568 0.05497 0.02959 0.01432 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00341 -0.00398 0.00112 -0.00377 0.00000
|
|
37 8D 0 -0.00454 0.00922 0.00474 0.00201 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00809
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00131
|
|
42 9D 0 -0.00063 0.00672 0.00193 0.00158 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00574
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00255
|
|
47 3 H 1S -0.03423 0.07057 0.01040 0.01958 0.00000
|
|
48 2S 0.00021 0.01161 -0.00160 0.00280 0.00000
|
|
49 3S -0.00031 0.00145 0.00007 0.00061 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00544
|
|
51 4PY 0.00461 -0.00883 -0.00173 -0.00227 0.00000
|
|
52 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00692
|
|
54 5PY 0.00041 -0.00435 -0.00075 -0.00080 0.00000
|
|
55 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00000
|
|
56 4 H 1S -0.03423 0.07057 0.01040 0.01958 -0.13961
|
|
57 2S 0.00021 0.01161 -0.00160 0.00280 -0.11381
|
|
58 3S -0.00031 0.00145 0.00007 0.00061 -0.00228
|
|
59 4PX -0.00399 0.00764 0.00150 0.00197 -0.00371
|
|
60 4PY -0.00230 0.00441 0.00087 0.00114 -0.00528
|
|
61 4PZ 0.00163 -0.00328 -0.00151 -0.00064 0.00458
|
|
62 5PX -0.00035 0.00376 0.00065 0.00070 -0.01630
|
|
63 5PY -0.00020 0.00217 0.00037 0.00040 -0.00541
|
|
64 5PZ -0.00127 0.00004 0.00126 -0.00098 0.00613
|
|
65 5 H 1S -0.03423 0.07057 0.01040 0.01958 0.13961
|
|
66 2S 0.00021 0.01161 -0.00160 0.00280 0.11381
|
|
67 3S -0.00031 0.00145 0.00007 0.00061 0.00228
|
|
68 4PX 0.00399 -0.00764 -0.00150 -0.00197 -0.00371
|
|
69 4PY -0.00230 0.00441 0.00087 0.00114 0.00528
|
|
70 4PZ 0.00163 -0.00328 -0.00151 -0.00064 -0.00458
|
|
71 5PX 0.00035 -0.00376 -0.00065 -0.00070 -0.01630
|
|
72 5PY -0.00020 0.00217 0.00037 0.00040 0.00541
|
|
73 5PZ -0.00127 0.00004 0.00126 -0.00098 -0.00613
|
|
74 6 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.00000
|
|
75 2S 0.00336 -0.00109 -0.00363 -0.00323 0.00000
|
|
76 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 -0.00050
|
|
78 4PY 0.00012 -0.00067 0.00010 -0.00228 0.00000
|
|
79 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00206
|
|
81 5PY 0.00008 0.00087 0.00021 -0.00084 0.00000
|
|
82 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.00000
|
|
83 7 H 1S 0.00405 -0.01195 -0.00360 -0.01996 0.01044
|
|
84 2S 0.00336 -0.00109 -0.00363 -0.00323 0.04905
|
|
85 3S 0.00109 -0.00116 -0.00038 -0.00064 0.00220
|
|
86 4PX 0.00010 -0.00058 0.00009 -0.00198 -0.00033
|
|
87 4PY -0.00006 0.00034 -0.00005 0.00114 -0.00010
|
|
88 4PZ -0.00048 0.00075 0.00108 -0.00057 0.00071
|
|
89 5PX 0.00007 0.00076 0.00018 -0.00072 0.00929
|
|
90 5PY -0.00004 -0.00044 -0.00011 0.00042 -0.00655
|
|
91 5PZ 0.00237 -0.00439 -0.00196 -0.00108 0.01089
|
|
92 8 H 1S 0.00405 -0.01195 -0.00360 -0.01996 -0.01044
|
|
93 2S 0.00336 -0.00109 -0.00363 -0.00323 -0.04905
|
|
94 3S 0.00109 -0.00116 -0.00038 -0.00064 -0.00220
|
|
95 4PX -0.00010 0.00058 -0.00009 0.00198 -0.00033
|
|
96 4PY -0.00006 0.00034 -0.00005 0.00114 0.00010
|
|
97 4PZ -0.00048 0.00075 0.00108 -0.00057 -0.00071
|
|
98 5PX -0.00007 -0.00076 -0.00018 0.00072 0.00929
|
|
99 5PY -0.00004 -0.00044 -0.00011 0.00042 0.00655
|
|
100 5PZ 0.00237 -0.00439 -0.00196 -0.00108 -0.01089
|
|
6 7 8 9 10
|
|
6 5PY 0.18289
|
|
7 5PZ 0.00000 0.17927
|
|
8 6PX 0.00000 0.00000 0.01553
|
|
9 6PY 0.04863 0.00000 0.00000 0.01553
|
|
10 6PZ 0.00000 0.09949 0.00000 0.00000 0.05875
|
|
11 7PX 0.00000 0.00000 0.00067 0.00000 0.00000
|
|
12 7PY 0.00222 0.00000 0.00000 0.00067 0.00000
|
|
13 7PZ 0.00000 0.00240 0.00000 0.00000 0.00015
|
|
14 8D 0 0.00000 -0.01380 0.00000 0.00000 -0.00834
|
|
15 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
16 8D-1 0.00807 0.00000 0.00000 0.00118 0.00000
|
|
17 8D+2 -0.01064 0.00000 0.00000 -0.00266 0.00000
|
|
18 8D-2 0.00000 0.00000 -0.00266 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.00316 0.00000 0.00000 -0.00272
|
|
20 9D+1 0.00000 0.00000 -0.00180 0.00000 0.00000
|
|
21 9D-1 -0.00419 0.00000 0.00000 -0.00180 0.00000
|
|
22 9D+2 0.01797 0.00000 0.00000 0.00507 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00507 0.00000 0.00000
|
|
24 2 C 1S 0.00000 0.02967 0.00000 0.00000 0.01568
|
|
25 2S 0.00000 -0.06320 0.00000 0.00000 -0.05497
|
|
26 3S 0.00000 -0.04706 0.00000 0.00000 -0.02959
|
|
27 4S 0.00000 -0.01639 0.00000 0.00000 -0.01432
|
|
28 5PX 0.00000 0.00000 0.02205 0.00000 0.00000
|
|
29 5PY 0.00095 0.00000 0.00000 0.02205 0.00000
