4958 lines
324 KiB
Plaintext
4958 lines
324 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=CH4.inp
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Output=CH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-189929.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 189930.
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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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26-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Tue Mar 26 18:08:09 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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H 1 RCH
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H 1 RCH 2 109.47122
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H 1 RCH 2 109.47122 3 109.47122 1
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H 1 RCH 2 109.47122 3 109.47122 -1
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Variables:
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RCH 1.09185
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5 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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5 tetrahedral angles replaced.
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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
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IAtWgt= 12 1 1 1 1
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AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 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
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Mar 26 18:08:09 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 1 0 0.000000 0.000000 1.091854
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3 1 0 1.029410 0.000000 -0.363951
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4 1 0 -0.514705 0.891495 -0.363951
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5 1 0 -0.514705 -0.891495 -0.363951
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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 H 1.091854 0.000000
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3 H 1.091854 1.782990 0.000000
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4 H 1.091854 1.782990 1.782990 0.000000
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5 H 1.091854 1.782990 1.782990 1.782990 0.000000
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Stoichiometry CH4
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Framework group TD[O(C),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 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 0.000000
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2 1 0 0.630382 0.630382 0.630382
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3 1 0 -0.630382 -0.630382 0.630382
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4 1 0 0.630382 -0.630382 -0.630382
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5 1 0 -0.630382 0.630382 -0.630382
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---------------------------------------------------------------------
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Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
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Leave Link 202 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 3 primitive shells out of 58 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 0.000000000000
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.9059000000D+00 0.1000000000D+01
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Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.1285000000D+00 0.1000000000D+01
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Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
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0.3827000000D+00 0.1000000000D+01
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Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
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0.1209000000D+00 0.1000000000D+01
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Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
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0.1097000000D+01 0.1000000000D+01
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Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
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0.3180000000D+00 0.1000000000D+01
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Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
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0.7610000000D+00 0.1000000000D+01
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Atom H2 Shell 11 S 3 bf 31 - 31 1.191249925884 1.191249925884 1.191249925884
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 12 S 1 bf 32 - 32 1.191249925884 1.191249925884 1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 1 bf 33 - 33 1.191249925884 1.191249925884 1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 14 P 1 bf 34 - 36 1.191249925884 1.191249925884 1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 37 - 39 1.191249925884 1.191249925884 1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 16 D 1 bf 40 - 44 1.191249925884 1.191249925884 1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 45 - 45 -1.191249925884 -1.191249925884 1.191249925884
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 18 S 1 bf 46 - 46 -1.191249925884 -1.191249925884 1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 47 - 47 -1.191249925884 -1.191249925884 1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 48 - 50 -1.191249925884 -1.191249925884 1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 51 - 53 -1.191249925884 -1.191249925884 1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 22 D 1 bf 54 - 58 -1.191249925884 -1.191249925884 1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 23 S 3 bf 59 - 59 1.191249925884 -1.191249925884 -1.191249925884
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 24 S 1 bf 60 - 60 1.191249925884 -1.191249925884 -1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 25 S 1 bf 61 - 61 1.191249925884 -1.191249925884 -1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 26 P 1 bf 62 - 64 1.191249925884 -1.191249925884 -1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 27 P 1 bf 65 - 67 1.191249925884 -1.191249925884 -1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 28 D 1 bf 68 - 72 1.191249925884 -1.191249925884 -1.191249925884
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0.1057000000D+01 0.1000000000D+01
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Atom H5 Shell 29 S 3 bf 73 - 73 -1.191249925884 1.191249925884 -1.191249925884
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H5 Shell 30 S 1 bf 74 - 74 -1.191249925884 1.191249925884 -1.191249925884
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0.3258000000D+00 0.1000000000D+01
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Atom H5 Shell 31 S 1 bf 75 - 75 -1.191249925884 1.191249925884 -1.191249925884
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0.1027000000D+00 0.1000000000D+01
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Atom H5 Shell 32 P 1 bf 76 - 78 -1.191249925884 1.191249925884 -1.191249925884
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0.1407000000D+01 0.1000000000D+01
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Atom H5 Shell 33 P 1 bf 79 - 81 -1.191249925884 1.191249925884 -1.191249925884
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0.3880000000D+00 0.1000000000D+01
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Atom H5 Shell 34 D 1 bf 82 - 86 -1.191249925884 1.191249925884 -1.191249925884
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0.1057000000D+01 0.1000000000D+01
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There are 26 symmetry adapted cartesian basis functions of A symmetry.
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There are 23 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 23 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 23 symmetry adapted cartesian basis functions of B3 symmetry.
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There are 23 symmetry adapted basis functions of A symmetry.
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There are 21 symmetry adapted basis functions of B1 symmetry.
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There are 21 symmetry adapted basis functions of B2 symmetry.
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There are 21 symmetry adapted basis functions of B3 symmetry.
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86 basis functions, 120 primitive gaussians, 95 cartesian basis functions
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5 alpha electrons 5 beta electrons
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nuclear repulsion energy 13.4125731779 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 86 RedAO= T EigKep= 1.56D-03 NBF= 23 21 21 21
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NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21
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Leave Link 302 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -40.3961042967824
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (T2) (T2) (T2)
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Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2)
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(A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
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(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2)
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(T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
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(T1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
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(E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
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(T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2)
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(T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2)
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(A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Tue Mar 26 18:08:10 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=9032448.
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IVT= 47947 IEndB= 47947 NGot= 33554432 MDV= 29993308
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LenX= 29993308 LenY= 29983842
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -40.0762306174633
|
|
DIIS: error= 8.43D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -40.0762306174633 IErMin= 1 ErrMin= 8.43D-02
|
|
ErrMax= 8.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-01 BMatP= 1.75D-01
|
|
IDIUse=3 WtCom= 1.57D-01 WtEn= 8.43D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.605 Goal= None Shift= 0.000
|
|
GapD= 0.605 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.86D-03 MaxDP=5.82D-02 OVMax= 1.50D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -40.1909227582805 Delta-E= -0.114692140817 Rises=F Damp=F
|
|
DIIS: error= 3.38D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -40.1909227582805 IErMin= 2 ErrMin= 3.38D-02
|
|
ErrMax= 3.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.75D-01
|
|
IDIUse=3 WtCom= 6.62D-01 WtEn= 3.38D-01
|
|
Coeff-Com: 0.239D+00 0.761D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.158D+00 0.842D+00
|
|
Gap= 0.705 Goal= None Shift= 0.000
|
|
RMSDP=9.88D-04 MaxDP=2.93D-02 DE=-1.15D-01 OVMax= 5.01D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -40.2123120952611 Delta-E= -0.021389336981 Rises=F Damp=F
|
|
DIIS: error= 6.57D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -40.2123120952611 IErMin= 3 ErrMin= 6.57D-03
|
|
ErrMax= 6.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-04 BMatP= 2.49D-02
|
|
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.57D-02
|
|
Coeff-Com: -0.288D-01 0.106D+00 0.923D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.269D-01 0.989D-01 0.928D+00
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-04 MaxDP=2.99D-03 DE=-2.14D-02 OVMax= 9.41D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -40.2132000421866 Delta-E= -0.000887946925 Rises=F Damp=F
|
|
DIIS: error= 5.90D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -40.2132000421866 IErMin= 4 ErrMin= 5.90D-04
|
|
ErrMax= 5.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 8.70D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.90D-03
|
|
Coeff-Com: 0.728D-02-0.471D-01-0.290D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.724D-02-0.469D-01-0.288D+00 0.133D+01
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=4.80D-05 MaxDP=7.36D-04 DE=-8.88D-04 OVMax= 1.58D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -40.2132146480730 Delta-E= -0.000014605886 Rises=F Damp=F
|
|
DIIS: error= 6.13D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -40.2132146480730 IErMin= 5 ErrMin= 6.13D-05
|
|
ErrMax= 6.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-07 BMatP= 6.65D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01
|
|
Coeff: -0.519D-03 0.509D-02 0.315D-01-0.257D+00 0.122D+01
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=9.25D-06 MaxDP=1.11D-04 DE=-1.46D-05 OVMax= 2.37D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -40.2132149118239 Delta-E= -0.000000263751 Rises=F Damp=F
|
|
DIIS: error= 2.90D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -40.2132149118239 IErMin= 6 ErrMin= 2.90D-06
|
|
ErrMax= 2.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-10 BMatP= 1.16D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01
|
|
Coeff: 0.811D-04-0.881D-03-0.551D-02 0.505D-01-0.281D+00 0.124D+01
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-06 MaxDP=1.30D-05 DE=-2.64D-07 OVMax= 1.47D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -40.2132149128023 Delta-E= -0.000000000978 Rises=F Damp=F
|
|
DIIS: error= 1.80D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -40.2132149128023 IErMin= 7 ErrMin= 1.80D-07
|
|
ErrMax= 1.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 4.05D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: -0.633D-05 0.743D-04 0.484D-03-0.492D-02 0.289D-01-0.159D+00
|
|
Coeff: 0.113D+01
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=7.85D-08 MaxDP=1.58D-06 DE=-9.78D-10 OVMax= 7.40D-07
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -40.2132149128055 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.58D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -40.2132149128055 IErMin= 8 ErrMin= 1.58D-08
|
|
ErrMax= 1.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 1.52D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01
|
|
Coeff-Com: -0.136D+00 0.113D+01
|
|
Coeff: 0.322D-06-0.417D-05-0.298D-04 0.338D-03-0.207D-02 0.124D-01
|
|
Coeff: -0.136D+00 0.113D+01
|
|
Gap= 0.687 Goal= None Shift= 0.000
|
|
RMSDP=5.40D-09 MaxDP=9.95D-08 DE=-3.17D-12 OVMax= 5.54D-08
|
|
|
|
SCF Done: E(ROHF) = -40.2132149128 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.54D-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= 4.013868947948D+01 PE=-1.198262500213D+02 EE= 2.606177245105D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Mar 26 18:08:12 2019, MaxMem= 33554432 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.90D-04
|
|
Largest core mixing into a valence orbital is 2.64D-05
|
|
Largest valence mixing into a core orbital is 1.90D-04
|
|
Largest core mixing into a valence orbital is 2.64D-05
|
|
Range of M.O.s used for correlation: 2 86
|
|
NBasis= 86 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 85 NOA= 4 NOB= 4 NVA= 81 NVB= 81
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12680135D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12680135D+02
|
|
|
|
Singles contribution to E2= -0.1772406974D-15
|
|
Leave Link 801 at Tue Mar 26 18:08:13 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33171391
|
|
LASXX= 294099 LTotXX= 294099 LenRXX= 599356
|
|
LTotAB= 305257 MaxLAS= 613020 LenRXY= 0
|
|
NonZer= 893455 LenScr= 1966080 LnRSAI= 613020
|
|
LnScr1= 1441792 LExtra= 0 Total= 4620248
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 33171391
|
|
LASXX= 294099 LTotXX= 294099 LenRXX= 571464
|
|
LTotAB= 277365 MaxLAS= 613020 LenRXY= 0
|
|
NonZer= 865563 LenScr= 1769472 LnRSAI= 613020
|
|
LnScr1= 1441792 LExtra= 0 Total= 4395748
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6109782386D-02 E2= -0.1811792978D-01
|
|
alpha-beta T2 = 0.4891862325D-01 E2= -0.1621087693D+00
|
|
beta-beta T2 = 0.6109782386D-02 E2= -0.1811792978D-01
|
|
ANorm= 0.1030115619D+01
|
|
E2 = -0.1983446289D+00 EUMP2 = -0.40411559541686D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.40213214913D+02 E(PMP2)= -0.40411559542D+02
|
|
Leave Link 804 at Tue Mar 26 18:08:14 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8950725.
|
|
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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.22214232D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.1093402D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1945010227
|
|
E3= -0.18294671D-01 EROMP3= -0.40429854213D+02
|
|
E4(SDQ)= -0.19140843D-02 ROMP4(SDQ)= -0.40431768297D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.19442507 E(Corr)= -40.407639981
|
|
NORM(A)= 0.10287639D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8649059D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1974083192
|
|
DE(Corr)= -0.21232627 E(CORR)= -40.425541183 Delta=-1.79D-02
|
|
NORM(A)= 0.10297582D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6450983D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2104815973
|
|
DE(Corr)= -0.21308605 E(CORR)= -40.426300958 Delta=-7.60D-04
|
|
NORM(A)= 0.10349631D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.7498018D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2175691714
|
|
DE(Corr)= -0.21632747 E(CORR)= -40.429542387 Delta=-3.24D-03
|
|
NORM(A)= 0.10384698D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.7113785D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2192471249
|
|
DE(Corr)= -0.21830085 E(CORR)= -40.431515766 Delta=-1.97D-03
|
|
NORM(A)= 0.10393411D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.3043252D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2185598840
|
|
DE(Corr)= -0.21873783 E(CORR)= -40.431952739 Delta=-4.37D-04
|
|
NORM(A)= 0.10389945D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6770047D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2185642613
|
|
DE(Corr)= -0.21856238 E(CORR)= -40.431777298 Delta= 1.75D-04
|
|
NORM(A)= 0.10389966D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.8457187D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2185635840
|
|
DE(Corr)= -0.21856384 E(CORR)= -40.431778756 Delta=-1.46D-06
|
|
NORM(A)= 0.10389961D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.0239379D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2185635386
|
|
DE(Corr)= -0.21856352 E(CORR)= -40.431778437 Delta= 3.19D-07
|
|
NORM(A)= 0.10389961D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.1876363D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2185635455
|
|
DE(Corr)= -0.21856354 E(CORR)= -40.431778457 Delta=-2.05D-08
|
|
NORM(A)= 0.10389961D+01
|
|
CI/CC converged in 10 iterations to DelEn=-2.05D-08 Conv= 1.00D-07 ErrA1= 1.19D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.40D-02
|
|
Time for triples= 222.66 seconds.
|
|
T4(CCSD)= -0.64979808D-02
|
|
T5(CCSD)= 0.19738773D-03
|
|
CCSD(T)= -0.40438079050D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 229.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
|
(T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2)
|
|
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E)
|
|
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(E) (E) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
|
(T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2)
|
|
(A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406
|
|
Alpha virt. eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452
|
|
Alpha virt. eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645
|
|
Alpha virt. eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421
|
|
Alpha virt. eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838
|
|
Alpha virt. eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388
|
|
Alpha virt. eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596
|
|
Alpha virt. eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885
|
|
Alpha virt. eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759
|
|
Alpha virt. eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622
|
|
Alpha virt. eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429
|
|
Alpha virt. eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538
|
|
Alpha virt. eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169
|
|
Alpha virt. eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755
|
|
Alpha virt. eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157
|
|
Alpha virt. eigenvalues -- 5.48157 5.50278 5.50278 5.50278 5.55845
|
|
Alpha virt. eigenvalues -- 5.62904 5.62904 6.20876 6.20876 6.20876
|
|
Alpha virt. eigenvalues -- 14.43107
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
|
Eigenvalues -- -11.20819 -0.94165 -0.54406 -0.54406 -0.54406
|
|
1 1 C 1S 0.97873 -0.17778 0.00000 0.00000 0.00000
|
|
2 2S -0.00652 0.43387 0.00000 0.00000 0.00000
|
|
3 3S 0.04133 0.08897 0.00000 0.00000 0.00000
|
|
4 4S 0.00599 0.19654 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.23484
|
|
6 5PY 0.00000 0.00000 0.23484 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.23484 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.28547
|
|
9 6PY 0.00000 0.00000 0.28547 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.28547 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.13808
|
|
12 7PY 0.00000 0.00000 0.13808 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.13808 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.01788 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01788
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.01788 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.02032 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02032
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.02032 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00061 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00037
|
|
26 10F-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00092 0.00954 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
30 10F-3 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
31 2 H 1S 0.00014 0.08181 0.10053 0.10053 0.10053
|
|
32 2S -0.00064 0.09006 0.16096 0.16096 0.16096
|
|
33 3S -0.00074 0.01240 0.07225 0.07225 0.07225
|
|
34 4PX 0.00019 -0.00451 -0.00643 -0.00643 -0.00164
|
|
35 4PY 0.00019 -0.00451 -0.00164 -0.00643 -0.00643
|
|
36 4PZ 0.00019 -0.00451 -0.00643 -0.00164 -0.00643
|
|
37 5PX 0.00018 -0.00135 -0.00979 -0.00979 0.00098
|
|
38 5PY 0.00018 -0.00135 0.00098 -0.00979 -0.00979
|
|
39 5PZ 0.00018 -0.00135 -0.00979 0.00098 -0.00979
|
|
40 6D 0 0.00000 0.00000 0.00063 -0.00126 0.00063
|
|
41 6D+1 -0.00016 0.00059 0.00228 0.00105 0.00105
|
|
42 6D-1 -0.00016 0.00059 0.00105 0.00105 0.00228
|
|
43 6D+2 0.00000 0.00000 0.00110 0.00000 -0.00110
|
|
44 6D-2 -0.00016 0.00059 0.00105 0.00228 0.00105
|
|
45 3 H 1S 0.00014 0.08181 -0.10053 0.10053 -0.10053
|
|
46 2S -0.00064 0.09006 -0.16096 0.16096 -0.16096
|
|
47 3S -0.00074 0.01240 -0.07225 0.07225 -0.07225
|
|
48 4PX -0.00019 0.00451 -0.00643 0.00643 -0.00164
|
|
49 4PY -0.00019 0.00451 -0.00164 0.00643 -0.00643
|
|
50 4PZ 0.00019 -0.00451 0.00643 -0.00164 0.00643
|
|
51 5PX -0.00018 0.00135 -0.00979 0.00979 0.00098
|
|
52 5PY -0.00018 0.00135 0.00098 0.00979 -0.00979
|
|
53 5PZ 0.00018 -0.00135 0.00979 0.00098 0.00979
|
|
54 6D 0 0.00000 0.00000 -0.00063 -0.00126 -0.00063
|
|
55 6D+1 0.00016 -0.00059 0.00228 -0.00105 0.00105
|
|
56 6D-1 0.00016 -0.00059 0.00105 -0.00105 0.00228
|
|
57 6D+2 0.00000 0.00000 -0.00110 0.00000 0.00110
|
|
58 6D-2 -0.00016 0.00059 -0.00105 0.00228 -0.00105
|
|
59 4 H 1S 0.00014 0.08181 -0.10053 -0.10053 0.10053
|
|
60 2S -0.00064 0.09006 -0.16096 -0.16096 0.16096
|
|
61 3S -0.00074 0.01240 -0.07225 -0.07225 0.07225
|
|
62 4PX 0.00019 -0.00451 0.00643 0.00643 -0.00164
|
|
63 4PY -0.00019 0.00451 -0.00164 -0.00643 0.00643
|
|
64 4PZ -0.00019 0.00451 -0.00643 -0.00164 0.00643
|
|
65 5PX 0.00018 -0.00135 0.00979 0.00979 0.00098
|
|
66 5PY -0.00018 0.00135 0.00098 -0.00979 0.00979
|
|
67 5PZ -0.00018 0.00135 -0.00979 0.00098 0.00979
|
|
68 6D 0 0.00000 0.00000 -0.00063 0.00126 0.00063
|
|
69 6D+1 0.00016 -0.00059 0.00228 0.00105 -0.00105
|
|
70 6D-1 -0.00016 0.00059 -0.00105 -0.00105 0.00228
|
|
71 6D+2 0.00000 0.00000 -0.00110 0.00000 -0.00110
|
|
72 6D-2 0.00016 -0.00059 0.00105 0.00228 -0.00105
|
|
73 5 H 1S 0.00014 0.08181 0.10053 -0.10053 -0.10053
|
|
74 2S -0.00064 0.09006 0.16096 -0.16096 -0.16096
|
|
75 3S -0.00074 0.01240 0.07225 -0.07225 -0.07225
|
|
76 4PX -0.00019 0.00451 0.00643 -0.00643 -0.00164
|
|
77 4PY 0.00019 -0.00451 -0.00164 0.00643 0.00643
|
|
78 4PZ -0.00019 0.00451 0.00643 -0.00164 -0.00643
|
|
79 5PX -0.00018 0.00135 0.00979 -0.00979 0.00098
|
|
80 5PY 0.00018 -0.00135 0.00098 0.00979 0.00979
|
|
81 5PZ -0.00018 0.00135 0.00979 0.00098 -0.00979
|
|
82 6D 0 0.00000 0.00000 0.00063 0.00126 -0.00063
|
|
83 6D+1 -0.00016 0.00059 0.00228 -0.00105 -0.00105
|
|
84 6D-1 0.00016 -0.00059 -0.00105 0.00105 0.00228
|
|
85 6D+2 0.00000 0.00000 0.00110 0.00000 0.00110
|
|
86 6D-2 0.00016 -0.00059 -0.00105 0.00228 0.00105
|
|
6 7 8 9 10
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.14327 0.22912 0.22912 0.22912 0.36452
|
|
1 1 C 1S -0.07084 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.27553 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.04954 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 3.77216 0.00000 0.00000 0.00000 0.00000
|
|
5 5PX 0.00000 0.13183 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.13183 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.13183 -0.08720
|
|
8 6PX 0.00000 0.41462 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.41462 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.41462 0.56613
|
|
11 7PX 0.00000 1.80574 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 1.80574 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 1.80574 2.32650
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.00323 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.00323 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 -0.00323 -0.00319
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.15940 0.00000 0.00000
|
|
21 9D-1 0.00000 0.15940 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 0.15940 0.54681
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.00298 -0.05510
|
|
25 10F+1 0.00000 0.00183 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00183 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.02879 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.00236 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00236 0.00000 0.00000
|
|
31 2 H 1S 0.00568 -0.00954 -0.00954 -0.00954 -0.02441
|
|
32 2S -0.24338 -0.14737 -0.14737 -0.14737 -1.18879
|
|
33 3S -1.11851 -1.73634 -1.73634 -1.73634 -0.40659
|
|
34 4PX -0.00703 -0.00089 -0.01201 -0.01201 0.00556
|
|
35 4PY -0.00703 -0.01201 -0.00089 -0.01201 0.00556
|
|
36 4PZ -0.00703 -0.01201 -0.01201 -0.00089 0.02487
|
|
37 5PX 0.09309 0.06045 0.09629 0.09629 0.17366
|
|
38 5PY 0.09309 0.09629 0.06045 0.09629 0.17366
|
|
39 5PZ 0.09309 0.09629 0.09629 0.06045 0.13107
|
|
40 6D 0 0.00000 0.00058 0.00058 -0.00116 -0.00587
|
|
41 6D+1 -0.00548 -0.00411 -0.00655 -0.00411 -0.01125
|
|
42 6D-1 -0.00548 -0.00655 -0.00411 -0.00411 -0.01125
|
|
43 6D+2 0.00000 -0.00100 0.00100 0.00000 0.00000
|
|
44 6D-2 -0.00548 -0.00411 -0.00411 -0.00655 -0.02123
|
|
45 3 H 1S 0.00568 0.00954 0.00954 -0.00954 -0.02441
|
|
46 2S -0.24338 0.14737 0.14737 -0.14737 -1.18879
|
|
47 3S -1.11851 1.73634 1.73634 -1.73634 -0.40659
|
|
48 4PX 0.00703 -0.00089 -0.01201 0.01201 -0.00556
|
|
49 4PY 0.00703 -0.01201 -0.00089 0.01201 -0.00556
|
|
50 4PZ -0.00703 0.01201 0.01201 -0.00089 0.02487
|
|
51 5PX -0.09309 0.06045 0.09629 -0.09629 -0.17366
|
|
52 5PY -0.09309 0.09629 0.06045 -0.09629 -0.17366
|
|
53 5PZ 0.09309 -0.09629 -0.09629 0.06045 0.13107
|
|
54 6D 0 0.00000 -0.00058 -0.00058 -0.00116 -0.00587
|
|
55 6D+1 0.00548 -0.00411 -0.00655 0.00411 0.01125
|
|
56 6D-1 0.00548 -0.00655 -0.00411 0.00411 0.01125
|
|
57 6D+2 0.00000 0.00100 -0.00100 0.00000 0.00000
|
|
58 6D-2 -0.00548 0.00411 0.00411 -0.00655 -0.02123
|
|
59 4 H 1S 0.00568 -0.00954 0.00954 0.00954 0.02441
|
|
60 2S -0.24338 -0.14737 0.14737 0.14737 1.18879
|
|
61 3S -1.11851 -1.73634 1.73634 1.73634 0.40659
|
|
62 4PX -0.00703 -0.00089 0.01201 0.01201 -0.00556
|
|
63 4PY 0.00703 0.01201 -0.00089 -0.01201 0.00556
|
|
64 4PZ 0.00703 0.01201 -0.01201 -0.00089 0.02487
|
|
65 5PX 0.09309 0.06045 -0.09629 -0.09629 -0.17366
|
|
66 5PY -0.09309 -0.09629 0.06045 0.09629 0.17366
|
|
67 5PZ -0.09309 -0.09629 0.09629 0.06045 0.13107
|
|
68 6D 0 0.00000 0.00058 -0.00058 0.00116 0.00587
|
|
69 6D+1 0.00548 0.00411 -0.00655 -0.00411 -0.01125
|
|
70 6D-1 -0.00548 -0.00655 0.00411 0.00411 0.01125
|
|
71 6D+2 0.00000 -0.00100 -0.00100 0.00000 0.00000
|
|
72 6D-2 0.00548 0.00411 -0.00411 -0.00655 -0.02123
|
|
73 5 H 1S 0.00568 0.00954 -0.00954 0.00954 0.02441
|
|
74 2S -0.24338 0.14737 -0.14737 0.14737 1.18879
|
|
75 3S -1.11851 1.73634 -1.73634 1.73634 0.40659
|
|
76 4PX 0.00703 -0.00089 0.01201 -0.01201 0.00556
|
|
77 4PY -0.00703 0.01201 -0.00089 0.01201 -0.00556
|
|
78 4PZ 0.00703 -0.01201 0.01201 -0.00089 0.02487
|
|
79 5PX -0.09309 0.06045 -0.09629 0.09629 0.17366
|
|
80 5PY 0.09309 -0.09629 0.06045 -0.09629 -0.17366
|
|
81 5PZ -0.09309 0.09629 -0.09629 0.06045 0.13107
|
|
82 6D 0 0.00000 -0.00058 0.00058 0.00116 0.00587
|
|
83 6D+1 -0.00548 0.00411 -0.00655 0.00411 0.01125
|
|
84 6D-1 0.00548 -0.00655 0.00411 -0.00411 -0.01125
|
|
85 6D+2 0.00000 0.00100 0.00100 0.00000 0.00000
|
|
86 6D-2 0.00548 -0.00411 0.00411 -0.00655 -0.02123
|
|
11 12 13 14 15
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.36452 0.36452 0.64048 0.64645 0.64645
|
|
1 1 C 1S 0.00000 0.00000 0.17072 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.28381 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.15356 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 7.19371 0.00000 0.00000
|
|
5 5PX 0.00000 -0.08720 0.00000 0.00000 0.00000
|
|
6 5PY -0.08720 0.00000 0.00000 0.00000 -0.29678
|
|
7 5PZ 0.00000 0.00000 0.00000 -0.29678 0.00000
|
|
8 6PX 0.00000 0.56613 0.00000 0.00000 0.00000
|
|
9 6PY 0.56613 0.00000 0.00000 0.00000 0.54056
|
|
10 6PZ 0.00000 0.00000 0.00000 0.54056 0.00000
|
|
11 7PX 0.00000 2.32650 0.00000 0.00000 0.00000
|
|
12 7PY 2.32650 0.00000 0.00000 0.00000 2.67088
|
|
13 7PZ 0.00000 0.00000 0.00000 2.67088 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.00319 0.00000 0.00000 0.00000 0.05284
|
|
16 8D-1 0.00000 -0.00319 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 0.05284 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.54681 0.00000 0.00000 0.00000 0.91232
|
|
21 9D-1 0.00000 0.54681 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 0.91232 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.04162 0.00000
|
|
25 10F+1 0.00000 0.03374 0.00000 0.00000 0.00000
|
|
26 10F-1 0.03374 0.00000 0.00000 0.00000 0.02549
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.11512 0.00000 0.00000
|
|
29 10F+3 0.00000 -0.04356 0.00000 0.00000 0.00000
|
|
30 10F-3 0.04356 0.00000 0.00000 0.00000 0.03291
|
|
31 2 H 1S -0.02441 -0.02441 0.07057 0.07127 0.07127
|
|
32 2S -1.18879 -1.18879 -0.78349 -0.60744 -0.60744
|
|
33 3S -0.40659 -0.40659 -1.31676 -1.62651 -1.62651
|
|
34 4PX 0.00556 0.02487 0.00073 -0.00754 -0.00754
|
|
35 4PY 0.02487 0.00556 0.00073 -0.00754 0.00770
|
|
36 4PZ 0.00556 0.00556 0.00073 0.00770 -0.00754
|
|
37 5PX 0.17366 0.13107 0.38207 0.42988 0.42988
|
|
38 5PY 0.13107 0.17366 0.38207 0.42988 0.21922
|
|
39 5PZ 0.17366 0.17366 0.38207 0.21922 0.42988
|
|
40 6D 0 0.00293 0.00293 0.00000 0.00109 -0.00054
|
|
41 6D+1 -0.02123 -0.01125 -0.02349 -0.01664 -0.03004
|
|
42 6D-1 -0.01125 -0.02123 -0.02349 -0.01664 -0.01664
|
|
43 6D+2 0.00508 -0.00508 0.00000 0.00000 -0.00094
|
|
44 6D-2 -0.01125 -0.01125 -0.02349 -0.03004 -0.01664
|
|
45 3 H 1S 0.02441 0.02441 0.07057 0.07127 -0.07127
|
|
46 2S 1.18879 1.18879 -0.78349 -0.60744 0.60744
|
|
47 3S 0.40659 0.40659 -1.31676 -1.62651 1.62651
|
|
48 4PX 0.00556 0.02487 -0.00073 0.00754 -0.00754
|
|
49 4PY 0.02487 0.00556 -0.00073 0.00754 0.00770
|
|
50 4PZ -0.00556 -0.00556 0.00073 0.00770 0.00754
|
|
51 5PX 0.17366 0.13107 -0.38207 -0.42988 0.42988
|
|
52 5PY 0.13107 0.17366 -0.38207 -0.42988 0.21922
|
|
53 5PZ -0.17366 -0.17366 0.38207 0.21922 -0.42988
|
|
54 6D 0 -0.00293 -0.00293 0.00000 0.00109 0.00054
|
|
55 6D+1 -0.02123 -0.01125 0.02349 0.01664 -0.03004
|
|
56 6D-1 -0.01125 -0.02123 0.02349 0.01664 -0.01664
|
|
57 6D+2 -0.00508 0.00508 0.00000 0.00000 0.00094
|
|
58 6D-2 0.01125 0.01125 -0.02349 -0.03004 0.01664
|
|
59 4 H 1S 0.02441 -0.02441 0.07057 -0.07127 -0.07127
|
|
60 2S 1.18879 -1.18879 -0.78349 0.60744 0.60744
|
|
61 3S 0.40659 -0.40659 -1.31676 1.62651 1.62651
|
|
62 4PX -0.00556 0.02487 0.00073 0.00754 0.00754
|
|
63 4PY 0.02487 -0.00556 -0.00073 -0.00754 0.00770
|
|
64 4PZ 0.00556 -0.00556 -0.00073 0.00770 -0.00754
|
|
65 5PX -0.17366 0.13107 0.38207 -0.42988 -0.42988
|
|
66 5PY 0.13107 -0.17366 -0.38207 0.42988 0.21922
|
|
67 5PZ 0.17366 -0.17366 -0.38207 0.21922 0.42988
|
|
68 6D 0 -0.00293 0.00293 0.00000 -0.00109 0.00054
|
|
69 6D+1 -0.02123 0.01125 0.02349 -0.01664 -0.03004
|
|
70 6D-1 0.01125 -0.02123 -0.02349 0.01664 0.01664
|
|
71 6D+2 -0.00508 -0.00508 0.00000 0.00000 0.00094
|
|
72 6D-2 -0.01125 0.01125 0.02349 -0.03004 -0.01664
|
|
73 5 H 1S -0.02441 0.02441 0.07057 -0.07127 0.07127
|
|
74 2S -1.18879 1.18879 -0.78349 0.60744 -0.60744
|
|
75 3S -0.40659 0.40659 -1.31676 1.62651 -1.62651
|
|
76 4PX -0.00556 0.02487 -0.00073 -0.00754 0.00754
|
|
77 4PY 0.02487 -0.00556 0.00073 0.00754 0.00770
|
|
78 4PZ -0.00556 0.00556 -0.00073 0.00770 0.00754
|
|
79 5PX -0.17366 0.13107 -0.38207 0.42988 -0.42988
|
|
80 5PY 0.13107 -0.17366 0.38207 -0.42988 0.21922
|
|
81 5PZ -0.17366 0.17366 -0.38207 0.21922 -0.42988
|
|
82 6D 0 0.00293 -0.00293 0.00000 -0.00109 -0.00054
|
|
83 6D+1 -0.02123 0.01125 -0.02349 0.01664 -0.03004
|
|
84 6D-1 0.01125 -0.02123 0.02349 -0.01664 0.01664
|
|
85 6D+2 0.00508 0.00508 0.00000 0.00000 -0.00094
|
|
86 6D-2 0.01125 -0.01125 0.02349 -0.03004 0.01664
|
|
16 17 18 19 20
|
|
(T2)--V (E)--V (E)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 0.64645 0.68391 0.68391 0.75565 1.07421
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01707 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.04382 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.13331 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 6.26685 0.00000
|
|
5 5PX -0.29678 0.00000 0.00000 0.00000 0.00000
|
|
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 0.54056 0.00000 0.00000 0.00000 0.00000
|
|
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 2.67088 0.00000 0.00000 0.00000 0.00000
|
|
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 -0.00779 0.01363 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.05284 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.01363 0.00779 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 -0.03174 0.05552 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.91232 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.05552 0.03174 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.02549 0.00000 0.00000 0.00000 0.06845
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.13408 0.00000
|
|
29 10F+3 -0.03291 0.00000 0.00000 0.00000 0.05302