|
|
30 5PZ 0.00000 -0.14969 0.00000 0.00000 -0.07241
|
|
31 6PX 0.00000 0.00000 0.01165 0.00000 0.00000
|
|
32 6PY 0.02205 0.00000 0.00000 0.01165 0.00000
|
|
33 6PZ 0.00000 -0.07241 0.00000 0.00000 -0.03364
|
|
34 7PX 0.00000 0.00000 0.00045 0.00000 0.00000
|
|
35 7PY 0.00071 0.00000 0.00000 0.00045 0.00000
|
|
36 7PZ 0.00000 -0.01002 0.00000 0.00000 -0.00707
|
|
37 8D 0 0.00000 -0.01005 0.00000 0.00000 -0.00491
|
|
38 8D+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
39 8D-1 0.00809 0.00000 0.00000 0.00118 0.00000
|
|
40 8D+2 -0.00131 0.00000 0.00000 0.00092 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
42 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00024
|
|
43 9D+1 0.00000 0.00000 0.00202 0.00000 0.00000
|
|
44 9D-1 0.00574 0.00000 0.00000 0.00202 0.00000
|
|
45 9D+2 -0.00255 0.00000 0.00000 -0.00282 0.00000
|
|
46 9D-2 0.00000 0.00000 -0.00282 0.00000 0.00000
|
|
47 3 H 1S 0.16121 0.05703 0.00000 0.04133 0.03266
|
|
48 2S 0.13141 0.02630 0.00000 0.02811 0.01364
|
|
49 3S 0.00263 0.00164 0.00000 0.00039 0.00105
|
|
50 4PX 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
51 4PY -0.00676 -0.00510 0.00000 -0.00183 -0.00293
|
|
52 4PZ -0.00529 0.00257 0.00000 -0.00130 0.00129
|
|
53 5PX 0.00000 0.00000 -0.00208 0.00000 0.00000
|
|
54 5PY -0.01942 -0.00297 0.00000 -0.00359 -0.00148
|
|
55 5PZ -0.00707 -0.00539 0.00000 -0.00038 -0.00341
|
|
56 4 H 1S -0.08060 0.05703 -0.03579 -0.02067 0.03266
|
|
57 2S -0.06571 0.02630 -0.02435 -0.01406 0.01364
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70 4PZ -0.00393 -0.00010 0.00028 -0.00016 0.00027
|
|
71 5PX -0.01644 -0.00046 0.00074 -0.00055 0.00058
|
|
72 5PY 0.00949 0.00026 -0.00055 0.00011 -0.00034
|
|
73 5PZ -0.00968 -0.00034 0.00034 -0.00019 0.00019
|
|
74 6 H 1S -0.02337 -0.00164 0.00047 0.00055 0.00136
|
|
75 2S -0.03695 -0.00126 0.00124 0.00135 0.00151
|
|
76 3S -0.00126 -0.00005 0.00012 0.00001 0.00008
|
|
77 4PX -0.00179 -0.00007 0.00000 -0.00002 0.00003
|
|
78 4PY -0.00040 -0.00010 0.00000 0.00001 0.00007
|
|
79 4PZ -0.00151 -0.00008 0.00008 0.00000 -0.00004
|
|
80 5PX 0.00060 0.00006 0.00005 -0.00005 0.00002
|
|
81 5PY -0.00720 -0.00024 0.00030 0.00027 0.00025
|
|
82 5PZ -0.00541 -0.00016 0.00052 0.00010 0.00035
|
|
83 7 H 1S 0.06545 0.00200 -0.00020 0.00011 -0.00029
|
|
84 2S 0.08602 0.00272 -0.00216 0.00125 -0.00187
|
|
85 3S 0.00272 0.00006 -0.00003 0.00002 -0.00005
|
|
86 4PX 0.00216 0.00003 0.00001 -0.00002 0.00003
|
|
87 4PY -0.00125 -0.00002 -0.00002 -0.00002 -0.00002
|
|
88 4PZ 0.00187 0.00005 0.00003 -0.00002 -0.00011
|
|
89 5PX 0.01391 0.00039 -0.00043 0.00023 -0.00039
|
|
90 5PY -0.00803 -0.00023 0.00023 -0.00017 0.00023
|
|
91 5PZ 0.01149 0.00026 -0.00024 0.00014 -0.00024
|
|
92 8 H 1S -0.02337 -0.00164 -0.00024 -0.00068 0.00136
|
|
93 2S -0.03695 -0.00126 -0.00055 -0.00175 0.00151
|
|
94 3S -0.00126 -0.00005 0.00005 -0.00011 0.00008
|
|
95 4PX -0.00055 0.00005 0.00002 0.00001 -0.00004
|
|
96 4PY 0.00175 0.00011 -0.00001 -0.00001 -0.00006
|
|
97 4PZ -0.00151 -0.00008 0.00004 -0.00006 -0.00004
|
|
98 5PX 0.00653 0.00023 0.00011 0.00033 -0.00021
|
|
99 5PY 0.00308 0.00007 -0.00002 0.00021 -0.00015
|
|
100 5PZ -0.00541 -0.00016 0.00018 -0.00050 0.00035
|
|
71 72 73 74 75
|
|
71 5PX 0.00248
|
|
72 5PY -0.00127 0.00102
|
|
73 5PZ 0.00149 -0.00086 0.00136
|
|
74 6 H 1S 0.00535 -0.00177 0.00688 0.19644
|
|
75 2S 0.00594 -0.00412 0.00541 0.13416 0.11767
|
|
76 3S 0.00018 -0.00017 0.00016 0.00373 0.00301
|
|
77 4PX 0.00032 -0.00021 0.00034 0.00000 0.00000
|
|
78 4PY 0.00014 0.00000 0.00040 0.01198 0.00628
|
|
79 4PZ 0.00023 -0.00011 0.00035 0.00552 0.00393
|
|
80 5PX -0.00017 0.00019 -0.00034 0.00000 0.00000
|
|
81 5PY 0.00099 -0.00085 0.00098 0.02117 0.01898
|
|
82 5PZ 0.00068 -0.00079 0.00042 0.00878 0.00968
|
|
83 7 H 1S -0.01198 0.00691 -0.01049 -0.01807 -0.04566
|
|
84 2S -0.01391 0.00803 -0.01149 -0.04566 -0.05092
|
|
85 3S -0.00039 0.00023 -0.00026 -0.00002 -0.00103
|
|
86 4PX -0.00043 0.00023 -0.00024 0.00056 -0.00255
|
|
87 4PY 0.00023 -0.00017 0.00014 -0.00516 -0.00261
|
|
88 4PZ -0.00039 0.00023 -0.00024 -0.00156 -0.00217
|
|
89 5PX -0.00214 0.00132 -0.00155 -0.00253 -0.00518
|
|
90 5PY 0.00132 -0.00061 0.00090 0.00742 0.00733
|
|
91 5PZ -0.00155 0.00090 -0.00105 -0.00190 -0.00387
|
|
92 8 H 1S 0.00421 -0.00375 0.00688 -0.01807 -0.04566
|
|
93 2S 0.00653 -0.00308 0.00541 -0.04566 -0.05092
|
|
94 3S 0.00023 -0.00007 0.00016 -0.00002 -0.00103
|
|
95 4PX 0.00011 0.00002 -0.00018 -0.00056 0.00255
|
|
96 4PY -0.00033 0.00021 -0.00050 -0.00516 -0.00261
|
|
97 4PZ 0.00021 -0.00015 0.00035 -0.00156 -0.00217
|
|
98 5PX -0.00119 0.00040 -0.00102 0.00253 0.00518
|
|
99 5PY -0.00040 0.00017 -0.00019 0.00742 0.00733
|
|
100 5PZ 0.00102 -0.00019 0.00042 -0.00190 -0.00387
|
|
76 77 78 79 80
|
|
76 3S 0.00011
|
|
77 4PX 0.00000 0.00016
|
|
78 4PY 0.00023 0.00000 0.00095
|
|
79 4PZ 0.00010 0.00000 0.00032 0.00027
|
|
80 5PX 0.00000 -0.00020 0.00000 0.00000 0.00028
|
|
81 5PY 0.00053 0.00000 0.00106 0.00067 0.00000
|
|
82 5PZ 0.00034 0.00000 0.00039 0.00019 0.00000
|
|
83 7 H 1S -0.00002 -0.00419 0.00306 -0.00156 0.00516
|
|
84 2S -0.00103 -0.00353 -0.00090 -0.00217 0.00376
|
|
85 3S 0.00000 -0.00007 0.00009 -0.00003 0.00006
|
|
86 4PX 0.00004 -0.00011 0.00041 -0.00004 0.00014
|
|
87 4PY -0.00011 0.00016 -0.00044 -0.00014 -0.00020
|
|
88 4PZ -0.00003 -0.00014 0.00003 0.00003 0.00017
|
|
89 5PX -0.00012 -0.00051 0.00012 -0.00014 0.00051
|
|
90 5PY 0.00014 0.00018 0.00019 0.00027 -0.00013
|
|
91 5PZ -0.00007 -0.00021 0.00002 -0.00020 0.00011
|
|
92 8 H 1S -0.00002 0.00419 0.00306 -0.00156 -0.00516
|
|
93 2S -0.00103 0.00353 -0.00090 -0.00217 -0.00376
|
|
94 3S 0.00000 0.00007 0.00009 -0.00003 -0.00006
|
|
95 4PX -0.00004 -0.00011 -0.00041 0.00004 0.00014
|
|
96 4PY -0.00011 -0.00016 -0.00044 -0.00014 0.00020
|
|
97 4PZ -0.00003 0.00014 0.00003 0.00003 -0.00017
|
|
98 5PX 0.00012 -0.00051 -0.00012 0.00014 0.00051
|
|
99 5PY 0.00014 -0.00018 0.00019 0.00027 0.00013
|
|
100 5PZ -0.00007 0.00021 0.00002 -0.00020 -0.00011
|
|
81 82 83 84 85
|
|
81 5PY 0.00322
|
|
82 5PZ 0.00172 0.00136
|
|
83 7 H 1S -0.00590 -0.00190 0.19644
|
|
84 2S -0.00815 -0.00387 0.13416 0.11767
|
|
85 3S -0.00017 -0.00007 0.00373 0.00301 0.00011
|
|
86 4PX -0.00026 -0.00009 0.01037 0.00543 0.00020
|
|
87 4PY -0.00047 -0.00020 -0.00599 -0.00314 -0.00011
|
|
88 4PZ -0.00026 -0.00020 0.00552 0.00393 0.00010
|
|
89 5PX -0.00087 -0.00061 0.01834 0.01644 0.00046
|
|
90 5PY 0.00109 0.00048 -0.01059 -0.00949 -0.00026
|
|
91 5PZ -0.00077 -0.00036 0.00878 0.00968 0.00034
|
|
92 8 H 1S -0.00590 -0.00190 -0.01807 -0.04566 -0.00002
|
|
93 2S -0.00815 -0.00387 -0.04566 -0.05092 -0.00103
|
|
94 3S -0.00017 -0.00007 -0.00002 -0.00103 0.00000
|
|
95 4PX 0.00026 0.00009 -0.00475 -0.00099 -0.00011
|
|
96 4PY -0.00047 -0.00020 0.00210 0.00351 0.00002
|
|
97 4PZ -0.00026 -0.00020 -0.00156 -0.00217 -0.00003
|
|
98 5PX 0.00087 0.00061 0.00769 0.00894 0.00018
|
|
99 5PY 0.00109 0.00048 -0.00152 0.00082 0.00003
|
|
100 5PZ -0.00077 -0.00036 -0.00190 -0.00387 -0.00007
|
|
86 87 88 89 90
|
|
86 4PX 0.00075
|
|
87 4PY -0.00034 0.00036
|
|
88 4PZ 0.00028 -0.00016 0.00027
|
|
89 5PX 0.00074 -0.00055 0.00058 0.00248
|
|
90 5PY -0.00055 0.00011 -0.00034 -0.00127 0.00102
|
|
91 5PZ 0.00034 -0.00019 0.00019 0.00149 -0.00086
|
|
92 8 H 1S 0.00475 0.00210 -0.00156 -0.00769 -0.00152
|
|
93 2S 0.00099 0.00351 -0.00217 -0.00894 0.00082
|
|
94 3S 0.00011 0.00002 -0.00003 -0.00018 0.00003
|
|
95 4PX -0.00060 0.00013 -0.00010 -0.00011 0.00035
|
|
96 4PY -0.00013 0.00005 0.00010 0.00041 -0.00021
|
|
97 4PZ 0.00010 0.00010 0.00003 -0.00031 -0.00001
|
|
98 5PX -0.00011 -0.00041 0.00031 0.00138 -0.00037
|
|
99 5PY -0.00035 -0.00021 -0.00001 0.00037 0.00022
|
|
100 5PZ 0.00013 0.00017 -0.00020 -0.00072 0.00029
|
|
91 92 93 94 95
|
|
91 5PZ 0.00136
|
|
92 8 H 1S -0.00190 0.19644
|
|
93 2S -0.00387 0.13416 0.11767
|
|
94 3S -0.00007 0.00373 0.00301 0.00011
|
|
95 4PX -0.00013 -0.01037 -0.00543 -0.00020 0.00075
|
|
96 4PY 0.00017 -0.00599 -0.00314 -0.00011 0.00034
|
|
97 4PZ -0.00020 0.00552 0.00393 0.00010 -0.00028
|
|
98 5PX 0.00072 -0.01834 -0.01644 -0.00046 0.00074
|
|
99 5PY 0.00029 -0.01059 -0.00949 -0.00026 0.00055
|
|
100 5PZ -0.00036 0.00878 0.00968 0.00034 -0.00034
|
|
96 97 98 99 100
|
|
96 4PY 0.00036
|
|
97 4PZ -0.00016 0.00027
|
|
98 5PX 0.00055 -0.00058 0.00248
|
|
99 5PY 0.00011 -0.00034 0.00127 0.00102
|
|
100 5PZ -0.00019 0.00019 -0.00149 -0.00086 0.00136
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05957
|
|
2 2S -0.02021 0.28648
|
|
3 3S -0.02046 0.06993 0.04534
|
|
4 4S -0.00373 0.02678 0.00945 0.03006
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36577
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05162
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00016 -0.00034 0.00165 0.00000
|
|
25 2S -0.00016 0.00341 0.01321 -0.01808 0.00000
|
|
26 3S -0.00034 0.01321 0.01750 -0.00559 0.00000