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.07127 0.00000 0.00000 -0.03921 0.00000
|
|
32 2S -0.60744 0.00000 0.00000 -1.63798 0.00000
|
|
33 3S -1.62651 0.00000 0.00000 -0.62015 0.00000
|
|
34 4PX 0.00770 -0.02918 0.00013 0.02108 0.00000
|
|
35 4PY -0.00754 0.01470 0.02521 0.02108 -0.03242
|
|
36 4PZ -0.00754 0.01448 -0.02533 0.02108 0.03242
|
|
37 5PX 0.21922 0.37305 -0.00160 0.11102 0.00000
|
|
38 5PY 0.42988 -0.18791 -0.32227 0.11102 0.48514
|
|
39 5PZ 0.42988 -0.18513 0.32387 0.11102 -0.48514
|
|
40 6D 0 -0.00054 0.00092 -0.00160 0.00000 0.01745
|
|
41 6D+1 -0.01664 -0.00628 -0.01077 -0.01937 -0.00006
|
|
42 6D-1 -0.03004 0.01247 -0.00005 -0.01937 0.00000
|
|
43 6D+2 0.00094 -0.00160 -0.00092 0.00000 0.01008
|
|
44 6D-2 -0.01664 -0.00619 0.01082 -0.01937 0.00006
|
|
45 3 H 1S -0.07127 0.00000 0.00000 -0.03921 0.00000
|
|
46 2S 0.60744 0.00000 0.00000 -1.63798 0.00000
|
|
47 3S 1.62651 0.00000 0.00000 -0.62015 0.00000
|
|
48 4PX 0.00770 0.02918 -0.00013 -0.02108 0.00000
|
|
49 4PY -0.00754 -0.01470 -0.02521 -0.02108 -0.03242
|
|
50 4PZ 0.00754 0.01448 -0.02533 0.02108 -0.03242
|
|
51 5PX 0.21922 -0.37305 0.00160 -0.11102 0.00000
|
|
52 5PY 0.42988 0.18791 0.32227 -0.11102 0.48514
|
|
53 5PZ -0.42988 -0.18513 0.32387 0.11102 0.48514
|
|
54 6D 0 0.00054 0.00092 -0.00160 0.00000 -0.01745
|
|
55 6D+1 -0.01664 0.00628 0.01077 0.01937 -0.00006
|
|
56 6D-1 -0.03004 -0.01247 0.00005 0.01937 0.00000
|
|
57 6D+2 -0.00094 -0.00160 -0.00092 0.00000 -0.01008
|
|
58 6D-2 0.01664 -0.00619 0.01082 -0.01937 -0.00006
|
|
59 4 H 1S 0.07127 0.00000 0.00000 -0.03921 0.00000
|
|
60 2S -0.60744 0.00000 0.00000 -1.63798 0.00000
|
|
61 3S -1.62651 0.00000 0.00000 -0.62015 0.00000
|
|
62 4PX 0.00770 -0.02918 0.00013 0.02108 0.00000
|
|
63 4PY 0.00754 -0.01470 -0.02521 -0.02108 0.03242
|
|
64 4PZ 0.00754 -0.01448 0.02533 -0.02108 -0.03242
|
|
65 5PX 0.21922 0.37305 -0.00160 0.11102 0.00000
|
|
66 5PY -0.42988 0.18791 0.32227 -0.11102 -0.48514
|
|
67 5PZ -0.42988 0.18513 -0.32387 -0.11102 0.48514
|
|
68 6D 0 -0.00054 0.00092 -0.00160 0.00000 0.01745
|
|
69 6D+1 0.01664 0.00628 0.01077 0.01937 0.00006
|
|
70 6D-1 -0.03004 0.01247 -0.00005 -0.01937 0.00000
|
|
71 6D+2 0.00094 -0.00160 -0.00092 0.00000 0.01008
|
|
72 6D-2 0.01664 0.00619 -0.01082 0.01937 -0.00006
|
|
73 5 H 1S -0.07127 0.00000 0.00000 -0.03921 0.00000
|
|
74 2S 0.60744 0.00000 0.00000 -1.63798 0.00000
|
|
75 3S 1.62651 0.00000 0.00000 -0.62015 0.00000
|
|
76 4PX 0.00770 0.02918 -0.00013 -0.02108 0.00000
|
|
77 4PY 0.00754 0.01470 0.02521 0.02108 0.03242
|
|
78 4PZ -0.00754 -0.01448 0.02533 -0.02108 0.03242
|
|
79 5PX 0.21922 -0.37305 0.00160 -0.11102 0.00000
|
|
80 5PY -0.42988 -0.18791 -0.32227 0.11102 -0.48514
|
|
81 5PZ 0.42988 0.18513 -0.32387 -0.11102 -0.48514
|
|
82 6D 0 0.00054 0.00092 -0.00160 0.00000 -0.01745
|
|
83 6D+1 0.01664 -0.00628 -0.01077 -0.01937 0.00006
|
|
84 6D-1 -0.03004 -0.01247 0.00005 0.01937 0.00000
|
|
85 6D+2 -0.00094 -0.00160 -0.00092 0.00000 -0.01008
|
|
86 6D-2 -0.01664 0.00619 -0.01082 0.01937 0.00006
|
|
21 22 23 24 25
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.07421 1.07421 1.15838 1.15838 1.15838
|
|
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 0.00000 0.12035 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.12035 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.12035
|
|
8 6PX 0.00000 0.00000 1.58344 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 1.58344 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.58344
|
|
11 7PX 0.00000 0.00000 1.75736 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 1.75736 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.75736
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.02028 0.00000
|
|
16 8D-1 0.00000 0.00000 0.02028 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 0.02028
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 2.13194 0.00000
|
|
21 9D-1 0.00000 0.00000 2.13194 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 2.13194
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.12793
|
|
25 10F+1 0.00000 0.00000 0.07834 0.00000 0.00000
|
|
26 10F-1 0.00000 0.06845 0.00000 0.07834 0.00000
|
|
27 10F+2 -0.08658 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.10114 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.05302 0.00000 0.10114 0.00000
|
|
31 2 H 1S 0.00000 0.00000 0.04658 0.04658 0.04658
|
|
32 2S 0.00000 0.00000 -2.00662 -2.00662 -2.00662
|
|
33 3S 0.00000 0.00000 -0.14772 -0.14772 -0.14772
|
|
34 4PX -0.03242 -0.03242 0.04569 0.02427 0.02427
|
|
35 4PY 0.03242 0.00000 0.02427 0.04569 0.02427
|
|
36 4PZ 0.00000 0.03242 0.02427 0.02427 0.04569
|
|
37 5PX 0.48514 0.48514 0.07309 0.18441 0.18441
|
|
38 5PY -0.48514 0.00000 0.18441 0.07309 0.18441
|
|
39 5PZ 0.00000 -0.48514 0.18441 0.18441 0.07309
|
|
40 6D 0 0.00000 0.01745 0.01122 0.01122 -0.02245
|
|
41 6D+1 0.00006 0.00000 -0.02564 -0.00742 -0.02564
|
|
42 6D-1 -0.00006 -0.00006 -0.00742 -0.02564 -0.02564
|
|
43 6D+2 -0.02015 -0.01008 -0.01944 0.01944 0.00000
|
|
44 6D-2 0.00000 0.00006 -0.02564 -0.02564 -0.00742
|
|
45 3 H 1S 0.00000 0.00000 -0.04658 -0.04658 0.04658
|
|
46 2S 0.00000 0.00000 2.00662 2.00662 -2.00662
|
|
47 3S 0.00000 0.00000 0.14772 0.14772 -0.14772
|
|
48 4PX 0.03242 -0.03242 0.04569 0.02427 -0.02427
|
|
49 4PY -0.03242 0.00000 0.02427 0.04569 -0.02427
|
|
50 4PZ 0.00000 -0.03242 -0.02427 -0.02427 0.04569
|
|
51 5PX -0.48514 0.48514 0.07309 0.18441 -0.18441
|
|
52 5PY 0.48514 0.00000 0.18441 0.07309 -0.18441
|
|
53 5PZ 0.00000 0.48514 -0.18441 -0.18441 0.07309
|
|
54 6D 0 0.00000 -0.01745 -0.01122 -0.01122 -0.02245
|
|
55 6D+1 -0.00006 0.00000 -0.02564 -0.00742 0.02564
|
|
56 6D-1 0.00006 -0.00006 -0.00742 -0.02564 0.02564
|
|
57 6D+2 -0.02015 0.01008 0.01944 -0.01944 0.00000
|
|
58 6D-2 0.00000 -0.00006 0.02564 0.02564 -0.00742
|
|
59 4 H 1S 0.00000 0.00000 0.04658 -0.04658 -0.04658
|
|
60 2S 0.00000 0.00000 -2.00662 2.00662 2.00662
|
|
61 3S 0.00000 0.00000 -0.14772 0.14772 0.14772
|
|
62 4PX 0.03242 0.03242 0.04569 -0.02427 -0.02427
|
|
63 4PY 0.03242 0.00000 -0.02427 0.04569 0.02427
|
|
64 4PZ 0.00000 0.03242 -0.02427 0.02427 0.04569
|
|
65 5PX -0.48514 -0.48514 0.07309 -0.18441 -0.18441
|
|
66 5PY -0.48514 0.00000 -0.18441 0.07309 0.18441
|
|
67 5PZ 0.00000 -0.48514 -0.18441 0.18441 0.07309
|
|
68 6D 0 0.00000 -0.01745 0.01122 -0.01122 0.02245
|
|
69 6D+1 0.00006 0.00000 0.02564 -0.00742 -0.02564
|
|
70 6D-1 0.00006 0.00006 -0.00742 0.02564 0.02564
|
|
71 6D+2 0.02015 0.01008 -0.01944 -0.01944 0.00000
|
|
72 6D-2 0.00000 0.00006 0.02564 -0.02564 -0.00742
|
|
73 5 H 1S 0.00000 0.00000 -0.04658 0.04658 -0.04658
|
|
74 2S 0.00000 0.00000 2.00662 -2.00662 2.00662
|
|
75 3S 0.00000 0.00000 0.14772 -0.14772 0.14772
|
|
76 4PX -0.03242 0.03242 0.04569 -0.02427 0.02427
|
|
77 4PY -0.03242 0.00000 -0.02427 0.04569 -0.02427
|
|
78 4PZ 0.00000 -0.03242 0.02427 -0.02427 0.04569
|
|
79 5PX 0.48514 -0.48514 0.07309 -0.18441 0.18441
|
|
80 5PY 0.48514 0.00000 -0.18441 0.07309 -0.18441
|
|
81 5PZ 0.00000 0.48514 0.18441 -0.18441 0.07309
|
|
82 6D 0 0.00000 0.01745 -0.01122 0.01122 0.02245
|
|
83 6D+1 -0.00006 0.00000 0.02564 -0.00742 0.02564
|
|
84 6D-1 -0.00006 0.00006 -0.00742 0.02564 -0.02564
|
|
85 6D+2 0.02015 -0.01008 0.01944 0.01944 0.00000
|
|
86 6D-2 0.00000 -0.00006 -0.02564 0.02564 -0.00742
|
|
26 27 28 29 30
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.31832 1.31832 1.31832 1.53388 1.53388
|
|
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 0.14526 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.14526 0.00000 0.00000 0.25609
|
|
7 5PZ 0.00000 0.00000 0.14526 0.25609 0.00000
|
|
8 6PX 0.14573 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.14573 0.00000 0.00000 4.85023
|
|
10 6PZ 0.00000 0.00000 0.14573 4.85023 0.00000
|
|
11 7PX 1.42806 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 1.42806 0.00000 0.00000 2.10094
|
|
13 7PZ 0.00000 0.00000 1.42806 2.10094 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.03392 0.00000 0.00000 0.10479
|
|
16 8D-1 0.03392 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 0.03392 0.10479 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 -1.41723 0.00000 0.00000 2.43965
|
|
21 9D-1 -1.41723 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 -1.41723 2.43965 0.00000
|
|
24 10F 0 0.00000 0.00000 0.09780 -0.14987 0.00000
|
|
25 10F+1 -0.05989 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 -0.05989 0.00000 0.00000 0.09177
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.07731 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 -0.07731 0.00000 0.00000 0.11848
|
|
31 2 H 1S 0.02150 0.02150 0.02150 -0.01329 -0.01329
|
|
32 2S 0.34393 0.34393 0.34393 -3.42942 -3.42942
|
|
33 3S -0.45922 -0.45922 -0.45922 -1.02395 -1.02395
|
|
34 4PX 0.03220 -0.04297 -0.04297 -0.02386 -0.02386
|
|
35 4PY -0.04297 0.03220 -0.04297 -0.02386 -0.01153
|
|
36 4PZ -0.04297 -0.04297 0.03220 -0.01153 -0.02386
|
|
37 5PX -0.91185 0.33633 0.33633 1.27423 1.27423
|
|
38 5PY 0.33633 -0.91185 0.33633 1.27423 1.27000
|
|
39 5PZ 0.33633 0.33633 -0.91185 1.27000 1.27423
|
|
40 6D 0 -0.01289 -0.01289 0.02577 -0.00596 0.00298
|
|
41 6D+1 0.01650 -0.02234 0.01650 -0.05767 -0.08409
|
|
42 6D-1 -0.02234 0.01650 0.01650 -0.05767 -0.05767
|
|
43 6D+2 0.02232 -0.02232 0.00000 0.00000 0.00516
|
|
44 6D-2 0.01650 0.01650 -0.02234 -0.08409 -0.05767
|
|
45 3 H 1S -0.02150 -0.02150 0.02150 -0.01329 0.01329
|
|
46 2S -0.34393 -0.34393 0.34393 -3.42942 3.42942
|
|
47 3S 0.45922 0.45922 -0.45922 -1.02395 1.02395
|
|
48 4PX 0.03220 -0.04297 0.04297 0.02386 -0.02386
|
|
49 4PY -0.04297 0.03220 0.04297 0.02386 -0.01153
|
|
50 4PZ 0.04297 0.04297 0.03220 -0.01153 0.02386
|
|
51 5PX -0.91185 0.33633 -0.33633 -1.27423 1.27423
|
|
52 5PY 0.33633 -0.91185 -0.33633 -1.27423 1.27000
|
|
53 5PZ -0.33633 -0.33633 -0.91185 1.27000 -1.27423
|
|
54 6D 0 0.01289 0.01289 0.02577 -0.00596 -0.00298
|
|
55 6D+1 0.01650 -0.02234 -0.01650 0.05767 -0.08409
|
|
56 6D-1 -0.02234 0.01650 -0.01650 0.05767 -0.05767
|
|
57 6D+2 -0.02232 0.02232 0.00000 0.00000 -0.00516
|
|
58 6D-2 -0.01650 -0.01650 -0.02234 -0.08409 0.05767
|
|
59 4 H 1S 0.02150 -0.02150 -0.02150 0.01329 0.01329
|
|
60 2S 0.34393 -0.34393 -0.34393 3.42942 3.42942
|
|
61 3S -0.45922 0.45922 0.45922 1.02395 1.02395
|
|
62 4PX 0.03220 0.04297 0.04297 0.02386 0.02386
|
|
63 4PY 0.04297 0.03220 -0.04297 -0.02386 -0.01153
|
|
64 4PZ 0.04297 -0.04297 0.03220 -0.01153 -0.02386
|
|
65 5PX -0.91185 -0.33633 -0.33633 -1.27423 -1.27423
|
|
66 5PY -0.33633 -0.91185 0.33633 1.27423 1.27000
|
|
67 5PZ -0.33633 0.33633 -0.91185 1.27000 1.27423
|
|
68 6D 0 -0.01289 0.01289 -0.02577 0.00596 -0.00298
|
|
69 6D+1 -0.01650 -0.02234 0.01650 -0.05767 -0.08409
|
|
70 6D-1 -0.02234 -0.01650 -0.01650 0.05767 0.05767
|
|
71 6D+2 0.02232 0.02232 0.00000 0.00000 -0.00516
|
|
72 6D-2 -0.01650 0.01650 -0.02234 -0.08409 -0.05767
|
|
73 5 H 1S -0.02150 0.02150 -0.02150 0.01329 -0.01329
|
|
74 2S -0.34393 0.34393 -0.34393 3.42942 -3.42942
|
|
75 3S 0.45922 -0.45922 0.45922 1.02395 -1.02395
|
|
76 4PX 0.03220 0.04297 -0.04297 -0.02386 0.02386
|
|
77 4PY 0.04297 0.03220 0.04297 0.02386 -0.01153
|
|
78 4PZ -0.04297 0.04297 0.03220 -0.01153 0.02386
|
|
79 5PX -0.91185 -0.33633 0.33633 1.27423 -1.27423
|
|
80 5PY -0.33633 -0.91185 -0.33633 -1.27423 1.27000
|
|
81 5PZ 0.33633 -0.33633 -0.91185 1.27000 -1.27423
|
|
82 6D 0 0.01289 -0.01289 -0.02577 0.00596 0.00298
|
|
83 6D+1 -0.01650 -0.02234 -0.01650 0.05767 -0.08409
|
|
84 6D-1 -0.02234 -0.01650 0.01650 -0.05767 0.05767
|
|
85 6D+2 -0.02232 -0.02232 0.00000 0.00000 0.00516
|
|
86 6D-2 0.01650 -0.01650 -0.02234 -0.08409 0.05767
|
|
31 32 33 34 35
|
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
|
Eigenvalues -- 1.53388 1.59757 1.59757 1.80202 2.42596
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.10109 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 1.53531 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.87767 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.65629 0.00000
|
|
5 5PX 0.25609 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.04458
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 4.85023 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 -1.82643
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 2.10094 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.27309
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.00190 -0.00491 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.33500
|
|
16 8D-1 0.10479 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 -0.00491 0.00190 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 1.02270 2.64660 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.58335
|
|
21 9D-1 2.43965 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 2.64660 -1.02270 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.09177 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.28657
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 -0.22687 0.00000
|
|
29 10F+3 -0.11848 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.36996
|
|
31 2 H 1S -0.01329 0.00000 0.00000 -0.18150 -0.57661
|
|
32 2S -3.42942 0.00000 0.00000 -0.82109 1.87848
|
|
33 3S -1.02395 0.00000 0.00000 -0.65563 -0.25710
|
|
34 4PX -0.01153 0.04366 -0.05416 -0.08793 -0.02856
|
|
35 4PY -0.02386 -0.06874 -0.01073 -0.08793 -0.00794
|
|
36 4PZ -0.02386 0.02508 0.06489 -0.08793 -0.02856
|
|
37 5PX 1.27000 -0.66476 0.82466 0.55832 -0.36663
|
|
38 5PY 1.27423 1.04655 0.16337 0.55832 -0.47253
|
|
39 5PZ 1.27423 -0.38179 -0.98803 0.55832 -0.36663
|
|
40 6D 0 0.00298 0.01848 0.04783 0.00000 -0.00946
|
|
41 6D+1 -0.05767 0.03404 0.00531 0.02873 0.11125
|
|
42 6D-1 -0.08409 -0.02162 0.02682 0.02873 -0.00115
|
|
43 6D+2 -0.00516 0.04783 -0.01848 0.00000 -0.01638
|
|
44 6D-2 -0.05767 -0.01242 -0.03213 0.02873 -0.00115
|
|
45 3 H 1S 0.01329 0.00000 0.00000 -0.18150 0.57661
|
|
46 2S 3.42942 0.00000 0.00000 -0.82109 -1.87848
|
|
47 3S 1.02395 0.00000 0.00000 -0.65563 0.25710
|
|
48 4PX -0.01153 -0.04366 0.05416 0.08793 -0.02856
|
|
49 4PY -0.02386 0.06874 0.01073 0.08793 -0.00794
|
|
50 4PZ 0.02386 0.02508 0.06489 -0.08793 0.02856
|
|
51 5PX 1.27000 0.66476 -0.82466 -0.55832 -0.36663
|
|
52 5PY 1.27423 -1.04655 -0.16337 -0.55832 -0.47253
|
|
53 5PZ -1.27423 -0.38179 -0.98803 0.55832 0.36663
|
|
54 6D 0 -0.00298 0.01848 0.04783 0.00000 0.00946
|
|
55 6D+1 -0.05767 -0.03404 -0.00531 -0.02873 0.11125
|
|
56 6D-1 -0.08409 0.02162 -0.02682 -0.02873 -0.00115
|
|
57 6D+2 0.00516 0.04783 -0.01848 0.00000 0.01638
|
|
58 6D-2 0.05767 -0.01242 -0.03213 0.02873 0.00115
|
|
59 4 H 1S -0.01329 0.00000 0.00000 -0.18150 0.57661
|
|
60 2S -3.42942 0.00000 0.00000 -0.82109 -1.87848
|
|
61 3S -1.02395 0.00000 0.00000 -0.65563 0.25710
|
|
62 4PX -0.01153 0.04366 -0.05416 -0.08793 0.02856
|
|
63 4PY 0.02386 0.06874 0.01073 0.08793 -0.00794
|
|
64 4PZ 0.02386 -0.02508 -0.06489 0.08793 -0.02856
|
|
65 5PX 1.27000 -0.66476 0.82466 0.55832 0.36663
|
|
66 5PY -1.27423 -1.04655 -0.16337 -0.55832 -0.47253
|
|
67 5PZ -1.27423 0.38179 0.98803 -0.55832 -0.36663
|
|
68 6D 0 0.00298 0.01848 0.04783 0.00000 0.00946
|
|
69 6D+1 0.05767 -0.03404 -0.00531 -0.02873 0.11125
|
|
70 6D-1 -0.08409 -0.02162 0.02682 0.02873 0.00115
|
|
71 6D+2 -0.00516 0.04783 -0.01848 0.00000 0.01638
|
|
72 6D-2 0.05767 0.01242 0.03213 -0.02873 -0.00115
|
|
73 5 H 1S 0.01329 0.00000 0.00000 -0.18150 -0.57661
|
|
74 2S 3.42942 0.00000 0.00000 -0.82109 1.87848
|
|
75 3S 1.02395 0.00000 0.00000 -0.65563 -0.25710
|
|
76 4PX -0.01153 -0.04366 0.05416 0.08793 0.02856
|
|
77 4PY 0.02386 -0.06874 -0.01073 -0.08793 -0.00794
|
|
78 4PZ -0.02386 -0.02508 -0.06489 0.08793 0.02856
|
|
79 5PX 1.27000 0.66476 -0.82466 -0.55832 0.36663
|
|
80 5PY -1.27423 1.04655 0.16337 0.55832 -0.47253
|
|
81 5PZ 1.27423 0.38179 0.98803 -0.55832 0.36663
|
|
82 6D 0 -0.00298 0.01848 0.04783 0.00000 -0.00946
|
|
83 6D+1 0.05767 0.03404 0.00531 0.02873 0.11125
|
|
84 6D-1 -0.08409 0.02162 -0.02682 -0.02873 0.00115
|
|
85 6D+2 0.00516 0.04783 -0.01848 0.00000 -0.01638
|
|
86 6D-2 -0.05767 0.01242 0.03213 -0.02873 0.00115
|
|
36 37 38 39 40
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.42596 2.42596 2.56724 2.98885 2.98885
|
|
1 1 C 1S 0.00000 0.00000 -0.05809 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 1.45185 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.79560 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.44493 0.00000 0.00000
|
|
5 5PX 0.04458 0.00000 0.00000 0.00000 -1.02466
|
|
6 5PY 0.00000 0.00000 0.00000 -1.02466 0.00000
|
|
7 5PZ 0.00000 0.04458 0.00000 0.00000 0.00000
|
|
8 6PX -1.82643 0.00000 0.00000 0.00000 4.79713
|
|
9 6PY 0.00000 0.00000 0.00000 4.79713 0.00000
|
|
10 6PZ 0.00000 -1.82643 0.00000 0.00000 0.00000
|
|
11 7PX -0.27309 0.00000 0.00000 0.00000 1.36452
|
|
12 7PY 0.00000 0.00000 0.00000 1.36452 0.00000
|
|
13 7PZ 0.00000 -0.27309 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 -0.25262 0.00000
|
|
16 8D-1 -0.33500 0.00000 0.00000 0.00000 -0.25262
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 -0.33500 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 2.06569 0.00000
|
|
21 9D-1 -0.58335 0.00000 0.00000 0.00000 2.06569
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.58335 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.46797 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.28657 0.00000 0.00000 0.00000 0.11276
|
|
26 10F-1 0.00000 0.00000 0.00000 0.11276 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.69147 0.00000 0.00000
|
|
29 10F+3 0.36996 0.00000 0.00000 0.00000 -0.14557
|
|
30 10F-3 0.00000 0.00000 0.00000 0.14557 0.00000
|
|
31 2 H 1S -0.57661 -0.57661 0.48758 0.23495 0.23495
|
|
32 2S 1.87848 1.87848 -2.39139 -3.09593 -3.09593
|
|
33 3S -0.25710 -0.25710 -0.65498 -0.21978 -0.21978
|
|
34 4PX -0.00794 -0.02856 0.04461 0.07962 0.18940
|
|
35 4PY -0.02856 -0.02856 0.04461 0.18940 0.07962
|
|
36 4PZ -0.02856 -0.00794 0.04461 0.07962 0.07962
|
|
37 5PX -0.47253 -0.36663 0.46067 0.77810 0.49166
|
|
38 5PY -0.36663 -0.36663 0.46067 0.49166 0.77810
|
|
39 5PZ -0.36663 -0.47253 0.46067 0.77810 0.77810
|
|
40 6D 0 -0.00946 0.01892 0.00000 0.02756 0.02756