|
|
27 4S 0.00165 -0.01808 -0.00559 -0.02455 0.00000
|
|
28 5PX 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
29 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 5PZ -0.00119 0.02461 0.02088 0.00255 0.00000
|
|
31 6PX 0.00000 0.00000 0.00000 0.00000 0.00851
|
|
32 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 6PZ -0.00347 0.05644 0.03565 0.00884 0.00000
|
|
34 7PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
35 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 7PZ 0.00038 -0.00242 0.00114 -0.00391 0.00000
|
|
37 8D 0 -0.00051 0.00510 0.00138 0.00007 0.00000
|
|
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00295
|
|
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 9D 0 -0.00017 0.00684 0.00155 0.00030 0.00000
|
|
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00397
|
|
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 3 H 1S -0.00353 0.04736 0.00951 0.01327 0.00000
|
|
48 2S 0.00004 0.01095 -0.00235 0.00411 0.00000
|
|
49 3S -0.00003 0.00081 0.00008 0.00109 0.00000
|
|
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00239
|
|
51 4PY -0.00084 0.00659 0.00079 0.00025 0.00000
|
|
52 4PZ -0.00012 0.00096 0.00027 0.00003 0.00000
|
|
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00426
|
|
54 5PY -0.00010 0.00466 0.00083 0.00040 0.00000
|
|
55 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00000
|
|
56 4 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818
|
|
57 2S 0.00004 0.01095 -0.00235 0.00411 0.03843
|
|
58 3S -0.00003 0.00081 0.00008 0.00109 0.00013
|
|
59 4PX -0.00063 0.00494 0.00059 0.00019 0.00142
|
|
60 4PY -0.00021 0.00165 0.00020 0.00006 0.00251
|
|
61 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170
|
|
62 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366
|
|
63 5PY -0.00003 0.00116 0.00021 0.00010 0.00122
|
|
64 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108
|
|
65 5 H 1S -0.00353 0.04736 0.00951 0.01327 0.08818
|
|
66 2S 0.00004 0.01095 -0.00235 0.00411 0.03843
|
|
67 3S -0.00003 0.00081 0.00008 0.00109 0.00013
|
|
68 4PX -0.00063 0.00494 0.00059 0.00019 0.00142
|
|
69 4PY -0.00021 0.00165 0.00020 0.00006 0.00251
|
|
70 4PZ -0.00012 0.00096 0.00027 0.00003 0.00170
|
|
71 5PX -0.00008 0.00349 0.00062 0.00030 -0.00366
|
|
72 5PY -0.00003 0.00116 0.00021 0.00010 0.00122
|
|
73 5PZ 0.00013 -0.00002 -0.00055 0.00019 0.00108
|
|
74 6 H 1S 0.00000 -0.00036 -0.00071 -0.00785 0.00000
|
|
75 2S 0.00013 -0.00030 -0.00221 -0.00308 0.00000
|
|
76 3S 0.00007 -0.00046 -0.00031 -0.00090 0.00000
|
|
77 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PY 0.00000 -0.00001 0.00001 -0.00014 0.00000
|
|
79 4PZ 0.00000 0.00002 0.00018 -0.00007 0.00000
|
|
80 5PX 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
81 5PY 0.00000 0.00023 0.00009 -0.00027 0.00000
|
|
82 5PZ 0.00020 -0.00221 -0.00159 -0.00066 0.00000
|
|
83 7 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023
|
|
84 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458
|
|
85 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008
|
|
86 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000
|
|
87 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
88 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002
|
|
89 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049
|
|
90 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035
|
|
91 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218
|
|
92 8 H 1S 0.00000 -0.00036 -0.00071 -0.00785 -0.00023
|
|
93 2S 0.00013 -0.00030 -0.00221 -0.00308 -0.00458
|
|
94 3S 0.00007 -0.00046 -0.00031 -0.00090 -0.00008
|
|
95 4PX 0.00000 -0.00001 0.00001 -0.00011 0.00000
|
|
96 4PY 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
97 4PZ 0.00000 0.00002 0.00018 -0.00007 -0.00002
|
|
98 5PX 0.00000 0.00017 0.00007 -0.00020 0.00049
|
|
99 5PY 0.00000 0.00006 0.00002 -0.00007 -0.00035
|
|
100 5PZ 0.00020 -0.00221 -0.00159 -0.00066 -0.00218
|
|
6 7 8 9 10
|
|
6 5PY 0.36577
|
|
7 5PZ 0.00000 0.35853
|
|
8 6PX 0.00000 0.00000 0.03106
|
|
9 6PY 0.05162 0.00000 0.00000 0.03106
|
|
10 6PZ 0.00000 0.10561 0.00000 0.00000 0.11749
|
|
11 7PX 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
12 7PY 0.00068 0.00000 0.00000 0.00081 0.00000
|
|
13 7PZ 0.00000 0.00073 0.00000 0.00000 0.00019
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 2 C 1S 0.00000 -0.00119 0.00000 0.00000 -0.00347
|
|
25 2S 0.00000 0.02461 0.00000 0.00000 0.05644
|
|
26 3S 0.00000 0.02088 0.00000 0.00000 0.03565
|
|
27 4S 0.00000 0.00255 0.00000 0.00000 0.00884
|
|
28 5PX 0.00000 0.00000 0.00851 0.00000 0.00000
|
|
29 5PY 0.00013 0.00000 0.00000 0.00851 0.00000
|
|
30 5PZ 0.00000 0.07838 0.00000 0.00000 0.02852
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|
|
91 5PZ 0.00375 0.00008 0.00001 0.00000 0.00001
|
|
92 8 H 1S -0.00337 -0.00052 0.00000 0.00000 -0.00001
|
|
93 2S -0.01810 -0.00103 0.00000 -0.00009 -0.00017
|
|
94 3S -0.00103 -0.00008 0.00000 0.00000 -0.00001
|
|
95 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 4PY -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
97 4PZ -0.00017 -0.00001 0.00000 0.00000 0.00000
|
|
98 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
99 5PY -0.00091 -0.00001 0.00000 0.00000 -0.00002
|
|
100 5PZ -0.00366 -0.00007 0.00000 -0.00006 -0.00008
|
|
71 72 73 74 75
|
|
71 5PX 0.00497
|
|
72 5PY 0.00000 0.00203
|
|
73 5PZ 0.00000 0.00000 0.00272
|
|
74 6 H 1S -0.00061 0.00012 -0.00206 0.39289
|
|
75 2S -0.00152 0.00061 -0.00366 0.18376 0.23535
|
|
76 3S -0.00003 0.00002 -0.00007 0.00226 0.00426
|
|
77 4PX 0.00001 0.00000 -0.00004 0.00000 0.00000
|
|
78 4PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
79 4PZ -0.00002 0.00001 -0.00008 0.00000 0.00000
|
|
80 5PX -0.00004 -0.00002 0.00014 0.00000 0.00000
|
|
81 5PY -0.00009 -0.00029 -0.00023 0.00000 0.00000
|
|
82 5PZ -0.00028 0.00019 -0.00029 0.00000 0.00000
|
|
83 7 H 1S 0.00081 0.00027 0.00093 -0.00218 -0.02106
|
|
84 2S 0.00344 0.00115 0.00375 -0.02106 -0.05163
|
|
85 3S 0.00010 0.00003 0.00008 -0.00001 -0.00111
|
|
86 4PX 0.00001 0.00001 0.00001 0.00004 -0.00038
|
|
87 4PY 0.00001 0.00000 0.00000 0.00072 0.00068
|
|
88 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000
|
|
89 5PX 0.00022 0.00022 0.00058 -0.00106 -0.00289
|
|
90 5PY 0.00022 -0.00005 0.00019 -0.00538 -0.00710
|
|
91 5PZ 0.00058 0.00019 0.00033 0.00000 0.00000
|
|
92 8 H 1S 0.00000 -0.00049 -0.00206 -0.00218 -0.02106
|
|
93 2S 0.00000 -0.00091 -0.00366 -0.02106 -0.05163
|
|
94 3S 0.00000 -0.00001 -0.00007 -0.00001 -0.00111
|
|
95 4PX 0.00001 0.00000 0.00000 0.00004 -0.00038
|
|
96 4PY 0.00000 0.00000 -0.00006 0.00072 0.00068
|
|
97 4PZ 0.00000 -0.00002 -0.00008 0.00000 0.00000
|
|
98 5PX -0.00047 0.00000 0.00000 -0.00106 -0.00289
|
|
99 5PY 0.00000 0.00003 -0.00009 -0.00538 -0.00710
|
|
100 5PZ 0.00000 -0.00009 -0.00029 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 3S 0.00022
|
|
77 4PX 0.00000 0.00033
|
|
78 4PY 0.00000 0.00000 0.00189
|
|
79 4PZ 0.00000 0.00000 0.00000 0.00054
|
|
80 5PX 0.00000 -0.00019 0.00000 0.00000 0.00057
|
|
81 5PY 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
82 5PZ 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
83 7 H 1S -0.00001 0.00034 0.00042 0.00000 -0.00216
|
|
84 2S -0.00111 0.00053 -0.00023 0.00000 -0.00210
|
|
85 3S 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
86 4PX 0.00000 0.00000 0.00005 0.00000 0.00001
|
|
87 4PY 0.00001 0.00002 0.00008 0.00000 -0.00006
|
|
88 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 5PX -0.00003 -0.00004 0.00003 0.00000 0.00028
|
|
90 5PY -0.00005 0.00005 -0.00005 0.00000 -0.00008
|
|
91 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
92 8 H 1S -0.00001 0.00034 0.00042 0.00000 -0.00216
|
|
93 2S -0.00111 0.00053 -0.00023 0.00000 -0.00210
|
|
94 3S 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
95 4PX 0.00000 0.00000 0.00005 0.00000 0.00001
|
|
96 4PY 0.00001 0.00002 0.00008 0.00000 -0.00006
|
|
97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PX -0.00003 -0.00004 0.00003 0.00000 0.00028
|
|
99 5PY -0.00005 0.00005 -0.00005 0.00000 -0.00008
|
|
100 5PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
81 82 83 84 85
|
|
81 5PY 0.00643
|
|
82 5PZ 0.00000 0.00272
|
|
83 7 H 1S -0.00428 0.00000 0.39289
|
|
84 2S -0.00789 0.00000 0.18376 0.23535
|
|
85 3S -0.00006 0.00000 0.00226 0.00426 0.00022
|
|
86 4PX -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
87 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
88 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
89 5PX -0.00054 0.00000 0.00000 0.00000 0.00000
|
|
90 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
91 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
92 8 H 1S -0.00428 0.00000 -0.00218 -0.02106 -0.00001
|
|
93 2S -0.00789 0.00000 -0.02106 -0.05163 -0.00111
|
|
94 3S -0.00006 0.00000 -0.00001 -0.00111 0.00000
|
|
95 4PX -0.00007 0.00000 0.00076 0.00030 0.00001
|
|