|
|
41 6D+1 -0.00115 -0.00115 -0.02123 0.02056 -0.13258
|
|
42 6D-1 0.11125 -0.00115 -0.02123 -0.13258 0.02056
|
|
43 6D+2 0.01638 0.00000 0.00000 0.04773 -0.04773
|
|
44 6D-2 -0.00115 0.11125 -0.02123 -0.13258 -0.13258
|
|
45 3 H 1S 0.57661 -0.57661 0.48758 -0.23495 -0.23495
|
|
46 2S -1.87848 1.87848 -2.39139 3.09593 3.09593
|
|
47 3S 0.25710 -0.25710 -0.65498 0.21978 0.21978
|
|
48 4PX -0.00794 0.02856 -0.04461 0.07962 0.18940
|
|
49 4PY -0.02856 0.02856 -0.04461 0.18940 0.07962
|
|
50 4PZ 0.02856 -0.00794 0.04461 -0.07962 -0.07962
|
|
51 5PX -0.47253 0.36663 -0.46067 0.77810 0.49166
|
|
52 5PY -0.36663 0.36663 -0.46067 0.49166 0.77810
|
|
53 5PZ 0.36663 -0.47253 0.46067 -0.77810 -0.77810
|
|
54 6D 0 0.00946 0.01892 0.00000 -0.02756 -0.02756
|
|
55 6D+1 -0.00115 0.00115 0.02123 0.02056 -0.13258
|
|
56 6D-1 0.11125 0.00115 0.02123 -0.13258 0.02056
|
|
57 6D+2 -0.01638 0.00000 0.00000 -0.04773 0.04773
|
|
58 6D-2 0.00115 0.11125 -0.02123 0.13258 0.13258
|
|
59 4 H 1S -0.57661 0.57661 0.48758 -0.23495 0.23495
|
|
60 2S 1.87848 -1.87848 -2.39139 3.09593 -3.09593
|
|
61 3S -0.25710 0.25710 -0.65498 0.21978 -0.21978
|
|
62 4PX -0.00794 0.02856 0.04461 -0.07962 0.18940
|
|
63 4PY 0.02856 -0.02856 -0.04461 0.18940 -0.07962
|
|
64 4PZ 0.02856 -0.00794 -0.04461 0.07962 -0.07962
|
|
65 5PX -0.47253 0.36663 0.46067 -0.77810 0.49166
|
|
66 5PY 0.36663 -0.36663 -0.46067 0.49166 -0.77810
|
|
67 5PZ 0.36663 -0.47253 -0.46067 0.77810 -0.77810
|
|
68 6D 0 -0.00946 -0.01892 0.00000 -0.02756 0.02756
|
|
69 6D+1 0.00115 -0.00115 0.02123 0.02056 0.13258
|
|
70 6D-1 0.11125 0.00115 -0.02123 0.13258 0.02056
|
|
71 6D+2 0.01638 0.00000 0.00000 -0.04773 -0.04773
|
|
72 6D-2 0.00115 0.11125 0.02123 -0.13258 0.13258
|
|
73 5 H 1S 0.57661 0.57661 0.48758 0.23495 -0.23495
|
|
74 2S -1.87848 -1.87848 -2.39139 -3.09593 3.09593
|
|
75 3S 0.25710 0.25710 -0.65498 -0.21978 0.21978
|
|
76 4PX -0.00794 -0.02856 -0.04461 -0.07962 0.18940
|
|
77 4PY 0.02856 0.02856 0.04461 0.18940 -0.07962
|
|
78 4PZ -0.02856 -0.00794 -0.04461 -0.07962 0.07962
|
|
79 5PX -0.47253 -0.36663 -0.46067 -0.77810 0.49166
|
|
80 5PY 0.36663 0.36663 0.46067 0.49166 -0.77810
|
|
81 5PZ -0.36663 -0.47253 -0.46067 -0.77810 0.77810
|
|
82 6D 0 0.00946 -0.01892 0.00000 0.02756 -0.02756
|
|
83 6D+1 0.00115 0.00115 -0.02123 0.02056 0.13258
|
|
84 6D-1 0.11125 -0.00115 0.02123 0.13258 0.02056
|
|
85 6D+2 -0.01638 0.00000 0.00000 0.04773 0.04773
|
|
86 6D-2 -0.00115 0.11125 0.02123 0.13258 -0.13258
|
|
41 42 43 44 45
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (E)--V
|
|
Eigenvalues -- 2.98885 3.13724 3.13724 3.13724 3.13759
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ -1.02466 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 4.79713 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.36452 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.08323
|
|
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 -0.82324
|
|
18 8D-2 -0.25262 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.14575
|
|
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 1.44164
|
|
23 9D-2 2.06569 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 -0.18413 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.67196 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.67196 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.84997 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.52050 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 -0.52050 0.00000 0.00000
|
|
31 2 H 1S 0.23495 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -3.09593 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.21978 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX 0.07962 0.00000 -0.13621 0.13621 -0.13958
|
|
35 4PY 0.07962 -0.13621 0.00000 -0.13621 0.15689
|
|
36 4PZ 0.18940 0.13621 0.13621 0.00000 -0.01731
|
|
37 5PX 0.77810 0.00000 0.26945 -0.26945 -0.24810
|
|
38 5PY 0.77810 0.26945 0.00000 0.26945 0.27886
|
|
39 5PZ 0.49166 -0.26945 -0.26945 0.00000 -0.03076
|
|
40 6D 0 -0.05511 -0.09227 -0.09227 0.00000 0.02509
|
|
41 6D+1 -0.13258 0.07131 0.00000 0.07131 -0.01536
|
|
42 6D-1 -0.13258 0.00000 0.07131 -0.07131 0.01367
|
|
43 6D+2 0.00000 -0.05327 0.05327 -0.10654 0.24814
|
|
44 6D-2 0.02056 -0.07131 -0.07131 0.00000 0.00169
|
|
45 3 H 1S 0.23495 0.00000 0.00000 0.00000 0.00000
|
|
46 2S -3.09593 0.00000 0.00000 0.00000 0.00000
|
|
47 3S -0.21978 0.00000 0.00000 0.00000 0.00000
|
|
48 4PX -0.07962 0.00000 -0.13621 -0.13621 0.13958
|
|
49 4PY -0.07962 -0.13621 0.00000 0.13621 -0.15689
|
|
50 4PZ 0.18940 -0.13621 -0.13621 0.00000 -0.01731
|
|
51 5PX -0.77810 0.00000 0.26945 0.26945 0.24810
|
|
52 5PY -0.77810 0.26945 0.00000 -0.26945 -0.27886
|
|
53 5PZ 0.49166 0.26945 0.26945 0.00000 -0.03076
|
|
54 6D 0 -0.05511 0.09227 0.09227 0.00000 0.02509
|
|
55 6D+1 0.13258 0.07131 0.00000 -0.07131 0.01536
|
|
56 6D-1 0.13258 0.00000 0.07131 0.07131 -0.01367
|
|
57 6D+2 0.00000 0.05327 -0.05327 -0.10654 0.24814
|
|
58 6D-2 0.02056 0.07131 0.07131 0.00000 0.00169
|
|
59 4 H 1S -0.23495 0.00000 0.00000 0.00000 0.00000
|
|
60 2S 3.09593 0.00000 0.00000 0.00000 0.00000
|
|
61 3S 0.21978 0.00000 0.00000 0.00000 0.00000
|
|
62 4PX -0.07962 0.00000 0.13621 -0.13621 -0.13958
|
|
63 4PY 0.07962 0.13621 0.00000 -0.13621 -0.15689
|
|
64 4PZ 0.18940 -0.13621 0.13621 0.00000 0.01731
|
|
65 5PX -0.77810 0.00000 -0.26945 0.26945 -0.24810
|
|
66 5PY 0.77810 -0.26945 0.00000 0.26945 -0.27886
|
|
67 5PZ 0.49166 0.26945 -0.26945 0.00000 0.03076
|
|
68 6D 0 0.05511 -0.09227 0.09227 0.00000 0.02509
|
|
69 6D+1 -0.13258 -0.07131 0.00000 0.07131 0.01536
|
|
70 6D-1 0.13258 0.00000 -0.07131 0.07131 0.01367
|
|
71 6D+2 0.00000 -0.05327 -0.05327 0.10654 0.24814
|
|
72 6D-2 0.02056 0.07131 -0.07131 0.00000 -0.00169
|
|
73 5 H 1S -0.23495 0.00000 0.00000 0.00000 0.00000
|
|
74 2S 3.09593 0.00000 0.00000 0.00000 0.00000
|
|
75 3S 0.21978 0.00000 0.00000 0.00000 0.00000
|
|
76 4PX 0.07962 0.00000 0.13621 0.13621 0.13958
|
|
77 4PY -0.07962 0.13621 0.00000 0.13621 0.15689
|
|
78 4PZ 0.18940 0.13621 -0.13621 0.00000 0.01731
|
|
79 5PX 0.77810 0.00000 -0.26945 -0.26945 0.24810
|
|
80 5PY -0.77810 -0.26945 0.00000 -0.26945 0.27886
|
|
81 5PZ 0.49166 -0.26945 0.26945 0.00000 0.03076
|
|
82 6D 0 0.05511 0.09227 -0.09227 0.00000 0.02509
|
|
83 6D+1 0.13258 -0.07131 0.00000 -0.07131 -0.01536
|
|
84 6D-1 -0.13258 0.00000 -0.07131 -0.07131 -0.01367
|
|
85 6D+2 0.00000 0.05327 0.05327 0.10654 0.24814
|
|
86 6D-2 0.02056 -0.07131 0.07131 0.00000 -0.00169
|
|
46 47 48 49 50
|
|
(E)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.13759 3.30722 3.30722 3.30722 3.61622
|
|
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 0.00000 0.00000 -0.68934 0.00000
|
|
6 5PY 0.00000 0.00000 -0.68934 0.00000 0.00000
|
|
7 5PZ 0.00000 -0.68934 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 3.10618 0.00000
|
|
9 6PY 0.00000 0.00000 3.10618 0.00000 0.00000
|
|
10 6PZ 0.00000 3.10618 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.52276 0.00000
|
|
12 7PY 0.00000 0.00000 0.52276 0.00000 0.00000
|
|
13 7PZ 0.00000 0.52276 0.00000 0.00000 0.00000
|
|
14 8D 0 -0.82324 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.83806 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.83806 0.00000
|
|
17 8D+2 0.08323 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.83806 0.00000 0.00000 0.00000
|
|
19 9D 0 1.44164 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.27066 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 -0.27066 0.00000
|
|
22 9D+2 -0.14575 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 -0.27066 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.45962 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.28146 -0.13665
|
|
26 10F-1 0.00000 0.00000 -0.28146 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.36337 -0.10585
|
|
30 10F-3 0.00000 0.00000 -0.36337 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.14427 0.14427 0.14427 0.00000
|
|
32 2S 0.00000 -1.35184 -1.35184 -1.35184 0.00000
|
|
33 3S 0.00000 -0.26861 -0.26861 -0.26861 0.00000
|
|
34 4PX 0.10057 -0.14458 -0.14458 -0.12774 0.00000
|
|
35 4PY 0.07060 -0.14458 -0.12774 -0.14458 0.18548
|
|
36 4PZ -0.17117 -0.12774 -0.14458 -0.14458 -0.18548
|
|
37 5PX 0.17876 0.76845 0.76845 0.28798 0.00000
|
|
38 5PY 0.12548 0.76845 0.28798 0.76845 -0.13665
|
|
39 5PZ -0.30424 0.28798 0.76845 0.76845 0.13665
|
|
40 6D 0 0.24814 0.14350 -0.07175 -0.07175 -0.21665
|
|
41 6D+1 -0.00691 -0.03690 -0.03095 -0.03690 0.26642
|
|
42 6D-1 -0.00985 -0.03690 -0.03690 -0.03095 0.00000
|
|
43 6D+2 -0.02509 0.00000 -0.12428 0.12428 -0.12508
|
|
44 6D-2 0.01676 -0.03095 -0.03690 -0.03690 -0.26642
|
|
45 3 H 1S 0.00000 0.14427 -0.14427 -0.14427 0.00000
|
|
46 2S 0.00000 -1.35184 1.35184 1.35184 0.00000
|
|
47 3S 0.00000 -0.26861 0.26861 0.26861 0.00000
|
|
48 4PX -0.10057 0.14458 -0.14458 -0.12774 0.00000
|
|
49 4PY -0.07060 0.14458 -0.12774 -0.14458 0.18548
|
|
50 4PZ -0.17117 -0.12774 0.14458 0.14458 0.18548
|
|
51 5PX -0.17876 -0.76845 0.76845 0.28798 0.00000
|
|
52 5PY -0.12548 -0.76845 0.28798 0.76845 -0.13665
|
|
53 5PZ -0.30424 0.28798 -0.76845 -0.76845 -0.13665
|
|
54 6D 0 0.24814 0.14350 0.07175 0.07175 0.21665
|
|
55 6D+1 0.00691 0.03690 -0.03095 -0.03690 0.26642
|
|
56 6D-1 0.00985 0.03690 -0.03690 -0.03095 0.00000
|
|
57 6D+2 -0.02509 0.00000 0.12428 -0.12428 0.12508
|
|
58 6D-2 0.01676 -0.03095 0.03690 0.03690 0.26642
|
|
59 4 H 1S 0.00000 -0.14427 -0.14427 0.14427 0.00000
|
|
60 2S 0.00000 1.35184 1.35184 -1.35184 0.00000
|
|
61 3S 0.00000 0.26861 0.26861 -0.26861 0.00000
|
|
62 4PX 0.10057 0.14458 0.14458 -0.12774 0.00000
|
|
63 4PY -0.07060 -0.14458 -0.12774 0.14458 -0.18548
|
|
64 4PZ 0.17117 -0.12774 -0.14458 0.14458 0.18548
|
|
65 5PX 0.17876 -0.76845 -0.76845 0.28798 0.00000
|
|
66 5PY -0.12548 0.76845 0.28798 -0.76845 0.13665
|
|
67 5PZ 0.30424 0.28798 0.76845 -0.76845 -0.13665
|
|
68 6D 0 0.24814 -0.14350 0.07175 -0.07175 -0.21665
|
|
69 6D+1 0.00691 -0.03690 -0.03095 0.03690 -0.26642
|
|
70 6D-1 -0.00985 0.03690 0.03690 -0.03095 0.00000
|
|
71 6D+2 -0.02509 0.00000 0.12428 0.12428 -0.12508
|
|
72 6D-2 -0.01676 -0.03095 -0.03690 0.03690 0.26642
|
|
73 5 H 1S 0.00000 -0.14427 0.14427 -0.14427 0.00000
|
|
74 2S 0.00000 1.35184 -1.35184 1.35184 0.00000
|
|
75 3S 0.00000 0.26861 -0.26861 0.26861 0.00000
|
|
76 4PX -0.10057 -0.14458 0.14458 -0.12774 0.00000
|
|
77 4PY 0.07060 0.14458 -0.12774 0.14458 -0.18548
|
|
78 4PZ 0.17117 -0.12774 0.14458 -0.14458 -0.18548
|
|
79 5PX -0.17876 0.76845 -0.76845 0.28798 0.00000
|
|
80 5PY 0.12548 -0.76845 0.28798 -0.76845 0.13665
|
|
81 5PZ 0.30424 0.28798 -0.76845 0.76845 0.13665
|
|
82 6D 0 0.24814 -0.14350 -0.07175 0.07175 0.21665
|
|
83 6D+1 -0.00691 0.03690 -0.03095 0.03690 -0.26642
|
|
84 6D-1 0.00985 -0.03690 0.03690 -0.03095 0.00000
|
|
85 6D+2 -0.02509 0.00000 -0.12428 -0.12428 0.12508
|
|
86 6D-2 -0.01676 -0.03095 0.03690 -0.03690 -0.26642
|
|
51 52 53 54 55
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.61622 3.61622 3.73429 3.73429 3.73429
|
|
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 0.00000 0.00000 -0.65406 0.00000
|
|
6 5PY 0.00000 0.00000 -0.65406 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.65406
|
|
8 6PX 0.00000 0.00000 0.00000 4.69866 0.00000
|
|
9 6PY 0.00000 0.00000 4.69866 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 4.69866
|
|
11 7PX 0.00000 0.00000 0.00000 1.01644 0.00000
|
|
12 7PY 0.00000 0.00000 1.01644 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.01644
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.09380 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.09380 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 0.09380
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 2.56566 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 2.56566 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 2.56566
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.67486
|
|
25 10F+1 0.00000 0.00000 0.00000 0.41327 0.00000
|
|
26 10F-1 -0.13665 0.00000 0.41327 0.00000 0.00000
|
|
27 10F+2 0.00000 -0.17286 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 -0.53352 0.00000
|
|
30 10F-3 0.10585 0.00000 0.53352 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.37966 -0.37966 -0.37966
|
|
32 2S 0.00000 0.00000 -2.68757 -2.68757 -2.68757
|
|
33 3S 0.00000 0.00000 -0.49161 -0.49161 -0.49161
|
|
34 4PX 0.18548 -0.18548 -0.06443 -0.14280 -0.06443
|
|
35 4PY 0.00000 0.18548 -0.14280 -0.06443 -0.06443
|
|
36 4PZ -0.18548 0.00000 -0.06443 -0.06443 -0.14280
|
|
37 5PX -0.13665 0.13665 0.82903 1.04775 0.82903
|
|
38 5PY 0.00000 -0.13665 1.04775 0.82903 0.82903
|
|
39 5PZ 0.13665 0.00000 0.82903 0.82903 1.04775
|
|
40 6D 0 -0.21665 0.00000 0.04221 0.04221 -0.08442
|
|
41 6D+1 0.00000 0.26642 -0.33527 -0.12417 -0.12417
|
|
42 6D-1 0.26642 -0.26642 -0.12417 -0.33527 -0.12417
|
|
43 6D+2 0.12508 -0.25017 0.07311 -0.07311 0.00000
|
|
44 6D-2 -0.26642 0.00000 -0.12417 -0.12417 -0.33527
|
|
45 3 H 1S 0.00000 0.00000 0.37966 0.37966 -0.37966
|
|
46 2S 0.00000 0.00000 2.68757 2.68757 -2.68757
|
|
47 3S 0.00000 0.00000 0.49161 0.49161 -0.49161
|
|
48 4PX 0.18548 0.18548 -0.06443 -0.14280 0.06443
|
|
49 4PY 0.00000 -0.18548 -0.14280 -0.06443 0.06443
|
|
50 4PZ 0.18548 0.00000 0.06443 0.06443 -0.14280
|
|
51 5PX -0.13665 -0.13665 0.82903 1.04775 -0.82903
|
|
52 5PY 0.00000 0.13665 1.04775 0.82903 -0.82903
|
|
53 5PZ -0.13665 0.00000 -0.82903 -0.82903 1.04775
|
|
54 6D 0 0.21665 0.00000 -0.04221 -0.04221 -0.08442
|
|
55 6D+1 0.00000 -0.26642 -0.33527 -0.12417 0.12417
|
|
56 6D-1 0.26642 0.26642 -0.12417 -0.33527 0.12417
|
|
57 6D+2 -0.12508 -0.25017 -0.07311 0.07311 0.00000
|
|
58 6D-2 0.26642 0.00000 0.12417 0.12417 -0.33527
|
|
59 4 H 1S 0.00000 0.00000 0.37966 -0.37966 0.37966
|
|
60 2S 0.00000 0.00000 2.68757 -2.68757 2.68757
|
|
61 3S 0.00000 0.00000 0.49161 -0.49161 0.49161
|
|
62 4PX -0.18548 0.18548 0.06443 -0.14280 0.06443
|
|
63 4PY 0.00000 0.18548 -0.14280 0.06443 -0.06443
|
|
64 4PZ -0.18548 0.00000 -0.06443 0.06443 -0.14280
|
|
65 5PX 0.13665 -0.13665 -0.82903 1.04775 -0.82903
|
|
66 5PY 0.00000 -0.13665 1.04775 -0.82903 0.82903
|
|
67 5PZ 0.13665 0.00000 0.82903 -0.82903 1.04775
|
|
68 6D 0 0.21665 0.00000 -0.04221 0.04221 0.08442
|
|
69 6D+1 0.00000 0.26642 -0.33527 0.12417 -0.12417
|
|
70 6D-1 -0.26642 0.26642 0.12417 -0.33527 0.12417
|
|
71 6D+2 -0.12508 0.25017 -0.07311 -0.07311 0.00000
|
|
72 6D-2 -0.26642 0.00000 -0.12417 0.12417 -0.33527
|
|
73 5 H 1S 0.00000 0.00000 -0.37966 0.37966 0.37966
|
|
74 2S 0.00000 0.00000 -2.68757 2.68757 2.68757
|
|
75 3S 0.00000 0.00000 -0.49161 0.49161 0.49161
|
|
76 4PX -0.18548 -0.18548 0.06443 -0.14280 -0.06443
|
|
77 4PY 0.00000 -0.18548 -0.14280 0.06443 0.06443
|
|
78 4PZ 0.18548 0.00000 0.06443 -0.06443 -0.14280
|
|
79 5PX 0.13665 0.13665 -0.82903 1.04775 0.82903
|
|
80 5PY 0.00000 0.13665 1.04775 -0.82903 -0.82903
|
|
81 5PZ -0.13665 0.00000 -0.82903 0.82903 1.04775
|
|
82 6D 0 -0.21665 0.00000 0.04221 -0.04221 0.08442
|
|
83 6D+1 0.00000 -0.26642 -0.33527 0.12417 0.12417
|
|
84 6D-1 -0.26642 -0.26642 0.12417 -0.33527 -0.12417
|
|
85 6D+2 0.12508 0.25017 0.07311 0.07311 0.00000
|
|
86 6D-2 0.26642 0.00000 0.12417 -0.12417 -0.33527
|
|
56 57 58 59 60
|
|
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.79872 3.79872 3.87265 4.09538 4.09538
|
|
1 1 C 1S 0.00000 0.00000 -0.05017 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.46725 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.51350 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.23337 0.00000 0.00000
|
|
5 5PX 0.00000 0.00000 0.00000 0.09556 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.09556
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.02358 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.02358
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 1.00746 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 1.00746
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.04632 -0.60041 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.08993
|
|
16 8D-1 0.00000 0.00000 0.00000 -0.08993 0.00000
|
|
17 8D+2 -0.60041 -0.04632 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 -0.10924 1.41605 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.03539
|
|
21 9D-1 0.00000 0.00000 0.00000 0.03539 0.00000
|
|
22 9D+2 1.41605 0.10924 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 -0.26323 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.26323
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.76702 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.33983 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.33983
|
|
31 2 H 1S 0.00000 0.00000 -0.49973 0.09774 0.09774
|
|
32 2S 0.00000 0.00000 0.23196 -0.15769 -0.15769
|
|
33 3S 0.00000 0.00000 -0.16763 -0.31003 -0.31003
|
|
34 4PX -0.06940 0.03324 -0.12500 0.39901 -0.26487
|
|
35 4PY 0.06349 0.04349 -0.12500 -0.26487 0.39901
|
|
36 4PZ 0.00592 -0.07672 -0.12500 -0.26487 -0.26487
|
|
37 5PX -0.29722 0.14233 0.17230 -0.42409 0.21003
|
|
38 5PY 0.27187 0.18623 0.17230 0.21003 -0.42409
|
|
39 5PZ 0.02535 -0.32856 0.17230 0.21003 0.21003
|
|
40 6D 0 0.02402 -0.31140 0.00000 0.04757 0.04757
|
|
41 6D+1 0.24748 0.16952 -0.18848 0.09567 -0.24871
|
|
42 6D-1 -0.27055 0.12956 -0.18848 -0.24871 0.09567
|
|
43 6D+2 -0.31140 -0.02402 0.00000 -0.08239 0.08239
|
|
44 6D-2 0.02307 -0.29908 -0.18848 0.09567 0.09567
|
|
45 3 H 1S 0.00000 0.00000 -0.49973 -0.09774 -0.09774
|
|
46 2S 0.00000 0.00000 0.23196 0.15769 0.15769
|
|
47 3S 0.00000 0.00000 -0.16763 0.31003 0.31003
|
|
48 4PX 0.06940 -0.03324 0.12500 0.39901 -0.26487
|
|
49 4PY -0.06349 -0.04349 0.12500 -0.26487 0.39901
|
|
50 4PZ 0.00592 -0.07672 -0.12500 0.26487 0.26487
|
|
51 5PX 0.29722 -0.14233 -0.17230 -0.42409 0.21003
|
|
52 5PY -0.27187 -0.18623 -0.17230 0.21003 -0.42409
|
|
53 5PZ 0.02535 -0.32856 0.17230 -0.21003 -0.21003
|
|
54 6D 0 0.02402 -0.31140 0.00000 -0.04757 -0.04757
|
|
55 6D+1 -0.24748 -0.16952 0.18848 0.09567 -0.24871
|
|
56 6D-1 0.27055 -0.12956 0.18848 -0.24871 0.09567
|
|
57 6D+2 -0.31140 -0.02402 0.00000 0.08239 -0.08239
|
|
58 6D-2 0.02307 -0.29908 -0.18848 -0.09567 -0.09567