96 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
|
97 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
98 5PX -0.00054 0.00000 -0.00643 -0.00999 -0.00008
|
|
99 5PY -0.00018 0.00000 0.00000 0.00000 0.00000
|
|
100 5PZ 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 4PX 0.00150
|
|
87 4PY 0.00000 0.00072
|
|
88 4PZ 0.00000 0.00000 0.00054
|
|
89 5PX 0.00070 0.00000 0.00000 0.00497
|
|
90 5PY 0.00000 0.00011 0.00000 0.00000 0.00203
|
|
91 5PZ 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
92 8 H 1S 0.00076 0.00000 0.00000 -0.00643 0.00000
|
|
93 2S 0.00030 0.00000 0.00000 -0.00999 0.00000
|
|
94 3S 0.00001 0.00000 0.00000 -0.00008 0.00000
|
|
95 4PX 0.00015 0.00000 0.00000 0.00005 0.00000
|
|
96 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
97 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PX 0.00005 0.00000 0.00000 -0.00072 0.00000
|
|
99 5PY 0.00000 -0.00005 0.00000 0.00000 0.00020
|
|
100 5PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 5PZ 0.00272
|
|
92 8 H 1S 0.00000 0.39289
|
|
93 2S 0.00000 0.18376 0.23535
|
|
94 3S 0.00000 0.00226 0.00426 0.00022
|
|
95 4PX 0.00000 0.00000 0.00000 0.00000 0.00150
|
|
96 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 4PZ -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
98 5PX 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
99 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 5PZ -0.00032 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 4PY 0.00072
|
|
97 4PZ 0.00000 0.00054
|
|
98 5PX 0.00000 0.00000 0.00497
|
|
99 5PY 0.00011 0.00000 0.00000 0.00203
|
|
100 5PZ 0.00000 0.00018 0.00000 0.00000 0.00272
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99922 0.99961 0.99961 0.00000
|
|
2 2S 0.65662 0.32831 0.32831 0.00000
|
|
3 3S 0.20175 0.10088 0.10088 0.00000
|
|
4 4S 0.04297 0.02148 0.02148 0.00000
|
|
5 5PX 0.67974 0.33987 0.33987 0.00000
|
|
6 5PY 0.67974 0.33987 0.33987 0.00000
|
|
7 5PZ 0.66831 0.33416 0.33416 0.00000
|
|
8 6PX 0.21166 0.10583 0.10583 0.00000
|
|
9 6PY 0.21166 0.10583 0.10583 0.00000
|
|
10 6PZ 0.38976 0.19488 0.19488 0.00000
|
|
11 7PX 0.00480 0.00240 0.00240 0.00000
|
|
12 7PY 0.00480 0.00240 0.00240 0.00000
|
|
13 7PZ -0.02022 -0.01011 -0.01011 0.00000
|
|
14 8D 0 0.01805 0.00902 0.00902 0.00000
|
|
15 8D+1 0.01326 0.00663 0.00663 0.00000
|
|
16 8D-1 0.01326 0.00663 0.00663 0.00000
|
|
17 8D+2 0.01029 0.00515 0.00515 0.00000
|
|
18 8D-2 0.01029 0.00515 0.00515 0.00000
|
|
19 9D 0 0.01699 0.00849 0.00849 0.00000
|
|
20 9D+1 0.00974 0.00487 0.00487 0.00000
|
|
21 9D-1 0.00974 0.00487 0.00487 0.00000
|
|
22 9D+2 -0.01694 -0.00847 -0.00847 0.00000
|
|
23 9D-2 -0.01694 -0.00847 -0.00847 0.00000
|
|
24 2 C 1S 1.99922 0.99961 0.99961 0.00000
|
|
25 2S 0.65662 0.32831 0.32831 0.00000
|
|
26 3S 0.20175 0.10088 0.10088 0.00000
|
|
27 4S 0.04297 0.02148 0.02148 0.00000
|
|
28 5PX 0.67974 0.33987 0.33987 0.00000
|
|
29 5PY 0.67974 0.33987 0.33987 0.00000
|
|
30 5PZ 0.66831 0.33416 0.33416 0.00000
|
|
31 6PX 0.21166 0.10583 0.10583 0.00000
|
|
32 6PY 0.21166 0.10583 0.10583 0.00000
|
|
33 6PZ 0.38976 0.19488 0.19488 0.00000
|
|
34 7PX 0.00480 0.00240 0.00240 0.00000
|
|
35 7PY 0.00480 0.00240 0.00240 0.00000
|
|
36 7PZ -0.02022 -0.01011 -0.01011 0.00000
|
|
37 8D 0 0.01805 0.00902 0.00902 0.00000
|
|
38 8D+1 0.01326 0.00663 0.00663 0.00000
|
|
39 8D-1 0.01326 0.00663 0.00663 0.00000
|
|
40 8D+2 0.01029 0.00515 0.00515 0.00000
|
|
41 8D-2 0.01029 0.00515 0.00515 0.00000
|
|
42 9D 0 0.01699 0.00849 0.00849 0.00000
|
|
43 9D+1 0.00974 0.00487 0.00487 0.00000
|
|
44 9D-1 0.00974 0.00487 0.00487 0.00000
|
|
45 9D+2 -0.01694 -0.00847 -0.00847 0.00000
|
|
46 9D-2 -0.01694 -0.00847 -0.00847 0.00000
|
|
47 3 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
48 2S 0.31525 0.15762 0.15762 0.00000
|
|
49 3S 0.00378 0.00189 0.00189 0.00000
|
|
50 4PX 0.00520 0.00260 0.00260 0.00000
|
|
51 4PY 0.01806 0.00903 0.00903 0.00000
|
|
52 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
53 5PX -0.01678 -0.00839 -0.00839 0.00000
|
|
54 5PY -0.01131 -0.00565 -0.00565 0.00000
|
|
55 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
56 4 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
57 2S 0.31525 0.15762 0.15762 0.00000
|
|
58 3S 0.00378 0.00189 0.00189 0.00000
|
|
59 4PX 0.01485 0.00742 0.00742 0.00000
|
|
60 4PY 0.00842 0.00421 0.00421 0.00000
|
|
61 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
62 5PX -0.01268 -0.00634 -0.00634 0.00000
|
|
63 5PY -0.01542 -0.00771 -0.00771 0.00000
|
|
64 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
65 5 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
66 2S 0.31525 0.15762 0.15762 0.00000
|
|
67 3S 0.00378 0.00189 0.00189 0.00000
|
|
68 4PX 0.01485 0.00742 0.00742 0.00000
|
|
69 4PY 0.00842 0.00421 0.00421 0.00000
|
|
70 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
71 5PX -0.01268 -0.00634 -0.00634 0.00000
|
|
72 5PY -0.01542 -0.00771 -0.00771 0.00000
|
|
73 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
74 6 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
75 2S 0.31525 0.15762 0.15762 0.00000
|
|
76 3S 0.00378 0.00189 0.00189 0.00000
|
|
77 4PX 0.00520 0.00260 0.00260 0.00000
|
|
78 4PY 0.01806 0.00903 0.00903 0.00000
|
|
79 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
80 5PX -0.01678 -0.00839 -0.00839 0.00000
|
|
81 5PY -0.01131 -0.00565 -0.00565 0.00000
|
|
82 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
83 7 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
84 2S 0.31525 0.15762 0.15762 0.00000
|
|
85 3S 0.00378 0.00189 0.00189 0.00000
|
|
86 4PX 0.01485 0.00742 0.00742 0.00000
|
|
87 4PY 0.00842 0.00421 0.00421 0.00000
|
|
88 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
89 5PX -0.01268 -0.00634 -0.00634 0.00000
|
|
90 5PY -0.01542 -0.00771 -0.00771 0.00000
|
|
91 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
92 8 H 1S 0.76809 0.38404 0.38404 0.00000
|
|
93 2S 0.31525 0.15762 0.15762 0.00000
|
|
94 3S 0.00378 0.00189 0.00189 0.00000
|
|
95 4PX 0.01485 0.00742 0.00742 0.00000
|
|
96 4PY 0.00842 0.00421 0.00421 0.00000
|
|
97 4PZ 0.00630 0.00315 0.00315 0.00000
|
|
98 5PX -0.01268 -0.00634 -0.00634 0.00000
|
|
99 5PY -0.01542 -0.00771 -0.00771 0.00000
|
|
100 5PZ -0.02144 -0.01072 -0.01072 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.256718 0.534775 0.370502 0.370502 0.370502 -0.034817
|
|
2 C 0.534775 4.256718 -0.034817 -0.034817 -0.034817 0.370502
|
|
3 H 0.370502 -0.034817 1.023459 -0.129848 -0.129848 0.056214
|
|
4 H 0.370502 -0.034817 -0.129848 1.023459 -0.129848 -0.044256
|
|
5 H 0.370502 -0.034817 -0.129848 -0.129848 1.023459 -0.044256
|
|
6 H -0.034817 0.370502 0.056214 -0.044256 -0.044256 1.023459
|
|
7 H -0.034817 0.370502 -0.044256 -0.044256 0.056214 -0.129848
|
|
8 H -0.034817 0.370502 -0.044256 0.056214 -0.044256 -0.129848
|
|
7 8
|
|
1 C -0.034817 -0.034817
|
|
2 C 0.370502 0.370502
|
|
3 H -0.044256 -0.044256
|
|
4 H -0.044256 0.056214
|
|
5 H 0.056214 -0.044256
|
|
6 H -0.129848 -0.129848
|
|
7 H 1.023459 -0.129848
|
|
8 H -0.129848 1.023459
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8
|
|
1 C 0.000000 0.000000
|
|
2 C 0.000000 0.000000
|
|
3 H 0.000000 0.000000
|
|
4 H 0.000000 0.000000
|
|
5 H 0.000000 0.000000
|
|
6 H 0.000000 0.000000
|
|
7 H 0.000000 0.000000
|
|
8 H 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.201451 0.000000
|
|
2 C 0.201451 0.000000
|
|
3 H -0.067150 0.000000
|
|
4 H -0.067150 0.000000
|
|
5 H -0.067150 0.000000
|
|
6 H -0.067150 0.000000
|
|
7 H -0.067150 0.000000
|
|
8 H -0.067150 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
|
|
2 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 110.3605
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.9991 YY= -14.9991 ZZ= -15.7009
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.2339 YY= 0.2339 ZZ= -0.4679
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -29.9208 YYYY= -29.9208 ZZZZ= -96.3184 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4871 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.9736 XXZZ= -19.9269 YYZZ= -19.9269
|
|
XXYZ= -1.4871 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 4.214222410300D+01 E-N=-2.679160827066D+02 KE= 7.908680192563D+01
|
|
Symmetry AG KE= 3.901396456051D+01
|
|
Symmetry BG KE= 2.031115468767D+00
|
|
Symmetry AU KE= 1.762113287244D+00
|
|
Symmetry BU KE= 3.627960860911D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.220443 16.025066
|
|
2 (A2U)--O -11.219860 16.032263
|
|
3 (A1G)--O -1.016813 1.277102
|
|
4 (A2U)--O -0.841133 1.226485
|
|
5 (EU)--O -0.594004 0.881057
|
|
6 (EU)--O -0.594004 0.881057
|
|
7 (A1G)--O -0.509051 1.189257
|
|
8 (EG)--O -0.484739 1.015558
|
|
9 (EG)--O -0.484739 1.015558
|
|
10 (A1G)--V 0.038403 0.082212
|
|
11 (A2U)--V 0.050942 0.076506
|
|
12 (EU)--V 0.053687 0.070049
|
|
13 (EU)--V 0.053687 0.070049
|
|
14 (EG)--V 0.082535 0.097023
|
|
15 (EG)--V 0.082535 0.097023
|
|
16 (A1G)--V 0.124194 0.152453