|
|
59 4 H 1S 0.00000 0.00000 -0.49973 0.09774 -0.09774
|
|
60 2S 0.00000 0.00000 0.23196 -0.15769 0.15769
|
|
61 3S 0.00000 0.00000 -0.16763 -0.31003 0.31003
|
|
62 4PX -0.06940 0.03324 -0.12500 0.39901 0.26487
|
|
63 4PY -0.06349 -0.04349 0.12500 0.26487 0.39901
|
|
64 4PZ -0.00592 0.07672 0.12500 0.26487 -0.26487
|
|
65 5PX -0.29722 0.14233 0.17230 -0.42409 -0.21003
|
|
66 5PY -0.27187 -0.18623 -0.17230 -0.21003 -0.42409
|
|
67 5PZ -0.02535 0.32856 -0.17230 -0.21003 0.21003
|
|
68 6D 0 0.02402 -0.31140 0.00000 0.04757 -0.04757
|
|
69 6D+1 -0.24748 -0.16952 0.18848 -0.09567 -0.24871
|
|
70 6D-1 -0.27055 0.12956 -0.18848 -0.24871 -0.09567
|
|
71 6D+2 -0.31140 -0.02402 0.00000 -0.08239 -0.08239
|
|
72 6D-2 -0.02307 0.29908 0.18848 -0.09567 0.09567
|
|
73 5 H 1S 0.00000 0.00000 -0.49973 -0.09774 0.09774
|
|
74 2S 0.00000 0.00000 0.23196 0.15769 -0.15769
|
|
75 3S 0.00000 0.00000 -0.16763 0.31003 -0.31003
|
|
76 4PX 0.06940 -0.03324 0.12500 0.39901 0.26487
|
|
77 4PY 0.06349 0.04349 -0.12500 0.26487 0.39901
|
|
78 4PZ -0.00592 0.07672 0.12500 -0.26487 0.26487
|
|
79 5PX 0.29722 -0.14233 -0.17230 -0.42409 -0.21003
|
|
80 5PY 0.27187 0.18623 0.17230 -0.21003 -0.42409
|
|
81 5PZ -0.02535 0.32856 -0.17230 0.21003 -0.21003
|
|
82 6D 0 0.02402 -0.31140 0.00000 -0.04757 0.04757
|
|
83 6D+1 0.24748 0.16952 -0.18848 -0.09567 -0.24871
|
|
84 6D-1 0.27055 -0.12956 0.18848 -0.24871 -0.09567
|
|
85 6D+2 -0.31140 -0.02402 0.00000 0.08239 0.08239
|
|
86 6D-2 -0.02307 0.29908 0.18848 0.09567 -0.09567
|
|
61 62 63 64 65
|
|
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 4.09538 4.12227 4.12227 4.38169 4.38169
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PZ 0.09556 0.00000 0.00000 0.00000 0.00000
|
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6PZ 0.02358 0.00000 0.00000 0.00000 0.00000
|
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 1.00746 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 -0.09783 -0.34080 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 -0.34080 0.09783 0.00000 0.00000
|
|
18 8D-2 -0.08993 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.41013 1.42877 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 1.42877 -0.41013 0.00000 0.00000
|
|
23 9D-2 0.03539 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.42986 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.22746
|
|
26 10F-1 0.00000 0.00000 0.00000 0.22746 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.17619
|
|
30 10F-3 0.00000 0.00000 0.00000 -0.17619 0.00000
|
|
31 2 H 1S 0.09774 0.00000 0.00000 0.00000 0.00000
|
|
32 2S -0.15769 0.00000 0.00000 0.00000 0.00000
|
|
33 3S -0.31003 0.00000 0.00000 0.00000 0.00000
|
|
34 4PX -0.26487 0.32637 -0.33816 -0.27855 0.00000
|
|
35 4PY -0.26487 -0.45604 -0.11357 0.00000 -0.27855
|
|
36 4PZ 0.39901 0.12967 0.45172 0.27855 0.27855
|
|
37 5PX 0.21003 -0.49180 0.50956 0.36436 0.00000
|
|
38 5PY 0.21003 0.68720 0.17113 0.00000 0.36436
|
|
39 5PZ -0.42409 -0.19539 -0.68070 -0.36436 -0.36436
|
|
40 6D 0 -0.09514 0.05148 0.17933 0.32240 0.32240
|
|
41 6D+1 0.09567 0.17091 0.04256 0.00000 0.27444
|
|
42 6D-1 0.09567 -0.12231 0.12673 0.27444 0.00000
|
|
43 6D+2 0.00000 0.17933 -0.05148 -0.18614 0.18614
|
|
44 6D-2 -0.24871 -0.04860 -0.16929 -0.27444 -0.27444
|
|
45 3 H 1S 0.09774 0.00000 0.00000 0.00000 0.00000
|
|
46 2S -0.15769 0.00000 0.00000 0.00000 0.00000
|
|
47 3S -0.31003 0.00000 0.00000 0.00000 0.00000
|
|
48 4PX 0.26487 -0.32637 0.33816 -0.27855 0.00000
|
|
49 4PY 0.26487 0.45604 0.11357 0.00000 -0.27855
|
|
50 4PZ 0.39901 0.12967 0.45172 -0.27855 -0.27855
|
|
51 5PX -0.21003 0.49180 -0.50956 0.36436 0.00000
|
|
52 5PY -0.21003 -0.68720 -0.17113 0.00000 0.36436
|
|
53 5PZ -0.42409 -0.19539 -0.68070 0.36436 0.36436
|
|
54 6D 0 -0.09514 0.05148 0.17933 -0.32240 -0.32240
|
|
55 6D+1 -0.09567 -0.17091 -0.04256 0.00000 0.27444
|
|
56 6D-1 -0.09567 0.12231 -0.12673 0.27444 0.00000
|
|
57 6D+2 0.00000 0.17933 -0.05148 0.18614 -0.18614
|
|
58 6D-2 -0.24871 -0.04860 -0.16929 0.27444 0.27444
|
|
59 4 H 1S -0.09774 0.00000 0.00000 0.00000 0.00000
|
|
60 2S 0.15769 0.00000 0.00000 0.00000 0.00000
|
|
61 3S 0.31003 0.00000 0.00000 0.00000 0.00000
|
|
62 4PX 0.26487 0.32637 -0.33816 0.27855 0.00000
|
|
63 4PY -0.26487 0.45604 0.11357 0.00000 0.27855
|
|
64 4PZ 0.39901 -0.12967 -0.45172 0.27855 -0.27855
|
|
65 5PX -0.21003 -0.49180 0.50956 -0.36436 0.00000
|
|
66 5PY 0.21003 -0.68720 -0.17113 0.00000 -0.36436
|
|
67 5PZ -0.42409 0.19539 0.68070 -0.36436 0.36436
|
|
68 6D 0 0.09514 0.05148 0.17933 -0.32240 0.32240
|
|
69 6D+1 0.09567 -0.17091 -0.04256 0.00000 -0.27444
|
|
70 6D-1 -0.09567 -0.12231 0.12673 -0.27444 0.00000
|
|
71 6D+2 0.00000 0.17933 -0.05148 0.18614 0.18614
|
|
72 6D-2 -0.24871 0.04860 0.16929 -0.27444 0.27444
|
|
73 5 H 1S -0.09774 0.00000 0.00000 0.00000 0.00000
|
|
74 2S 0.15769 0.00000 0.00000 0.00000 0.00000
|
|
75 3S 0.31003 0.00000 0.00000 0.00000 0.00000
|
|
76 4PX -0.26487 -0.32637 0.33816 0.27855 0.00000
|
|
77 4PY 0.26487 -0.45604 -0.11357 0.00000 0.27855
|
|
78 4PZ 0.39901 -0.12967 -0.45172 -0.27855 0.27855
|
|
79 5PX 0.21003 0.49180 -0.50956 -0.36436 0.00000
|
|
80 5PY -0.21003 0.68720 0.17113 0.00000 -0.36436
|
|
81 5PZ -0.42409 0.19539 0.68070 0.36436 -0.36436
|
|
82 6D 0 0.09514 0.05148 0.17933 0.32240 -0.32240
|
|
83 6D+1 -0.09567 0.17091 0.04256 0.00000 -0.27444
|
|
84 6D-1 0.09567 0.12231 -0.12673 -0.27444 0.00000
|
|
85 6D+2 0.00000 0.17933 -0.05148 -0.18614 -0.18614
|
|
86 6D-2 -0.24871 0.04860 0.16929 0.27444 -0.27444
|
|
66 67 68 69 70
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 4.38169 4.52933 4.52933 4.52933 4.82755
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.41567
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06839
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.76453
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.11978
|
|
5 5PX 0.00000 0.20897 0.00000 0.00000 0.00000
|
|
6 5PY 0.00000 0.00000 0.20897 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.20897 0.00000
|
|
8 6PX 0.00000 0.63078 0.00000 0.00000 0.00000
|
|
9 6PY 0.00000 0.00000 0.63078 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.63078 0.00000
|
|
11 7PX 0.00000 0.46000 0.00000 0.00000 0.00000
|
|
12 7PY 0.00000 0.00000 0.46000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.46000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 -0.08923 0.00000 0.00000
|
|
16 8D-1 0.00000 -0.08923 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 -0.08923 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 -0.56976 0.00000 0.00000
|
|
21 9D-1 0.00000 -0.56976 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 -0.56976 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 -0.46796 0.00000
|
|
25 10F+1 0.00000 0.28657 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.28657 0.00000 0.00000
|
|
27 10F+2 0.28772 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.84733
|
|
29 10F+3 0.00000 -0.36995 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.36995 0.00000 0.00000
|
|
31 2 H 1S 0.00000 -0.00577 -0.00577 -0.00577 0.43656
|
|
32 2S 0.00000 -0.09859 -0.09859 -0.09859 -0.21341
|
|
33 3S 0.00000 -0.22065 -0.22065 -0.22065 -0.20851
|
|
34 4PX 0.27855 0.20588 -0.16510 -0.16510 -0.42602
|
|
35 4PY -0.27855 -0.16510 0.20588 -0.16510 -0.42602
|
|
36 4PZ 0.00000 -0.16510 -0.16510 0.20588 -0.42602
|
|
37 5PX -0.36436 -0.24147 0.31000 0.31000 0.21405
|
|
38 5PY 0.36436 0.31000 -0.24147 0.31000 0.21405
|
|
39 5PZ 0.00000 0.31000 0.31000 -0.24147 0.21405
|
|
40 6D 0 0.00000 -0.23467 -0.23467 0.46935 0.00000
|
|
41 6D+1 0.27444 -0.18553 0.06952 -0.18553 0.15592
|
|
42 6D-1 -0.27444 0.06952 -0.18553 -0.18553 0.15592
|
|
43 6D+2 0.37227 0.40647 -0.40647 0.00000 0.00000
|
|
44 6D-2 0.00000 -0.18553 -0.18553 0.06952 0.15592
|
|
45 3 H 1S 0.00000 0.00577 0.00577 -0.00577 0.43656
|
|
46 2S 0.00000 0.09859 0.09859 -0.09859 -0.21341
|
|
47 3S 0.00000 0.22065 0.22065 -0.22065 -0.20851
|
|
48 4PX -0.27855 0.20588 -0.16510 0.16510 0.42602
|
|
49 4PY 0.27855 -0.16510 0.20588 0.16510 0.42602
|
|
50 4PZ 0.00000 0.16510 0.16510 0.20588 -0.42602
|
|
51 5PX 0.36436 -0.24147 0.31000 -0.31000 -0.21405
|
|
52 5PY -0.36436 0.31000 -0.24147 -0.31000 -0.21405
|
|
53 5PZ 0.00000 -0.31000 -0.31000 -0.24147 0.21405
|
|
54 6D 0 0.00000 0.23467 0.23467 0.46935 0.00000
|
|
55 6D+1 -0.27444 -0.18553 0.06952 0.18553 -0.15592
|
|
56 6D-1 0.27444 0.06952 -0.18553 0.18553 -0.15592
|
|
57 6D+2 0.37227 -0.40647 0.40647 0.00000 0.00000
|
|
58 6D-2 0.00000 0.18553 0.18553 0.06952 0.15592
|
|
59 4 H 1S 0.00000 -0.00577 0.00577 0.00577 0.43656
|
|
60 2S 0.00000 -0.09859 0.09859 0.09859 -0.21341
|
|
61 3S 0.00000 -0.22065 0.22065 0.22065 -0.20851
|
|
62 4PX -0.27855 0.20588 0.16510 0.16510 -0.42602
|
|
63 4PY -0.27855 0.16510 0.20588 -0.16510 0.42602
|
|
64 4PZ 0.00000 0.16510 -0.16510 0.20588 0.42602
|
|
65 5PX 0.36436 -0.24147 -0.31000 -0.31000 0.21405
|
|
66 5PY 0.36436 -0.31000 -0.24147 0.31000 -0.21405
|
|
67 5PZ 0.00000 -0.31000 0.31000 -0.24147 -0.21405
|
|
68 6D 0 0.00000 -0.23467 0.23467 -0.46935 0.00000
|
|
69 6D+1 0.27444 0.18553 0.06952 -0.18553 -0.15592
|
|
70 6D-1 0.27444 0.06952 0.18553 0.18553 0.15592
|
|
71 6D+2 -0.37227 0.40647 0.40647 0.00000 0.00000
|
|
72 6D-2 0.00000 0.18553 -0.18553 0.06952 -0.15592
|
|
73 5 H 1S 0.00000 0.00577 -0.00577 0.00577 0.43656
|
|
74 2S 0.00000 0.09859 -0.09859 0.09859 -0.21341
|
|
75 3S 0.00000 0.22065 -0.22065 0.22065 -0.20851
|
|
76 4PX 0.27855 0.20588 0.16510 -0.16510 0.42602
|
|
77 4PY 0.27855 0.16510 0.20588 0.16510 -0.42602
|
|
78 4PZ 0.00000 -0.16510 0.16510 0.20588 0.42602
|
|
79 5PX -0.36436 -0.24147 -0.31000 0.31000 -0.21405
|
|
80 5PY -0.36436 -0.31000 -0.24147 -0.31000 0.21405
|
|
81 5PZ 0.00000 0.31000 -0.31000 -0.24147 -0.21405
|
|
82 6D 0 0.00000 0.23467 -0.23467 -0.46935 0.00000
|
|
83 6D+1 -0.27444 0.18553 0.06952 0.18553 0.15592
|
|
84 6D-1 -0.27444 0.06952 0.18553 -0.18553 -0.15592
|
|
85 6D+2 -0.37227 -0.40647 -0.40647 0.00000 0.00000
|
|
86 6D-2 0.00000 -0.18553 0.18553 0.06952 -0.15592
|
|
71 72 73 74 75
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.04896 5.04896 5.04896 5.48157 5.48157
|
|
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 -0.75113 0.00000 0.00000 0.00000
|
|
6 5PY -0.75113 0.00000 0.00000 0.31227 0.00000
|
|
7 5PZ 0.00000 0.00000 -0.75113 0.00000 0.31227
|
|
8 6PX 0.00000 2.50618 0.00000 0.00000 0.00000
|
|
9 6PY 2.50618 0.00000 0.00000 3.70976 0.00000
|
|
10 6PZ 0.00000 0.00000 2.50618 0.00000 3.70976
|
|
11 7PX 0.00000 0.42778 0.00000 0.00000 0.00000
|
|
12 7PY 0.42778 0.00000 0.00000 0.60665 0.00000
|
|
13 7PZ 0.00000 0.00000 0.42778 0.00000 0.60665
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 -0.30823 0.00000 0.00000 0.23983 0.00000
|
|
16 8D-1 0.00000 -0.30823 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 -0.30823 0.00000 0.23983
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.49281 0.00000 0.00000 0.18227 0.00000
|
|
21 9D-1 0.00000 0.49281 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 0.49281 0.00000 0.18227
|
|
24 10F 0 0.00000 0.00000 0.14270 0.00000 0.85352
|
|
25 10F+1 0.00000 -0.08739 0.00000 0.00000 0.00000
|
|
26 10F-1 -0.08739 0.00000 0.00000 -0.52267 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.11281 0.00000 0.00000 0.00000
|
|
30 10F-3 -0.11281 0.00000 0.00000 -0.67477 0.00000
|
|
31 2 H 1S -0.21138 -0.21138 -0.21138 0.47681 0.47681
|
|
32 2S -0.70870 -0.70870 -0.70870 -2.20541 -2.20541
|
|
33 3S 0.05519 0.05519 0.05519 -0.18599 -0.18599
|
|
34 4PX 0.20035 0.19720 0.20035 0.08436 0.08436
|
|
35 4PY 0.19720 0.20035 0.20035 -0.24234 0.08436
|
|
36 4PZ 0.20035 0.20035 0.19720 0.08436 -0.24234
|
|
37 5PX 0.13905 -0.41811 0.13905 0.93194 0.93194
|
|
38 5PY -0.41811 0.13905 0.13905 0.57280 0.93194
|
|
39 5PZ 0.13905 0.13905 -0.41811 0.93194 0.57280
|
|
40 6D 0 -0.18667 -0.18667 0.37333 -0.13353 0.26706
|
|
41 6D+1 -0.15796 0.33067 0.33067 -0.60257 -0.20562
|
|
42 6D-1 0.33067 -0.15796 0.33067 -0.20562 -0.20562
|
|
43 6D+2 -0.32332 0.32332 0.00000 -0.23128 0.00000
|
|
44 6D-2 0.33067 0.33067 -0.15796 -0.20562 -0.60257
|
|
45 3 H 1S 0.21138 0.21138 -0.21138 -0.47681 0.47681
|
|
46 2S 0.70870 0.70870 -0.70870 2.20541 -2.20541
|
|
47 3S -0.05519 -0.05519 0.05519 0.18599 -0.18599
|
|
48 4PX 0.20035 0.19720 -0.20035 0.08436 -0.08436
|
|
49 4PY 0.19720 0.20035 -0.20035 -0.24234 -0.08436
|
|
50 4PZ -0.20035 -0.20035 0.19720 -0.08436 -0.24234
|
|
51 5PX 0.13905 -0.41811 -0.13905 0.93194 -0.93194
|
|
52 5PY -0.41811 0.13905 -0.13905 0.57280 -0.93194
|
|
53 5PZ -0.13905 -0.13905 -0.41811 -0.93194 0.57280
|
|
54 6D 0 0.18667 0.18667 0.37333 0.13353 0.26706
|
|
55 6D+1 -0.15796 0.33067 -0.33067 -0.60257 0.20562
|
|
56 6D-1 0.33067 -0.15796 -0.33067 -0.20562 0.20562
|
|
57 6D+2 0.32332 -0.32332 0.00000 0.23128 0.00000
|
|
58 6D-2 -0.33067 -0.33067 -0.15796 0.20562 -0.60257
|
|
59 4 H 1S 0.21138 -0.21138 0.21138 -0.47681 -0.47681
|
|
60 2S 0.70870 -0.70870 0.70870 2.20541 2.20541
|
|
61 3S -0.05519 0.05519 -0.05519 0.18599 0.18599
|
|
62 4PX -0.20035 0.19720 -0.20035 -0.08436 -0.08436
|
|
63 4PY 0.19720 -0.20035 0.20035 -0.24234 0.08436
|
|
64 4PZ 0.20035 -0.20035 0.19720 0.08436 -0.24234
|
|
65 5PX -0.13905 -0.41811 -0.13905 -0.93194 -0.93194
|
|
66 5PY -0.41811 -0.13905 0.13905 0.57280 0.93194
|
|
67 5PZ 0.13905 -0.13905 -0.41811 0.93194 0.57280
|
|
68 6D 0 0.18667 -0.18667 -0.37333 0.13353 -0.26706
|
|
69 6D+1 -0.15796 -0.33067 0.33067 -0.60257 -0.20562
|
|
70 6D-1 -0.33067 -0.15796 -0.33067 0.20562 0.20562
|
|
71 6D+2 0.32332 0.32332 0.00000 0.23128 0.00000
|
|
72 6D-2 0.33067 -0.33067 -0.15796 -0.20562 -0.60257
|
|
73 5 H 1S -0.21138 0.21138 0.21138 0.47681 -0.47681
|
|
74 2S -0.70870 0.70870 0.70870 -2.20541 2.20541
|
|
75 3S 0.05519 -0.05519 -0.05519 -0.18599 0.18599
|
|
76 4PX -0.20035 0.19720 0.20035 -0.08436 0.08436
|
|
77 4PY 0.19720 -0.20035 -0.20035 -0.24234 -0.08436
|
|
78 4PZ -0.20035 0.20035 0.19720 -0.08436 -0.24234
|
|
79 5PX -0.13905 -0.41811 0.13905 -0.93194 0.93194
|
|
80 5PY -0.41811 -0.13905 -0.13905 0.57280 -0.93194
|
|
81 5PZ -0.13905 0.13905 -0.41811 -0.93194 0.57280
|
|
82 6D 0 -0.18667 0.18667 -0.37333 -0.13353 -0.26706
|
|
83 6D+1 -0.15796 -0.33067 -0.33067 -0.60257 0.20562
|
|
84 6D-1 -0.33067 -0.15796 0.33067 0.20562 -0.20562
|
|
85 6D+2 -0.32332 -0.32332 0.00000 -0.23128 0.00000
|
|
86 6D-2 -0.33067 0.33067 -0.15796 0.20562 -0.60257
|
|
76 77 78 79 80
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (A1)--V
|
|
Eigenvalues -- 5.48157 5.50278 5.50278 5.50278 5.55845
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01045
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 1.77254
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.47140
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 2.47164
|
|
5 5PX 0.31227 0.00000 0.00000 0.00000 0.00000
|
|
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 3.70976 0.00000 0.00000 0.00000 0.00000
|
|
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 0.60665 0.00000 0.00000 0.00000 0.00000
|
|
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 0.23983 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 0.18227 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 -0.52267 0.00000 1.35649 0.00000 0.00000
|
|
26 10F-1 0.00000 1.35649 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 1.71584 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.89471
|
|
29 10F+3 0.67477 0.00000 1.05073 0.00000 0.00000
|
|
30 10F-3 0.00000 -1.05073 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.47681 0.00000 0.00000 0.00000 0.65434
|
|
32 2S -2.20541 0.00000 0.00000 0.00000 -1.39886
|
|
33 3S -0.18599 0.00000 0.00000 0.00000 -0.30362
|
|
34 4PX -0.24234 0.37163 0.00000 -0.37163 -0.15650
|
|
35 4PY 0.08436 0.00000 0.37163 0.37163 -0.15650
|
|
36 4PZ 0.08436 -0.37163 -0.37163 0.00000 -0.15650
|
|
37 5PX 0.57280 0.16603 0.00000 -0.16603 0.54728
|
|
38 5PY 0.93194 0.00000 0.16603 0.16603 0.54728
|
|
39 5PZ 0.93194 -0.16603 -0.16603 0.00000 0.54728
|
|
40 6D 0 -0.13353 0.56008 0.56008 0.00000 0.00000
|
|
41 6D+1 -0.20562 0.00000 0.13374 0.13374 -0.32193
|
|
42 6D-1 -0.60257 0.13374 0.00000 -0.13374 -0.32193
|
|
43 6D+2 0.23128 -0.32336 0.32336 0.64673 0.00000
|
|
44 6D-2 -0.20562 -0.13374 -0.13374 0.00000 -0.32193
|
|
45 3 H 1S -0.47681 0.00000 0.00000 0.00000 0.65434
|
|
46 2S 2.20541 0.00000 0.00000 0.00000 -1.39886
|
|
47 3S 0.18599 0.00000 0.00000 0.00000 -0.30362
|
|
48 4PX -0.24234 0.37163 0.00000 0.37163 0.15650
|
|
49 4PY 0.08436 0.00000 0.37163 -0.37163 0.15650
|
|
50 4PZ -0.08436 0.37163 0.37163 0.00000 -0.15650
|
|
51 5PX 0.57280 0.16603 0.00000 0.16603 -0.54728
|
|
52 5PY 0.93194 0.00000 0.16603 -0.16603 -0.54728
|
|
53 5PZ -0.93194 0.16603 0.16603 0.00000 0.54728
|
|
54 6D 0 0.13353 -0.56008 -0.56008 0.00000 0.00000
|
|
55 6D+1 -0.20562 0.00000 0.13374 -0.13374 0.32193
|
|
56 6D-1 -0.60257 0.13374 0.00000 0.13374 0.32193
|
|
57 6D+2 -0.23128 0.32336 -0.32336 0.64673 0.00000
|
|
58 6D-2 0.20562 0.13374 0.13374 0.00000 -0.32193
|
|
59 4 H 1S 0.47681 0.00000 0.00000 0.00000 0.65434
|
|
60 2S -2.20541 0.00000 0.00000 0.00000 -1.39886
|
|
61 3S -0.18599 0.00000 0.00000 0.00000 -0.30362
|
|
62 4PX -0.24234 -0.37163 0.00000 0.37163 -0.15650
|
|
63 4PY -0.08436 0.00000 -0.37163 0.37163 0.15650
|
|
64 4PZ -0.08436 -0.37163 0.37163 0.00000 0.15650
|
|
65 5PX 0.57280 -0.16603 0.00000 0.16603 0.54728
|
|
66 5PY -0.93194 0.00000 -0.16603 0.16603 -0.54728
|
|
67 5PZ -0.93194 -0.16603 0.16603 0.00000 -0.54728
|
|
68 6D 0 -0.13353 -0.56008 0.56008 0.00000 0.00000
|
|
69 6D+1 0.20562 0.00000 -0.13374 0.13374 0.32193
|
|
70 6D-1 -0.60257 -0.13374 0.00000 0.13374 -0.32193
|
|
71 6D+2 0.23128 0.32336 0.32336 -0.64673 0.00000
|
|
72 6D-2 0.20562 -0.13374 0.13374 0.00000 0.32193
|
|
73 5 H 1S -0.47681 0.00000 0.00000 0.00000 0.65434
|
|
74 2S 2.20541 0.00000 0.00000 0.00000 -1.39886
|
|
75 3S 0.18599 0.00000 0.00000 0.00000 -0.30362
|
|
76 4PX -0.24234 -0.37163 0.00000 -0.37163 0.15650
|
|
77 4PY -0.08436 0.00000 -0.37163 -0.37163 -0.15650
|
|
78 4PZ 0.08436 0.37163 -0.37163 0.00000 0.15650
|
|
79 5PX 0.57280 -0.16603 0.00000 -0.16603 -0.54728
|
|
80 5PY -0.93194 0.00000 -0.16603 -0.16603 0.54728
|
|
81 5PZ 0.93194 0.16603 -0.16603 0.00000 -0.54728
|
|
82 6D 0 0.13353 0.56008 -0.56008 0.00000 0.00000
|
|
83 6D+1 0.20562 0.00000 -0.13374 -0.13374 -0.32193
|
|
84 6D-1 -0.60257 -0.13374 0.00000 -0.13374 0.32193
|
|
85 6D+2 -0.23128 -0.32336 -0.32336 -0.64673 0.00000
|
|
86 6D-2 -0.20562 0.13374 -0.13374 0.00000 0.32193
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.62904 5.62904 6.20876 6.20876 6.20876
|
|
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 0.00000 0.00000 0.03399 0.00000
|
|
6 5PY 0.00000 0.00000 0.03399 0.00000 0.00000
|
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.03399
|
|
8 6PX 0.00000 0.00000 0.00000 4.79706 0.00000
|
|
9 6PY 0.00000 0.00000 4.79706 0.00000 0.00000
|
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 4.79706
|
|
11 7PX 0.00000 0.00000 0.00000 0.79000 0.00000
|
|
12 7PY 0.00000 0.00000 0.79000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.79000
|
|
14 8D 0 0.57443 0.61552 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 1.60083 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 1.60083 0.00000
|
|
17 8D+2 0.61552 -0.57443 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.60083
|
|
19 9D 0 1.37923 1.47789 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 1.92109 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 1.92109 0.00000
|
|
22 9D+2 1.47789 -1.37923 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.92109
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.90518
|
|
25 10F+1 0.00000 0.00000 0.00000 0.55431 0.00000
|
|
26 10F-1 0.00000 0.00000 0.55431 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 -0.71561 0.00000
|
|
30 10F-3 0.00000 0.00000 0.71561 0.00000 0.00000
|
|
31 2 H 1S 0.00000 0.00000 -0.28312 -0.28312 -0.28312
|
|
32 2S 0.00000 0.00000 -3.04521 -3.04521 -3.04521
|
|
33 3S 0.00000 0.00000 -0.09002 -0.09002 -0.09002
|
|
34 4PX -0.03868 0.12669 0.37014 0.52506 0.37014
|
|
35 4PY 0.12906 -0.02985 0.52506 0.37014 0.37014
|
|
36 4PZ -0.09038 -0.09684 0.37014 0.37014 0.52506
|
|
37 5PX -0.20713 0.67843 0.76406 0.80852 0.76406
|
|
38 5PY 0.69110 -0.15984 0.80852 0.76406 0.76406
|
|
39 5PZ -0.48397 -0.51859 0.76406 0.76406 0.80852
|
|
40 6D 0 0.32203 0.34506 0.06599 0.06599 -0.13198
|
|
41 6D+1 0.47974 -0.11095 -0.22773 -0.39047 -0.39047
|
|
42 6D-1 -0.14378 0.47094 -0.39047 -0.22773 -0.39047
|
|
43 6D+2 0.34506 -0.32203 0.11430 -0.11430 0.00000
|
|
44 6D-2 -0.33596 -0.35999 -0.39047 -0.39047 -0.22773
|
|
45 3 H 1S 0.00000 0.00000 0.28312 0.28312 -0.28312
|
|
46 2S 0.00000 0.00000 3.04521 3.04521 -3.04521
|
|
47 3S 0.00000 0.00000 0.09002 0.09002 -0.09002
|
|
48 4PX 0.03868 -0.12669 0.37014 0.52506 -0.37014
|
|
49 4PY -0.12906 0.02985 0.52506 0.37014 -0.37014
|
|
50 4PZ -0.09038 -0.09684 -0.37014 -0.37014 0.52506
|
|
51 5PX 0.20713 -0.67843 0.76406 0.80852 -0.76406
|
|
52 5PY -0.69110 0.15984 0.80852 0.76406 -0.76406
|
|
53 5PZ -0.48397 -0.51859 -0.76406 -0.76406 0.80852
|
|
54 6D 0 0.32203 0.34506 -0.06599 -0.06599 -0.13198
|
|
55 6D+1 -0.47974 0.11095 -0.22773 -0.39047 0.39047
|
|
56 6D-1 0.14378 -0.47094 -0.39047 -0.22773 0.39047
|
|
57 6D+2 0.34506 -0.32203 -0.11430 0.11430 0.00000
|
|
58 6D-2 -0.33596 -0.35999 0.39047 0.39047 -0.22773
|
|
59 4 H 1S 0.00000 0.00000 0.28312 -0.28312 0.28312
|
|
60 2S 0.00000 0.00000 3.04521 -3.04521 3.04521
|
|
61 3S 0.00000 0.00000 0.09002 -0.09002 0.09002
|
|
62 4PX -0.03868 0.12669 -0.37014 0.52506 -0.37014
|
|
63 4PY -0.12906 0.02985 0.52506 -0.37014 0.37014
|
|
64 4PZ 0.09038 0.09684 0.37014 -0.37014 0.52506
|
|
65 5PX -0.20713 0.67843 -0.76406 0.80852 -0.76406
|
|
66 5PY -0.69110 0.15984 0.80852 -0.76406 0.76406
|
|
67 5PZ 0.48397 0.51859 0.76406 -0.76406 0.80852
|
|
68 6D 0 0.32203 0.34506 -0.06599 0.06599 0.13198
|
|
69 6D+1 -0.47974 0.11095 -0.22773 0.39047 -0.39047
|
|
70 6D-1 -0.14378 0.47094 0.39047 -0.22773 0.39047
|
|
71 6D+2 0.34506 -0.32203 -0.11430 -0.11430 0.00000
|
|
72 6D-2 0.33596 0.35999 -0.39047 0.39047 -0.22773
|
|
73 5 H 1S 0.00000 0.00000 -0.28312 0.28312 0.28312
|
|
74 2S 0.00000 0.00000 -3.04521 3.04521 3.04521
|
|
75 3S 0.00000 0.00000 -0.09002 0.09002 0.09002
|
|
76 4PX 0.03868 -0.12669 -0.37014 0.52506 0.37014
|
|
77 4PY 0.12906 -0.02985 0.52506 -0.37014 -0.37014
|
|
78 4PZ 0.09038 0.09684 -0.37014 0.37014 0.52506
|
|
79 5PX 0.20713 -0.67843 -0.76406 0.80852 0.76406
|
|
80 5PY 0.69110 -0.15984 0.80852 -0.76406 -0.76406
|
|
81 5PZ 0.48397 0.51859 -0.76406 0.76406 0.80852
|
|
82 6D 0 0.32203 0.34506 0.06599 -0.06599 0.13198
|
|
83 6D+1 0.47974 -0.11095 -0.22773 0.39047 0.39047
|
|
84 6D-1 0.14378 -0.47094 0.39047 -0.22773 -0.39047
|
|
85 6D+2 0.34506 -0.32203 0.11430 0.11430 0.00000
|
|
86 6D-2 0.33596 0.35999 0.39047 -0.39047 -0.22773
|
|
86
|
|
(A1)--V
|
|
Eigenvalues -- 14.43107
|
|
1 1 C 1S 2.47286
|
|
2 2S 12.68014
|
|
3 3S -2.69249
|
|
4 4S 6.68991
|
|
5 5PX 0.00000
|
|
6 5PY 0.00000
|
|
7 5PZ 0.00000
|
|
8 6PX 0.00000
|
|
9 6PY 0.00000
|
|
10 6PZ 0.00000
|
|
11 7PX 0.00000
|
|
12 7PY 0.00000
|
|
13 7PZ 0.00000
|
|
14 8D 0 0.00000
|
|
15 8D+1 0.00000
|
|
16 8D-1 0.00000
|
|
17 8D+2 0.00000
|
|
18 8D-2 0.00000
|
|
19 9D 0 0.00000
|
|
20 9D+1 0.00000
|
|
21 9D-1 0.00000
|
|
22 9D+2 0.00000
|
|
23 9D-2 0.00000
|
|
24 10F 0 0.00000
|
|
25 10F+1 0.00000
|
|
26 10F-1 0.00000
|
|
27 10F+2 0.00000
|
|
28 10F-2 1.33104
|
|
29 10F+3 0.00000
|
|
30 10F-3 0.00000
|
|
31 2 H 1S -0.11602
|
|
32 2S -4.53649
|
|
33 3S -0.69509
|
|
34 4PX 0.32519
|
|
35 4PY 0.32519
|
|
36 4PZ 0.32519
|
|
37 5PX 1.32663
|
|
38 5PY 1.32663
|
|
39 5PZ 1.32663
|
|
40 6D 0 0.00000
|
|
41 6D+1 -0.34109
|
|
42 6D-1 -0.34109
|
|
43 6D+2 0.00000
|
|
44 6D-2 -0.34109
|
|
45 3 H 1S -0.11602
|
|
46 2S -4.53649
|
|
47 3S -0.69509
|
|
48 4PX -0.32519
|
|
49 4PY -0.32519
|
|
50 4PZ 0.32519
|
|
51 5PX -1.32663
|
|
52 5PY -1.32663
|
|
53 5PZ 1.32663
|
|
54 6D 0 0.00000
|
|
55 6D+1 0.34109
|
|
56 6D-1 0.34109
|
|
57 6D+2 0.00000
|
|
58 6D-2 -0.34109
|
|
59 4 H 1S -0.11602
|
|
60 2S -4.53649
|
|
61 3S -0.69509
|
|
62 4PX 0.32519
|
|
63 4PY -0.32519
|
|
64 4PZ -0.32519
|
|
65 5PX 1.32663
|
|
66 5PY -1.32663
|
|
67 5PZ -1.32663
|
|
68 6D 0 0.00000
|
|
69 6D+1 0.34109
|
|
70 6D-1 -0.34109
|
|
71 6D+2 0.00000
|
|
72 6D-2 0.34109
|
|
73 5 H 1S -0.11602
|
|
74 2S -4.53649
|
|
75 3S -0.69509
|
|
76 4PX -0.32519
|
|
77 4PY 0.32519
|
|
78 4PZ -0.32519
|
|
79 5PX -1.32663
|
|
80 5PY 1.32663
|
|
81 5PZ -1.32663
|
|
82 6D 0 0.00000
|
|
83 6D+1 -0.34109
|
|
84 6D-1 0.34109
|
|
85 6D+2 0.00000
|
|
86 6D-2 0.34109
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98951
|
|
2 2S -0.08351 0.18828
|
|
3 3S 0.02463 0.03833 0.00962
|
|
4 4S -0.02908 0.08523 0.01773 0.03866
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05515
|
|
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 0.06704
|
|
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 0.03243
|
|
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 0.00420
|
|
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 0.00477
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 -0.00080 0.00413 0.00089 0.00188 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
|
|
32 2S -0.01664 0.03908 0.00799 0.01770 0.03780
|
|
33 3S -0.00293 0.00538 0.00107 0.00243 0.01697
|
|
34 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
|
|
35 4PY 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
|
|
36 4PZ 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
|
|
37 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
|
|
38 5PY 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
|
|
39 5PZ 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
41 6D+1 -0.00026 0.00026 0.00005 0.00011 0.00025
|
|
42 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
44 6D-2 -0.00026 0.00026 0.00005 0.00011 0.00025
|
|
45 3 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
|
|
46 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
|
|
47 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
|
|
48 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
|
|
49 4PY -0.00099 0.00196 0.00039 0.00088 -0.00151
|
|
50 4PZ 0.00099 -0.00196 -0.00039 -0.00088 0.00151
|
|
51 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
|
|
52 5PY -0.00042 0.00059 0.00011 0.00027 -0.00230
|
|
53 5PZ 0.00042 -0.00059 -0.00011 -0.00027 0.00230
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
55 6D+1 0.00026 -0.00026 -0.00005 -0.00011 0.00025
|
|
56 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
58 6D-2 -0.00026 0.00026 0.00005 0.00011 -0.00025
|
|
59 4 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
|
|
60 2S -0.01664 0.03908 0.00799 0.01770 0.03780
|
|
61 3S -0.00293 0.00538 0.00107 0.00243 0.01697
|
|
62 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
|
|
63 4PY -0.00099 0.00196 0.00039 0.00088 0.00151
|
|
64 4PZ -0.00099 0.00196 0.00039 0.00088 0.00151
|
|
65 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
|
|
66 5PY -0.00042 0.00059 0.00011 0.00027 0.00230
|
|
67 5PZ -0.00042 0.00059 0.00011 0.00027 0.00230
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
69 6D+1 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
|
|
70 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
72 6D-2 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
|
|
73 5 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
|
|
74 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
|
|
75 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
|
|
76 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
|
|
77 4PY 0.00099 -0.00196 -0.00039 -0.00088 0.00151
|
|
78 4PZ -0.00099 0.00196 0.00039 0.00088 -0.00151
|
|
79 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
|
|
80 5PY 0.00042 -0.00059 -0.00011 -0.00027 0.00230
|
|
81 5PZ -0.00042 0.00059 0.00011 0.00027 -0.00230
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
83 6D+1 -0.00026 0.00026 0.00005 0.00011 -0.00025
|
|
84 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
86 6D-2 0.00026 -0.00026 -0.00005 -0.00011 0.00025
|
|
6 7 8 9 10
|
|
6 5PY 0.05515
|
|
7 5PZ 0.00000 0.05515
|
|
8 6PX 0.00000 0.00000 0.08149
|
|
9 6PY 0.06704 0.00000 0.00000 0.08149
|
|
10 6PZ 0.00000 0.06704 0.00000 0.00000 0.08149
|
|
11 7PX 0.00000 0.00000 0.03942 0.00000 0.00000
|
|
12 7PY 0.03243 0.00000 0.00000 0.03942 0.00000
|
|
13 7PZ 0.00000 0.03243 0.00000 0.00000 0.03942
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00420 0.00000 0.00000 0.00510 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00510 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00420 0.00000 0.00000 0.00510
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00477 0.00000 0.00000 0.00580 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00580 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00477 0.00000 0.00000 0.00580
|
|
24 10F 0 0.00000 -0.00014 0.00000 0.00000 -0.00017
|
|
25 10F+1 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
26 10F-1 0.00009 0.00000 0.00000 0.00011 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
30 10F-3 0.00011 0.00000 0.00000 0.00014 0.00000
|
|
31 2 H 1S 0.02361 0.02361 0.02870 0.02870 0.02870
|
|
32 2S 0.03780 0.03780 0.04595 0.04595 0.04595
|
|
33 3S 0.01697 0.01697 0.02063 0.02063 0.02063
|
|
34 4PX -0.00151 -0.00151 -0.00047 -0.00183 -0.00183
|
|
35 4PY -0.00039 -0.00151 -0.00183 -0.00047 -0.00183
|
|
36 4PZ -0.00151 -0.00039 -0.00183 -0.00183 -0.00047
|
|
37 5PX -0.00230 -0.00230 0.00028 -0.00279 -0.00279
|
|
38 5PY 0.00023 -0.00230 -0.00279 0.00028 -0.00279
|
|
39 5PZ -0.00230 0.00023 -0.00279 -0.00279 0.00028
|
|
40 6D 0 0.00015 -0.00030 0.00018 0.00018 -0.00036
|
|
41 6D+1 0.00054 0.00025 0.00030 0.00065 0.00030
|
|
42 6D-1 0.00025 0.00025 0.00065 0.00030 0.00030
|
|
43 6D+2 0.00026 0.00000 -0.00031 0.00031 0.00000
|
|
44 6D-2 0.00025 0.00054 0.00030 0.00030 0.00065
|
|
45 3 H 1S -0.02361 0.02361 -0.02870 -0.02870 0.02870
|
|
46 2S -0.03780 0.03780 -0.04595 -0.04595 0.04595
|
|
47 3S -0.01697 0.01697 -0.02063 -0.02063 0.02063
|
|
48 4PX -0.00151 0.00151 -0.00047 -0.00183 0.00183
|
|
49 4PY -0.00039 0.00151 -0.00183 -0.00047 0.00183
|
|
50 4PZ 0.00151 -0.00039 0.00183 0.00183 -0.00047
|
|
51 5PX -0.00230 0.00230 0.00028 -0.00279 0.00279
|
|
52 5PY 0.00023 0.00230 -0.00279 0.00028 0.00279
|
|
53 5PZ 0.00230 0.00023 0.00279 0.00279 0.00028
|
|
54 6D 0 -0.00015 -0.00030 -0.00018 -0.00018 -0.00036
|
|
55 6D+1 0.00054 -0.00025 0.00030 0.00065 -0.00030
|
|
56 6D-1 0.00025 -0.00025 0.00065 0.00030 -0.00030
|
|
57 6D+2 -0.00026 0.00000 0.00031 -0.00031 0.00000
|
|
58 6D-2 -0.00025 0.00054 -0.00030 -0.00030 0.00065
|
|
59 4 H 1S -0.02361 -0.02361 0.02870 -0.02870 -0.02870
|
|
60 2S -0.03780 -0.03780 0.04595 -0.04595 -0.04595
|
|
61 3S -0.01697 -0.01697 0.02063 -0.02063 -0.02063
|
|
62 4PX 0.00151 0.00151 -0.00047 0.00183 0.00183
|
|
63 4PY -0.00039 -0.00151 0.00183 -0.00047 -0.00183
|
|
64 4PZ -0.00151 -0.00039 0.00183 -0.00183 -0.00047
|
|
65 5PX 0.00230 0.00230 0.00028 0.00279 0.00279
|
|
66 5PY 0.00023 -0.00230 0.00279 0.00028 -0.00279
|
|
67 5PZ -0.00230 0.00023 0.00279 -0.00279 0.00028
|
|
68 6D 0 -0.00015 0.00030 0.00018 -0.00018 0.00036
|
|
69 6D+1 0.00054 0.00025 -0.00030 0.00065 0.00030
|
|
70 6D-1 -0.00025 -0.00025 0.00065 -0.00030 -0.00030
|
|
71 6D+2 -0.00026 0.00000 -0.00031 -0.00031 0.00000
|
|
72 6D-2 0.00025 0.00054 -0.00030 0.00030 0.00065
|
|
73 5 H 1S 0.02361 -0.02361 -0.02870 0.02870 -0.02870
|
|
74 2S 0.03780 -0.03780 -0.04595 0.04595 -0.04595
|
|
75 3S 0.01697 -0.01697 -0.02063 0.02063 -0.02063
|
|
76 4PX 0.00151 -0.00151 -0.00047 0.00183 -0.00183
|
|
77 4PY -0.00039 0.00151 0.00183 -0.00047 0.00183
|
|
78 4PZ 0.00151 -0.00039 -0.00183 0.00183 -0.00047
|
|
79 5PX 0.00230 -0.00230 0.00028 0.00279 -0.00279
|
|
80 5PY 0.00023 0.00230 0.00279 0.00028 0.00279
|
|
81 5PZ 0.00230 0.00023 -0.00279 0.00279 0.00028
|
|
82 6D 0 0.00015 0.00030 -0.00018 0.00018 0.00036
|
|
83 6D+1 0.00054 -0.00025 -0.00030 0.00065 -0.00030
|
|
84 6D-1 -0.00025 0.00025 0.00065 -0.00030 0.00030
|
|
85 6D+2 0.00026 0.00000 0.00031 0.00031 0.00000
|
|
86 6D-2 -0.00025 0.00054 0.00030 -0.00030 0.00065
|
|
11 12 13 14 15
|
|
11 7PX 0.01907
|
|
12 7PY 0.00000 0.01907
|
|
13 7PZ 0.00000 0.00000 0.01907
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00247 0.00000 0.00000 0.00032
|
|
16 8D-1 0.00247 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 0.00247 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00281 0.00000 0.00000 0.00036
|
|
21 9D-1 0.00281 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 0.00281 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
25 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00001
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00007 0.00000 0.00000 0.00001
|
|
31 2 H 1S 0.01388 0.01388 0.01388 0.00000 0.00180
|
|
32 2S 0.02223 0.02223 0.02223 0.00000 0.00288
|
|
33 3S 0.00998 0.00998 0.00998 0.00000 0.00129
|
|
34 4PX -0.00023 -0.00089 -0.00089 0.00000 -0.00011
|
|
35 4PY -0.00089 -0.00023 -0.00089 0.00000 -0.00003
|
|
36 4PZ -0.00089 -0.00089 -0.00023 0.00000 -0.00011
|
|
37 5PX 0.00014 -0.00135 -0.00135 0.00000 -0.00017
|
|
38 5PY -0.00135 0.00014 -0.00135 0.00000 0.00002
|
|
39 5PZ -0.00135 -0.00135 0.00014 0.00000 -0.00017
|
|
40 6D 0 0.00009 0.00009 -0.00017 0.00000 0.00001
|
|
41 6D+1 0.00014 0.00032 0.00014 0.00000 0.00004
|
|
42 6D-1 0.00032 0.00014 0.00014 0.00000 0.00002
|
|
43 6D+2 -0.00015 0.00015 0.00000 0.00000 0.00002
|
|
44 6D-2 0.00014 0.00014 0.00032 0.00000 0.00002
|
|
45 3 H 1S -0.01388 -0.01388 0.01388 0.00000 -0.00180
|
|
46 2S -0.02223 -0.02223 0.02223 0.00000 -0.00288
|
|
47 3S -0.00998 -0.00998 0.00998 0.00000 -0.00129
|
|
48 4PX -0.00023 -0.00089 0.00089 0.00000 -0.00011
|
|
49 4PY -0.00089 -0.00023 0.00089 0.00000 -0.00003
|
|
50 4PZ 0.00089 0.00089 -0.00023 0.00000 0.00011
|
|
51 5PX 0.00014 -0.00135 0.00135 0.00000 -0.00017
|
|
52 5PY -0.00135 0.00014 0.00135 0.00000 0.00002
|
|
53 5PZ 0.00135 0.00135 0.00014 0.00000 0.00017
|
|
54 6D 0 -0.00009 -0.00009 -0.00017 0.00000 -0.00001
|
|
55 6D+1 0.00014 0.00032 -0.00014 0.00000 0.00004
|
|
56 6D-1 0.00032 0.00014 -0.00014 0.00000 0.00002
|
|
57 6D+2 0.00015 -0.00015 0.00000 0.00000 -0.00002
|
|
58 6D-2 -0.00014 -0.00014 0.00032 0.00000 -0.00002
|
|
59 4 H 1S 0.01388 -0.01388 -0.01388 0.00000 -0.00180
|
|
60 2S 0.02223 -0.02223 -0.02223 0.00000 -0.00288
|
|
61 3S 0.00998 -0.00998 -0.00998 0.00000 -0.00129
|
|
62 4PX -0.00023 0.00089 0.00089 0.00000 0.00011
|
|
63 4PY 0.00089 -0.00023 -0.00089 0.00000 -0.00003
|
|
64 4PZ 0.00089 -0.00089 -0.00023 0.00000 -0.00011
|
|
65 5PX 0.00014 0.00135 0.00135 0.00000 0.00017
|
|
66 5PY 0.00135 0.00014 -0.00135 0.00000 0.00002
|
|
67 5PZ 0.00135 -0.00135 0.00014 0.00000 -0.00017
|
|
68 6D 0 0.00009 -0.00009 0.00017 0.00000 -0.00001
|
|
69 6D+1 -0.00014 0.00032 0.00014 0.00000 0.00004
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|
|
78 4PZ 0.00000 0.00001 0.00183 0.00274 0.00110
|
|
79 5PX -0.00001 -0.00001 0.00198 0.00311 0.00136
|
|
80 5PY -0.00001 0.00001 -0.00198 -0.00311 -0.00136
|
|
81 5PZ 0.00000 0.00002 0.00198 0.00311 0.00136
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00049 0.00076 0.00032
|
|
84 6D-1 0.00000 0.00000 -0.00049 -0.00076 -0.00032
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 -0.00049 -0.00076 -0.00032
|
|
76 77 78 79 80
|
|
76 4PX 0.00011
|
|
77 4PY -0.00008 0.00011
|
|
78 4PZ 0.00008 -0.00008 0.00011
|
|
79 5PX 0.00013 -0.00008 0.00008 0.00019
|
|
80 5PY -0.00008 0.00013 -0.00008 -0.00008 0.00019
|
|
81 5PZ 0.00008 -0.00008 0.00013 0.00008 -0.00008
|
|
82 6D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
83 6D+1 0.00003 -0.00002 0.00003 0.00003 -0.00002
|
|
84 6D-1 -0.00002 0.00003 -0.00003 -0.00002 0.00003
|
|
85 6D+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
86 6D-2 -0.00003 0.00003 -0.00002 -0.00003 0.00003
|
|
81 82 83 84 85
|
|
81 5PZ 0.00019
|
|
82 6D 0 0.00001 0.00000
|
|
83 6D+1 0.00003 0.00000 0.00001
|
|
84 6D-1 -0.00003 0.00000 -0.00001 0.00001
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 -0.00002 0.00000 -0.00001 0.00001 0.00000
|
|
86
|
|
86 6D-2 0.00001
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98951
|
|
2 2S -0.08351 0.18828