|
|
17 (EG)--V 0.143144 0.165343
|
|
18 (EG)--V 0.143144 0.165343
|
|
19 (A2U)--V 0.151616 0.205722
|
|
20 (A1G)--V 0.175021 0.339755
|
|
21 (EU)--V 0.176985 0.247168
|
|
22 (EU)--V 0.176985 0.247168
|
|
23 (A2U)--V 0.206304 0.337826
|
|
24 (EG)--V 0.295608 0.513100
|
|
25 (EG)--V 0.295608 0.513100
|
|
26 (EU)--V 0.299983 0.585769
|
|
27 (EU)--V 0.299983 0.585769
|
|
28 (EU)--V 0.377078 0.430203
|
|
29 (EU)--V 0.377078 0.430203
|
|
30 (A2U)--V 0.381281 0.756295
|
|
31 (A1G)--V 0.388643 0.601927
|
|
32 (A2U)--V 0.420098 0.812588
|
|
33 (EG)--V 0.426131 0.615631
|
|
34 (EG)--V 0.426131 0.615631
|
|
35 (A1G)--V 0.461923 0.823160
|
|
36 (EU)--V 0.481637 0.671675
|
|
37 (EU)--V 0.481637 0.671675
|
|
38 (A1U)--V 0.484642 0.517577
|
|
39 (EG)--V 0.548570 0.598506
|
|
40 (EG)--V 0.548570 0.598506
|
|
41 (A2U)--V 0.580321 1.000496
|
|
42 (A1G)--V 0.581118 0.858067
|
|
43 (A2G)--V 0.587866 0.620117
|
|
44 (EU)--V 0.614412 1.037736
|
|
45 (EU)--V 0.614412 1.037736
|
|
46 (EG)--V 0.631009 0.658805
|
|
47 (EG)--V 0.631009 0.658805
|
|
48 (EG)--V 0.657329 0.970632
|
|
49 (EG)--V 0.657329 0.970632
|
|
50 (A2U)--V 0.717205 2.037465
|
|
51 (A1G)--V 0.723943 0.807131
|
|
52 (EU)--V 0.732475 0.798929
|
|
53 (EU)--V 0.732475 0.798929
|
|
54 (A2U)--V 0.743247 0.806891
|
|
55 (EU)--V 0.799016 0.980682
|
|
56 (EU)--V 0.799016 0.980682
|
|
57 (EG)--V 0.905542 1.019535
|
|
58 (EG)--V 0.905542 1.019535
|
|
59 (EG)--V 1.024672 2.152578
|
|
60 (EG)--V 1.024672 2.152578
|
|
61 (A1G)--V 1.112291 2.270641
|
|
62 (A2U)--V 1.150941 2.233378
|
|
63 (EU)--V 1.218353 2.309551
|
|
64 (EU)--V 1.218353 2.309551
|
|
65 (A1G)--V 1.272459 2.018379
|
|
66 (A2U)--V 1.364003 2.603473
|
|
67 (EU)--V 1.448867 2.020888
|
|
68 (EU)--V 1.448867 2.020888
|
|
69 (EG)--V 1.519534 2.130429
|
|
70 (EG)--V 1.519534 2.130429
|
|
71 (EU)--V 1.785818 2.276621
|
|
72 (EU)--V 1.785818 2.276621
|
|
73 (A1U)--V 1.899246 2.247326
|
|
74 (A1G)--V 1.910545 2.606829
|
|
75 (A2G)--V 1.913026 2.261814
|
|
76 (EG)--V 1.946995 2.409051
|
|
77 (EG)--V 1.946995 2.409051
|
|
78 (EU)--V 2.039396 2.388024
|
|
79 (EU)--V 2.039396 2.388024
|
|
80 (A1G)--V 2.106303 3.138067
|
|
81 (EG)--V 2.192616 2.781973
|
|
82 (EG)--V 2.192616 2.781973
|
|
83 (A2U)--V 2.201410 2.913866
|
|
84 (EG)--V 2.248083 2.893397
|
|
85 (EG)--V 2.248083 2.893397
|
|
86 (EU)--V 2.259629 2.972036
|
|
87 (EU)--V 2.259629 2.972036
|
|
88 (A1G)--V 2.449106 2.890286
|
|
89 (A2U)--V 2.490942 3.251319
|
|
90 (EU)--V 2.617245 3.156557
|
|
91 (EU)--V 2.617245 3.156557
|
|
92 (EG)--V 2.683042 3.483098
|
|
93 (EG)--V 2.683042 3.483098
|
|
94 (A2U)--V 2.837073 4.066694
|
|
95 (A1G)--V 2.878122 4.167086
|
|
96 (A2U)--V 2.925475 3.763232
|
|
97 (EG)--V 2.945490 4.040275
|
|
98 (EG)--V 2.945490 4.040275
|
|
99 (EU)--V 3.134830 4.562977
|
|
100 (EU)--V 3.134830 4.562977
|
|
Total kinetic energy from orbitals= 7.908680192563D+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 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
8 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
7 Atom 0.000000 0.000000 0.000000
|
|
8 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 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 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
|
|
6 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
|
|
7 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
|
|
8 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 Fri Apr 5 14:53:08 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C2H6\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprin
|
|
t\\G2\\0,1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.0948473
|
|
1,2,111.3741399,3,120.,0\H,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.
|
|
09484731,1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\
|
|
H,2,1.09484731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State
|
|
=1-A1G\HF=-79.2372033\MP2=-79.5570134\MP3=-79.5892042\PUHF=-79.2372033
|
|
\PMP2-0=-79.5570134\MP4SDQ=-79.5930386\CCSD=-79.5934172\CCSD(T)=-79.60
|
|
326\RMSD=5.234e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@
|
|
|
|
|
|
TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND,
|
|
ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND
|
|
PERFECTION WERE ONCE THOUGHT TO LIE.
|
|
|
|
-- THE PSYCHOLOGY OF COMPUTER PROGRAMMING
|
|
GERALD M. WEINBERG
|
|
Job cpu time: 0 days 0 hours 5 minutes 25.5 seconds.
|
|
File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 14:53:09 2019.
|