|
|
3 3S 0.02463 0.03833 0.00962
|
|
4 4S -0.02908 0.08523 0.01773 0.03866
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05515
|
|
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 0.06704
|
|
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 0.03243
|
|
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 0.00420
|
|
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 0.00477
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 -0.00080 0.00413 0.00089 0.00188 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
|
|
32 2S -0.01664 0.03908 0.00799 0.01770 0.03780
|
|
33 3S -0.00293 0.00538 0.00107 0.00243 0.01697
|
|
34 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
|
|
35 4PY 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
|
|
36 4PZ 0.00099 -0.00196 -0.00039 -0.00088 -0.00151
|
|
37 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
|
|
38 5PY 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
|
|
39 5PZ 0.00042 -0.00059 -0.00011 -0.00027 -0.00230
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
41 6D+1 -0.00026 0.00026 0.00005 0.00011 0.00025
|
|
42 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
44 6D-2 -0.00026 0.00026 0.00005 0.00011 0.00025
|
|
45 3 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
|
|
46 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
|
|
47 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
|
|
48 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
|
|
49 4PY -0.00099 0.00196 0.00039 0.00088 -0.00151
|
|
50 4PZ 0.00099 -0.00196 -0.00039 -0.00088 0.00151
|
|
51 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
|
|
52 5PY -0.00042 0.00059 0.00011 0.00027 -0.00230
|
|
53 5PZ 0.00042 -0.00059 -0.00011 -0.00027 0.00230
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
55 6D+1 0.00026 -0.00026 -0.00005 -0.00011 0.00025
|
|
56 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
58 6D-2 -0.00026 0.00026 0.00005 0.00011 -0.00025
|
|
59 4 H 1S -0.01440 0.03549 0.00728 0.01608 0.02361
|
|
60 2S -0.01664 0.03908 0.00799 0.01770 0.03780
|
|
61 3S -0.00293 0.00538 0.00107 0.00243 0.01697
|
|
62 4PX 0.00099 -0.00196 -0.00039 -0.00088 -0.00039
|
|
63 4PY -0.00099 0.00196 0.00039 0.00088 0.00151
|
|
64 4PZ -0.00099 0.00196 0.00039 0.00088 0.00151
|
|
65 5PX 0.00042 -0.00059 -0.00011 -0.00027 0.00023
|
|
66 5PY -0.00042 0.00059 0.00011 0.00027 0.00230
|
|
67 5PZ -0.00042 0.00059 0.00011 0.00027 0.00230
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
69 6D+1 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
|
|
70 6D-1 -0.00026 0.00026 0.00005 0.00011 0.00054
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
72 6D-2 0.00026 -0.00026 -0.00005 -0.00011 -0.00025
|
|
73 5 H 1S -0.01440 0.03549 0.00728 0.01608 -0.02361
|
|
74 2S -0.01664 0.03908 0.00799 0.01770 -0.03780
|
|
75 3S -0.00293 0.00538 0.00107 0.00243 -0.01697
|
|
76 4PX -0.00099 0.00196 0.00039 0.00088 -0.00039
|
|
77 4PY 0.00099 -0.00196 -0.00039 -0.00088 0.00151
|
|
78 4PZ -0.00099 0.00196 0.00039 0.00088 -0.00151
|
|
79 5PX -0.00042 0.00059 0.00011 0.00027 0.00023
|
|
80 5PY 0.00042 -0.00059 -0.00011 -0.00027 0.00230
|
|
81 5PZ -0.00042 0.00059 0.00011 0.00027 -0.00230
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00015
|
|
83 6D+1 -0.00026 0.00026 0.00005 0.00011 -0.00025
|
|
84 6D-1 0.00026 -0.00026 -0.00005 -0.00011 0.00054
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00026
|
|
86 6D-2 0.00026 -0.00026 -0.00005 -0.00011 0.00025
|
|
6 7 8 9 10
|
|
6 5PY 0.05515
|
|
7 5PZ 0.00000 0.05515
|
|
8 6PX 0.00000 0.00000 0.08149
|
|
9 6PY 0.06704 0.00000 0.00000 0.08149
|
|
10 6PZ 0.00000 0.06704 0.00000 0.00000 0.08149
|
|
11 7PX 0.00000 0.00000 0.03942 0.00000 0.00000
|
|
12 7PY 0.03243 0.00000 0.00000 0.03942 0.00000
|
|
13 7PZ 0.00000 0.03243 0.00000 0.00000 0.03942
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00420 0.00000 0.00000 0.00510 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00510 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00420 0.00000 0.00000 0.00510
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00477 0.00000 0.00000 0.00580 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00580 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00477 0.00000 0.00000 0.00580
|
|
24 10F 0 0.00000 -0.00014 0.00000 0.00000 -0.00017
|
|
25 10F+1 0.00000 0.00000 0.00011 0.00000 0.00000
|
|
26 10F-1 0.00009 0.00000 0.00000 0.00011 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
30 10F-3 0.00011 0.00000 0.00000 0.00014 0.00000
|
|
31 2 H 1S 0.02361 0.02361 0.02870 0.02870 0.02870
|
|
32 2S 0.03780 0.03780 0.04595 0.04595 0.04595
|
|
33 3S 0.01697 0.01697 0.02063 0.02063 0.02063
|
|
34 4PX -0.00151 -0.00151 -0.00047 -0.00183 -0.00183
|
|
35 4PY -0.00039 -0.00151 -0.00183 -0.00047 -0.00183
|
|
36 4PZ -0.00151 -0.00039 -0.00183 -0.00183 -0.00047
|
|
37 5PX -0.00230 -0.00230 0.00028 -0.00279 -0.00279
|
|
38 5PY 0.00023 -0.00230 -0.00279 0.00028 -0.00279
|
|
39 5PZ -0.00230 0.00023 -0.00279 -0.00279 0.00028
|
|
40 6D 0 0.00015 -0.00030 0.00018 0.00018 -0.00036
|
|
41 6D+1 0.00054 0.00025 0.00030 0.00065 0.00030
|
|
42 6D-1 0.00025 0.00025 0.00065 0.00030 0.00030
|
|
43 6D+2 0.00026 0.00000 -0.00031 0.00031 0.00000
|
|
44 6D-2 0.00025 0.00054 0.00030 0.00030 0.00065
|
|
45 3 H 1S -0.02361 0.02361 -0.02870 -0.02870 0.02870
|
|
46 2S -0.03780 0.03780 -0.04595 -0.04595 0.04595
|
|
47 3S -0.01697 0.01697 -0.02063 -0.02063 0.02063
|
|
48 4PX -0.00151 0.00151 -0.00047 -0.00183 0.00183
|
|
49 4PY -0.00039 0.00151 -0.00183 -0.00047 0.00183
|
|
50 4PZ 0.00151 -0.00039 0.00183 0.00183 -0.00047
|
|
51 5PX -0.00230 0.00230 0.00028 -0.00279 0.00279
|
|
52 5PY 0.00023 0.00230 -0.00279 0.00028 0.00279
|
|
53 5PZ 0.00230 0.00023 0.00279 0.00279 0.00028
|
|
54 6D 0 -0.00015 -0.00030 -0.00018 -0.00018 -0.00036
|
|
55 6D+1 0.00054 -0.00025 0.00030 0.00065 -0.00030
|
|
56 6D-1 0.00025 -0.00025 0.00065 0.00030 -0.00030
|
|
57 6D+2 -0.00026 0.00000 0.00031 -0.00031 0.00000
|
|
58 6D-2 -0.00025 0.00054 -0.00030 -0.00030 0.00065
|
|
59 4 H 1S -0.02361 -0.02361 0.02870 -0.02870 -0.02870
|
|
60 2S -0.03780 -0.03780 0.04595 -0.04595 -0.04595
|
|
61 3S -0.01697 -0.01697 0.02063 -0.02063 -0.02063
|
|
62 4PX 0.00151 0.00151 -0.00047 0.00183 0.00183
|
|
63 4PY -0.00039 -0.00151 0.00183 -0.00047 -0.00183
|
|
64 4PZ -0.00151 -0.00039 0.00183 -0.00183 -0.00047
|
|
65 5PX 0.00230 0.00230 0.00028 0.00279 0.00279
|
|
66 5PY 0.00023 -0.00230 0.00279 0.00028 -0.00279
|
|
67 5PZ -0.00230 0.00023 0.00279 -0.00279 0.00028
|
|
68 6D 0 -0.00015 0.00030 0.00018 -0.00018 0.00036
|
|
69 6D+1 0.00054 0.00025 -0.00030 0.00065 0.00030
|
|
70 6D-1 -0.00025 -0.00025 0.00065 -0.00030 -0.00030
|
|
71 6D+2 -0.00026 0.00000 -0.00031 -0.00031 0.00000
|
|
72 6D-2 0.00025 0.00054 -0.00030 0.00030 0.00065
|
|
73 5 H 1S 0.02361 -0.02361 -0.02870 0.02870 -0.02870
|
|
74 2S 0.03780 -0.03780 -0.04595 0.04595 -0.04595
|
|
75 3S 0.01697 -0.01697 -0.02063 0.02063 -0.02063
|
|
76 4PX 0.00151 -0.00151 -0.00047 0.00183 -0.00183
|
|
77 4PY -0.00039 0.00151 0.00183 -0.00047 0.00183
|
|
78 4PZ 0.00151 -0.00039 -0.00183 0.00183 -0.00047
|
|
79 5PX 0.00230 -0.00230 0.00028 0.00279 -0.00279
|
|
80 5PY 0.00023 0.00230 0.00279 0.00028 0.00279
|
|
81 5PZ 0.00230 0.00023 -0.00279 0.00279 0.00028
|
|
82 6D 0 0.00015 0.00030 -0.00018 0.00018 0.00036
|
|
83 6D+1 0.00054 -0.00025 -0.00030 0.00065 -0.00030
|
|
84 6D-1 -0.00025 0.00025 0.00065 -0.00030 0.00030
|
|
85 6D+2 0.00026 0.00000 0.00031 0.00031 0.00000
|
|
86 6D-2 -0.00025 0.00054 0.00030 -0.00030 0.00065
|
|
11 12 13 14 15
|
|
11 7PX 0.01907
|
|
12 7PY 0.00000 0.01907
|
|
13 7PZ 0.00000 0.00000 0.01907
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00247 0.00000 0.00000 0.00032
|
|
16 8D-1 0.00247 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 0.00247 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00281 0.00000 0.00000 0.00036
|
|
21 9D-1 0.00281 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 0.00281 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
25 10F+1 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00005 0.00000 0.00000 0.00001
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 -0.00007 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00007 0.00000 0.00000 0.00001
|
|
31 2 H 1S 0.01388 0.01388 0.01388 0.00000 0.00180
|
|
32 2S 0.02223 0.02223 0.02223 0.00000 0.00288
|
|
33 3S 0.00998 0.00998 0.00998 0.00000 0.00129
|
|
34 4PX -0.00023 -0.00089 -0.00089 0.00000 -0.00011
|
|
35 4PY -0.00089 -0.00023 -0.00089 0.00000 -0.00003
|
|
36 4PZ -0.00089 -0.00089 -0.00023 0.00000 -0.00011
|
|
37 5PX 0.00014 -0.00135 -0.00135 0.00000 -0.00017
|
|
38 5PY -0.00135 0.00014 -0.00135 0.00000 0.00002
|
|
39 5PZ -0.00135 -0.00135 0.00014 0.00000 -0.00017
|
|
40 6D 0 0.00009 0.00009 -0.00017 0.00000 0.00001
|
|
41 6D+1 0.00014 0.00032 0.00014 0.00000 0.00004
|
|
42 6D-1 0.00032 0.00014 0.00014 0.00000 0.00002
|
|
43 6D+2 -0.00015 0.00015 0.00000 0.00000 0.00002
|
|
44 6D-2 0.00014 0.00014 0.00032 0.00000 0.00002
|
|
45 3 H 1S -0.01388 -0.01388 0.01388 0.00000 -0.00180
|
|
46 2S -0.02223 -0.02223 0.02223 0.00000 -0.00288
|
|
47 3S -0.00998 -0.00998 0.00998 0.00000 -0.00129
|
|
48 4PX -0.00023 -0.00089 0.00089 0.00000 -0.00011
|
|
49 4PY -0.00089 -0.00023 0.00089 0.00000 -0.00003
|
|
50 4PZ 0.00089 0.00089 -0.00023 0.00000 0.00011
|
|
51 5PX 0.00014 -0.00135 0.00135 0.00000 -0.00017
|
|
52 5PY -0.00135 0.00014 0.00135 0.00000 0.00002
|
|
53 5PZ 0.00135 0.00135 0.00014 0.00000 0.00017
|
|
54 6D 0 -0.00009 -0.00009 -0.00017 0.00000 -0.00001
|
|
55 6D+1 0.00014 0.00032 -0.00014 0.00000 0.00004
|
|
56 6D-1 0.00032 0.00014 -0.00014 0.00000 0.00002
|
|
57 6D+2 0.00015 -0.00015 0.00000 0.00000 -0.00002
|
|
58 6D-2 -0.00014 -0.00014 0.00032 0.00000 -0.00002
|
|
59 4 H 1S 0.01388 -0.01388 -0.01388 0.00000 -0.00180
|
|
60 2S 0.02223 -0.02223 -0.02223 0.00000 -0.00288
|
|
61 3S 0.00998 -0.00998 -0.00998 0.00000 -0.00129
|
|
62 4PX -0.00023 0.00089 0.00089 0.00000 0.00011
|
|
63 4PY 0.00089 -0.00023 -0.00089 0.00000 -0.00003
|
|
64 4PZ 0.00089 -0.00089 -0.00023 0.00000 -0.00011
|
|
65 5PX 0.00014 0.00135 0.00135 0.00000 0.00017
|
|
66 5PY 0.00135 0.00014 -0.00135 0.00000 0.00002
|
|
67 5PZ 0.00135 -0.00135 0.00014 0.00000 -0.00017
|
|
68 6D 0 0.00009 -0.00009 0.00017 0.00000 -0.00001
|
|
69 6D+1 -0.00014 0.00032 0.00014 0.00000 0.00004
|
|
70 6D-1 0.00032 -0.00014 -0.00014 0.00000 -0.00002
|
|
71 6D+2 -0.00015 -0.00015 0.00000 0.00000 -0.00002
|
|
72 6D-2 -0.00014 0.00014 0.00032 0.00000 0.00002
|
|
73 5 H 1S -0.01388 0.01388 -0.01388 0.00000 0.00180
|
|
74 2S -0.02223 0.02223 -0.02223 0.00000 0.00288
|
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83 6D+1 0.00000 0.00000 0.00049 0.00076 0.00032
|
|
84 6D-1 0.00000 0.00000 -0.00049 -0.00076 -0.00032
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 -0.00049 -0.00076 -0.00032
|
|
76 77 78 79 80
|
|
76 4PX 0.00011
|
|
77 4PY -0.00008 0.00011
|
|
78 4PZ 0.00008 -0.00008 0.00011
|
|
79 5PX 0.00013 -0.00008 0.00008 0.00019
|
|
80 5PY -0.00008 0.00013 -0.00008 -0.00008 0.00019
|
|
81 5PZ 0.00008 -0.00008 0.00013 0.00008 -0.00008
|
|
82 6D 0 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
83 6D+1 0.00003 -0.00002 0.00003 0.00003 -0.00002
|
|
84 6D-1 -0.00002 0.00003 -0.00003 -0.00002 0.00003
|
|
85 6D+2 0.00001 0.00001 0.00000 0.00001 0.00001
|
|
86 6D-2 -0.00003 0.00003 -0.00002 -0.00003 0.00003
|
|
81 82 83 84 85
|
|
81 5PZ 0.00019
|
|
82 6D 0 0.00001 0.00000
|
|
83 6D+1 0.00003 0.00000 0.00001
|
|
84 6D-1 -0.00003 0.00000 -0.00001 0.00001
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 -0.00002 0.00000 -0.00001 0.00001 0.00000
|
|
86
|
|
86 6D-2 0.00001
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.97902
|
|
2 2S -0.01726 0.37657
|
|
3 3S 0.02547 0.05865 0.01925
|
|
4 4S -0.00858 0.14232 0.01900 0.07733
|
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11030
|
|
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 0.08200
|
|
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 0.01439
|
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
|
|
32 2S -0.00254 0.03828 0.00477 0.02044 0.00926
|
|
33 3S -0.00048 0.00590 0.00068 0.00378 0.00162
|
|
34 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
|
|
35 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
36 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
37 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
|
|
38 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
39 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
41 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
42 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
|
|
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
44 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
45 3 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
|
|
46 2S -0.00254 0.03828 0.00477 0.02044 0.00926
|
|
47 3S -0.00048 0.00590 0.00068 0.00378 0.00162
|
|
48 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
|
|
49 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
50 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
51 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
|
|
52 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
53 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
55 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
56 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
58 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
59 4 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
|
|
60 2S -0.00254 0.03828 0.00477 0.02044 0.00926
|
|
61 3S -0.00048 0.00590 0.00068 0.00378 0.00162
|
|
62 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
|
|
63 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
64 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
65 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
|
|
66 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
67 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
69 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
70 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
72 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
73 5 H 1S -0.00027 0.01671 0.00147 0.00841 0.00376
|
|
74 2S -0.00254 0.03828 0.00477 0.02044 0.00926
|
|
75 3S -0.00048 0.00590 0.00068 0.00378 0.00162
|
|
76 4PX -0.00003 0.00050 0.00008 0.00010 0.00004
|
|
77 4PY -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
78 4PZ -0.00003 0.00050 0.00008 0.00010 0.00030
|
|
79 5PX -0.00008 0.00037 0.00006 0.00010 0.00001
|
|
80 5PY -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
81 5PZ -0.00008 0.00037 0.00006 0.00010 0.00067
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
83 6D+1 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
84 6D-1 -0.00003 0.00005 0.00001 0.00000 0.00019
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
86 6D-2 -0.00003 0.00005 0.00001 0.00000 0.00003
|
|
6 7 8 9 10
|
|
6 5PY 0.11030
|
|
7 5PZ 0.00000 0.11030
|
|
8 6PX 0.00000 0.00000 0.16298
|
|
9 6PY 0.08200 0.00000 0.00000 0.16298
|
|
10 6PZ 0.00000 0.08200 0.00000 0.00000 0.16298
|
|
11 7PX 0.00000 0.00000 0.05317 0.00000 0.00000
|
|
12 7PY 0.01439 0.00000 0.00000 0.05317 0.00000
|
|
13 7PZ 0.00000 0.01439 0.00000 0.00000 0.05317
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
|
|
32 2S 0.00926 0.00926 0.02930 0.02930 0.02930
|
|
33 3S 0.00162 0.00162 0.00673 0.00673 0.00673
|
|
34 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
|
|
35 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
|
|
36 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
|
|
37 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
|
|
38 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
|
|
39 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
|
|
40 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
|
|
41 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
|
|
42 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
|
|
43 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
|
|
44 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
|
|
45 3 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
|
|
46 2S 0.00926 0.00926 0.02930 0.02930 0.02930
|
|
47 3S 0.00162 0.00162 0.00673 0.00673 0.00673
|
|
48 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
|
|
49 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
|
|
50 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
|
|
51 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
|
|
52 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
|
|
53 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
|
|
54 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
|
|
55 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
|
|
56 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
|
|
57 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
|
|
58 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
|
|
59 4 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
|
|
60 2S 0.00926 0.00926 0.02930 0.02930 0.02930
|
|
61 3S 0.00162 0.00162 0.00673 0.00673 0.00673
|
|
62 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
|
|
63 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
|
|
64 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
|
|
65 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
|
|
66 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
|
|
67 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
|
|
68 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
|
|
69 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
|
|
70 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
|
|
71 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
|
|
72 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
|
|
73 5 H 1S 0.00376 0.00376 0.01403 0.01403 0.01403
|
|
74 2S 0.00926 0.00926 0.02930 0.02930 0.02930
|
|
75 3S 0.00162 0.00162 0.00673 0.00673 0.00673
|
|
76 4PX 0.00030 0.00030 -0.00002 0.00053 0.00053
|
|
77 4PY 0.00004 0.00030 0.00053 -0.00002 0.00053
|
|
78 4PZ 0.00030 0.00004 0.00053 0.00053 -0.00002
|
|
79 5PX 0.00067 0.00067 0.00011 0.00135 0.00135
|
|
80 5PY 0.00001 0.00067 0.00135 0.00011 0.00135
|
|
81 5PZ 0.00067 0.00001 0.00135 0.00135 0.00011
|
|
82 6D 0 0.00002 0.00007 0.00003 0.00003 0.00012
|
|
83 6D+1 0.00019 0.00003 -0.00002 0.00015 -0.00002
|
|
84 6D-1 0.00003 0.00003 0.00015 -0.00002 -0.00002
|
|
85 6D+2 0.00005 0.00000 0.00009 0.00009 0.00000
|
|
86 6D-2 0.00003 0.00019 -0.00002 -0.00002 0.00015
|
|
11 12 13 14 15
|
|
11 7PX 0.03813
|
|
12 7PY 0.00000 0.03813
|
|
13 7PZ 0.00000 0.00000 0.03813
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00064
|
|
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 0.00039
|
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 2 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
|
|
32 2S 0.01546 0.01546 0.01546 0.00000 0.00050
|
|
33 3S 0.00596 0.00596 0.00596 0.00000 0.00003
|
|
34 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
|
|
35 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
|
|
36 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
|
|
37 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
|
|
38 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
|
|
39 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
|
|
40 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
41 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
42 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
43 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
|
|
44 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
45 3 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
|
|
46 2S 0.01546 0.01546 0.01546 0.00000 0.00050
|
|
47 3S 0.00596 0.00596 0.00596 0.00000 0.00003
|
|
48 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
|
|
49 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
|
|
50 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
|
|
51 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
|
|
52 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
|
|
53 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
|
|
54 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
55 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
56 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
57 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
|
|
58 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
59 4 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
|
|
60 2S 0.01546 0.01546 0.01546 0.00000 0.00050
|
|
61 3S 0.00596 0.00596 0.00596 0.00000 0.00003
|
|
62 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
|
|
63 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
|
|
64 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
|
|
65 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
|
|
66 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
|
|
67 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
|
|
68 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
69 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
70 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
71 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
|
|
72 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
73 5 H 1S 0.00542 0.00542 0.00542 0.00000 0.00050
|
|
74 2S 0.01546 0.01546 0.01546 0.00000 0.00050
|
|
75 3S 0.00596 0.00596 0.00596 0.00000 0.00003
|
|
76 4PX -0.00004 0.00007 0.00007 0.00000 0.00002
|
|
77 4PY 0.00007 -0.00004 0.00007 0.00000 0.00001
|
|
78 4PZ 0.00007 0.00007 -0.00004 0.00000 0.00002
|
|
79 5PX 0.00009 0.00032 0.00032 0.00000 -0.00001
|
|
80 5PY 0.00032 0.00009 0.00032 0.00000 0.00000
|
|
81 5PZ 0.00032 0.00032 0.00009 0.00000 -0.00001
|
|
82 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
83 6D+1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
84 6D-1 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
85 6D+2 0.00001 0.00001 0.00000 0.00000 -0.00001
|
|
86 6D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 8D-1 0.00064
|
|
17 8D+2 0.00000 0.00000
|
|
18 8D-2 0.00000 0.00000 0.00064
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
21 9D-1 0.00039 0.00000 0.00000 0.00000 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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80 5PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
81 5PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 6D+1 0.00002
|
|
42 6D-1 0.00000 0.00002
|
|
43 6D+2 0.00000 0.00000 0.00000
|
|
44 6D-2 0.00000 0.00000 0.00000 0.00002
|
|
45 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07402
|
|
46 2S 0.00000 0.00000 0.00000 0.00001 0.07898
|
|
47 3S 0.00000 0.00000 0.00000 0.00000 0.01704
|
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48 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
60 2S 0.00000 0.00001 0.00002 0.00000 -0.00067
|
|
61 3S 0.00000 0.00000 0.00000 0.00000 -0.00159
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
74 2S 0.00001 0.00000 0.00002 0.00000 -0.00067
|
|
75 3S 0.00000 0.00000 0.00000 0.00000 -0.00159
|
|
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 2S 0.17167
|
|
47 3S 0.05681 0.03163
|
|
48 4PX 0.00000 0.00000 0.00021
|
|
49 4PY 0.00000 0.00000 0.00000 0.00021
|
|
50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00021
|
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51 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
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52 5PY 0.00000 0.00000 0.00000 0.00016 0.00000
|
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53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S -0.00067 -0.00159 0.00000 0.00000 0.00000
|
|
60 2S -0.00560 -0.00684 0.00001 0.00000 0.00001
|
|
61 3S -0.00684 -0.00566 -0.00001 0.00000 -0.00001
|
|
62 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
65 5PX 0.00010 0.00003 0.00000 0.00000 0.00001
|
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00010 0.00003 0.00001 0.00000 0.00000
|
|
68 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S -0.00067 -0.00159 0.00000 0.00000 0.00000
|
|
74 2S -0.00560 -0.00684 0.00000 0.00001 0.00001
|
|
75 3S -0.00684 -0.00566 0.00000 -0.00001 -0.00001
|
|
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
78 4PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PY 0.00010 0.00003 0.00000 0.00000 0.00001
|
|
81 5PZ 0.00010 0.00003 0.00000 0.00001 0.00000
|
|
82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 5PX 0.00039
|
|
52 5PY 0.00000 0.00039
|
|
53 5PZ 0.00000 0.00000 0.00039
|
|
54 6D 0 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
56 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4 H 1S 0.00003 0.00000 0.00003 0.00000 0.00000
|
|
60 2S 0.00010 0.00000 0.00010 0.00001 0.00001
|
|
61 3S 0.00003 0.00000 0.00003 0.00000 0.00000
|
|
62 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
66 5PY 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S 0.00000 0.00003 0.00003 0.00000 0.00000
|
|
74 2S 0.00000 0.00010 0.00010 0.00001 0.00000
|
|
75 3S 0.00000 0.00003 0.00003 0.00000 0.00000
|
|
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
78 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
79 5PX -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
80 5PY 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
81 5PZ 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 6D-1 0.00002
|
|
57 6D+2 0.00000 0.00000
|
|
58 6D-2 0.00000 0.00000 0.00002
|
|
59 4 H 1S 0.00000 0.00000 0.00000 0.07402
|
|
60 2S 0.00000 0.00002 0.00000 0.07898 0.17167
|
|
61 3S 0.00000 0.00000 0.00000 0.01704 0.05681
|
|
62 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00067
|
|
74 2S 0.00001 0.00002 0.00000 -0.00067 -0.00560
|
|
75 3S 0.00000 0.00000 0.00000 -0.00159 -0.00684
|
|
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PX 0.00000 0.00000 0.00000 0.00003 0.00010
|
|
80 5PY 0.00000 0.00000 0.00000 0.00003 0.00010
|
|
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 62 63 64 65
|
|
61 3S 0.03163
|
|
62 4PX 0.00000 0.00021
|
|
63 4PY 0.00000 0.00000 0.00021
|
|
64 4PZ 0.00000 0.00000 0.00000 0.00021
|
|
65 5PX 0.00000 0.00016 0.00000 0.00000 0.00039
|
|
66 5PY 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
67 5PZ 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S -0.00159 0.00000 0.00000 0.00000 0.00003
|
|
74 2S -0.00684 0.00001 0.00001 0.00000 0.00010
|
|
75 3S -0.00566 -0.00001 -0.00001 0.00000 0.00003
|
|
76 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PX 0.00003 0.00000 0.00001 0.00000 0.00000
|
|
80 5PY 0.00003 0.00001 0.00000 0.00000 0.00006
|
|
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 5PY 0.00039
|
|
67 5PZ 0.00000 0.00039
|
|
68 6D 0 0.00000 0.00000 0.00000
|
|
69 6D+1 0.00000 0.00000 0.00000 0.00002
|
|
70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 5 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
74 2S 0.00010 0.00000 0.00003 0.00000 0.00000
|
|
75 3S 0.00003 0.00000 0.00001 0.00000 0.00000
|
|
76 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PX 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 6D+2 0.00000
|
|
72 6D-2 0.00000 0.00002
|
|
73 5 H 1S 0.00000 0.00000 0.07402
|
|
74 2S 0.00000 0.00001 0.07898 0.17167
|
|
75 3S 0.00000 0.00000 0.01704 0.05681 0.03163
|
|
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 4PX 0.00021
|
|
77 4PY 0.00000 0.00021
|
|
78 4PZ 0.00000 0.00000 0.00021
|
|
79 5PX 0.00016 0.00000 0.00000 0.00039
|
|
80 5PY 0.00000 0.00016 0.00000 0.00000 0.00039
|
|
81 5PZ 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 5PZ 0.00039
|
|
82 6D 0 0.00000 0.00000
|
|
83 6D+1 0.00000 0.00000 0.00002
|
|
84 6D-1 0.00000 0.00000 0.00000 0.00002
|
|
85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86
|
|
86 6D-2 0.00002
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96393 0.98197 0.98197 0.00000
|
|
2 2S 0.81483 0.40742 0.40742 0.00000
|
|
3 3S 0.15200 0.07600 0.07600 0.00000
|
|
4 4S 0.36316 0.18158 0.18158 0.00000
|
|
5 5PX 0.27456 0.13728 0.13728 0.00000
|
|
6 5PY 0.27456 0.13728 0.13728 0.00000
|
|
7 5PZ 0.27456 0.13728 0.13728 0.00000
|
|
8 6PX 0.51468 0.25734 0.25734 0.00000
|
|
9 6PY 0.51468 0.25734 0.25734 0.00000
|
|
10 6PZ 0.51468 0.25734 0.25734 0.00000
|
|
11 7PX 0.21645 0.10823 0.10823 0.00000
|
|
12 7PY 0.21645 0.10823 0.10823 0.00000
|
|
13 7PZ 0.21645 0.10823 0.10823 0.00000
|
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
15 8D+1 0.00523 0.00262 0.00262 0.00000
|
|
16 8D-1 0.00523 0.00262 0.00262 0.00000
|
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
|
18 8D-2 0.00523 0.00262 0.00262 0.00000
|
|
19 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
20 9D+1 0.01179 0.00590 0.00590 0.00000
|
|
21 9D-1 0.01179 0.00590 0.00590 0.00000
|
|
22 9D+2 0.00000 0.00000 0.00000 0.00000
|
|
23 9D-2 0.01179 0.00590 0.00590 0.00000
|
|
24 10F 0 0.00010 0.00005 0.00005 0.00000
|
|
25 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
26 10F-1 0.00004 0.00002 0.00002 0.00000
|
|
27 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
28 10F-2 0.00249 0.00125 0.00125 0.00000
|
|
29 10F+3 0.00006 0.00003 0.00003 0.00000
|
|
30 10F-3 0.00006 0.00003 0.00003 0.00000
|
|
31 2 H 1S 0.26470 0.13235 0.13235 0.00000
|
|
32 2S 0.49817 0.24909 0.24909 0.00000
|
|
33 3S 0.11686 0.05843 0.05843 0.00000
|
|
34 4PX 0.00287 0.00144 0.00144 0.00000
|
|
35 4PY 0.00287 0.00144 0.00144 0.00000
|
|
36 4PZ 0.00287 0.00144 0.00144 0.00000
|
|
37 5PX 0.00614 0.00307 0.00307 0.00000
|
|
38 5PY 0.00614 0.00307 0.00307 0.00000
|
|
39 5PZ 0.00614 0.00307 0.00307 0.00000
|
|
40 6D 0 0.00036 0.00018 0.00018 0.00000
|
|
41 6D+1 0.00043 0.00022 0.00022 0.00000
|
|
42 6D-1 0.00043 0.00022 0.00022 0.00000
|
|
43 6D+2 0.00036 0.00018 0.00018 0.00000
|
|
44 6D-2 0.00043 0.00022 0.00022 0.00000
|
|
45 3 H 1S 0.26470 0.13235 0.13235 0.00000
|
|
46 2S 0.49817 0.24909 0.24909 0.00000
|
|
47 3S 0.11686 0.05843 0.05843 0.00000
|
|
48 4PX 0.00287 0.00144 0.00144 0.00000
|
|
49 4PY 0.00287 0.00144 0.00144 0.00000
|
|
50 4PZ 0.00287 0.00144 0.00144 0.00000
|
|
51 5PX 0.00614 0.00307 0.00307 0.00000
|
|
52 5PY 0.00614 0.00307 0.00307 0.00000
|
|
53 5PZ 0.00614 0.00307 0.00307 0.00000
|
|
54 6D 0 0.00036 0.00018 0.00018 0.00000
|
|
55 6D+1 0.00043 0.00022 0.00022 0.00000
|
|
56 6D-1 0.00043 0.00022 0.00022 0.00000
|
|
57 6D+2 0.00036 0.00018 0.00018 0.00000
|
|
58 6D-2 0.00043 0.00022 0.00022 0.00000
|
|
59 4 H 1S 0.26470 0.13235 0.13235 0.00000
|
|
60 2S 0.49817 0.24909 0.24909 0.00000
|
|
61 3S 0.11686 0.05843 0.05843 0.00000
|
|
62 4PX 0.00287 0.00144 0.00144 0.00000
|
|
63 4PY 0.00287 0.00144 0.00144 0.00000
|
|
64 4PZ 0.00287 0.00144 0.00144 0.00000
|
|
65 5PX 0.00614 0.00307 0.00307 0.00000
|
|
66 5PY 0.00614 0.00307 0.00307 0.00000
|
|
67 5PZ 0.00614 0.00307 0.00307 0.00000
|
|
68 6D 0 0.00036 0.00018 0.00018 0.00000
|
|
69 6D+1 0.00043 0.00022 0.00022 0.00000
|
|
70 6D-1 0.00043 0.00022 0.00022 0.00000
|
|
71 6D+2 0.00036 0.00018 0.00018 0.00000
|
|
72 6D-2 0.00043 0.00022 0.00022 0.00000
|
|
73 5 H 1S 0.26470 0.13235 0.13235 0.00000
|
|
74 2S 0.49817 0.24909 0.24909 0.00000
|
|
75 3S 0.11686 0.05843 0.05843 0.00000
|
|
76 4PX 0.00287 0.00144 0.00144 0.00000
|
|
77 4PY 0.00287 0.00144 0.00144 0.00000
|
|
78 4PZ 0.00287 0.00144 0.00144 0.00000
|
|
79 5PX 0.00614 0.00307 0.00307 0.00000
|
|
80 5PY 0.00614 0.00307 0.00307 0.00000
|
|
81 5PZ 0.00614 0.00307 0.00307 0.00000
|
|
82 6D 0 0.00036 0.00018 0.00018 0.00000
|
|
83 6D+1 0.00043 0.00022 0.00022 0.00000
|
|
84 6D-1 0.00043 0.00022 0.00022 0.00000
|
|
85 6D+2 0.00036 0.00018 0.00018 0.00000
|
|
86 6D-2 0.00043 0.00022 0.00022 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 4.729894 0.408737 0.408737 0.408737 0.408737
|
|
2 H 0.408737 0.585803 -0.028583 -0.028583 -0.028583
|
|
3 H 0.408737 -0.028583 0.585803 -0.028583 -0.028583
|
|
4 H 0.408737 -0.028583 -0.028583 0.585803 -0.028583
|
|
5 H 0.408737 -0.028583 -0.028583 -0.028583 0.585803
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.364841 0.000000
|
|
2 H 0.091210 0.000000
|
|
3 H 0.091210 0.000000
|
|
4 H 0.091210 0.000000
|
|
5 H 0.091210 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 35.8420
|
|
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= -8.4347 YY= -8.4347 ZZ= -8.4347
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
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= 0.7049
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.7522 YYYY= -16.7522 ZZZZ= -16.7522 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0440 XXZZ= -5.0440 YYZZ= -5.0440
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.341257317792D+01 E-N=-1.198262496690D+02 KE= 4.013868947948D+01
|
|
Symmetry A KE= 3.445187246513D+01
|
|
Symmetry B1 KE= 1.895605671449D+00
|
|
Symmetry B2 KE= 1.895605671449D+00
|
|
Symmetry B3 KE= 1.895605671449D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.208186 16.016407
|
|
2 (A1)--O -0.941650 1.209529
|
|
3 (T2)--O -0.544057 0.947803
|
|
4 (T2)--O -0.544057 0.947803
|
|
5 (T2)--O -0.544057 0.947803
|
|
6 (A1)--V 0.143271 0.389115
|
|
7 (T2)--V 0.229118 0.434071
|
|
8 (T2)--V 0.229118 0.434071
|
|
9 (T2)--V 0.229118 0.434071
|
|
10 (T2)--V 0.364516 0.562582
|
|
11 (T2)--V 0.364516 0.562582
|
|
12 (T2)--V 0.364516 0.562582
|
|
13 (A1)--V 0.640482 1.572900
|
|
14 (T2)--V 0.646454 1.394775
|
|
15 (T2)--V 0.646454 1.394775
|
|
16 (T2)--V 0.646454 1.394775
|
|
17 (E)--V 0.683913 0.934248
|
|
18 (E)--V 0.683913 0.934248
|
|
19 (A1)--V 0.755652 1.022510
|
|
20 (T1)--V 1.074208 1.226285
|
|
21 (T1)--V 1.074208 1.226285
|
|
22 (T1)--V 1.074208 1.226285
|
|
23 (T2)--V 1.158375 1.534635
|
|
24 (T2)--V 1.158375 1.534635
|
|
25 (T2)--V 1.158375 1.534635
|
|
26 (T2)--V 1.318323 1.517769
|
|
27 (T2)--V 1.318323 1.517769
|
|
28 (T2)--V 1.318323 1.517769
|
|
29 (T2)--V 1.533884 2.179625
|
|
30 (T2)--V 1.533884 2.179625
|
|
31 (T2)--V 1.533884 2.179625
|
|
32 (E)--V 1.597566 1.795924
|
|
33 (E)--V 1.597566 1.795924
|
|
34 (A1)--V 1.802025 3.276880
|
|
35 (T2)--V 2.425955 3.336956
|
|
36 (T2)--V 2.425955 3.336956
|
|
37 (T2)--V 2.425955 3.336956
|
|
38 (A1)--V 2.567241 3.819802
|
|
39 (T2)--V 2.988851 4.649761
|
|
40 (T2)--V 2.988851 4.649761
|
|
41 (T2)--V 2.988851 4.649761
|
|
42 (T1)--V 3.137239 3.625407
|
|
43 (T1)--V 3.137239 3.625407
|
|
44 (T1)--V 3.137239 3.625407
|
|
45 (E)--V 3.137585 3.892672
|
|
46 (E)--V 3.137585 3.892672
|
|
47 (T2)--V 3.307218 4.569947
|
|
48 (T2)--V 3.307218 4.569947
|
|
49 (T2)--V 3.307218 4.569947
|
|
50 (T1)--V 3.616218 3.939052
|
|
51 (T1)--V 3.616218 3.939052
|
|
52 (T1)--V 3.616218 3.939052
|
|
53 (T2)--V 3.734292 4.689404
|
|
54 (T2)--V 3.734292 4.689404
|
|
55 (T2)--V 3.734292 4.689404
|
|
56 (E)--V 3.798718 4.179755
|
|
57 (E)--V 3.798718 4.179755
|
|
58 (A1)--V 3.872651 4.599735
|
|
59 (T2)--V 4.095384 4.574297
|
|
60 (T2)--V 4.095384 4.574297
|
|
61 (T2)--V 4.095384 4.574297
|
|
62 (E)--V 4.122265 4.688533
|
|
63 (E)--V 4.122265 4.688533
|
|
64 (T1)--V 4.381690 4.730835
|
|
65 (T1)--V 4.381690 4.730835
|
|
66 (T1)--V 4.381690 4.730835
|
|
67 (T2)--V 4.529327 4.924730
|
|
68 (T2)--V 4.529327 4.924730
|
|
69 (T2)--V 4.529327 4.924730
|
|
70 (A1)--V 4.827554 7.420691
|
|
71 (T2)--V 5.048960 5.789301
|
|
72 (T2)--V 5.048960 5.789301
|
|
73 (T2)--V 5.048960 5.789301
|
|
74 (T2)--V 5.481566 6.242214
|
|
75 (T2)--V 5.481566 6.242214
|
|
76 (T2)--V 5.481566 6.242214
|
|
77 (T1)--V 5.502778 5.997520
|
|
78 (T1)--V 5.502778 5.997520
|
|
79 (T1)--V 5.502778 5.997520
|
|
80 (A1)--V 5.558451 6.601490
|
|
81 (E)--V 5.629038 6.211301
|
|
82 (E)--V 5.629038 6.211301
|
|
83 (T2)--V 6.208762 7.353207
|
|
84 (T2)--V 6.208762 7.353207
|
|
85 (T2)--V 6.208762 7.353207
|
|
86 (A1)--V 14.431066 33.183125
|
|
Total kinetic energy from orbitals= 4.013868947948D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Tue Mar 26 18:45:39 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H4\LOOS\26-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1.
|
|
09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1
|
|
\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev
|
|
D.01\State=1-A1\HF=-40.2132149\MP2=-40.4115595\MP3=-40.4298542\PUHF=-4
|
|
0.2132149\PMP2-0=-40.4115595\MP4SDQ=-40.4317683\CCSD=-40.4317785\CCSD(
|
|
T)=-40.4380791\RMSD=5.397e-09\PG=TD [O(C1),4C3(H1)]\\@
|
|
|
|
|
|
YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT
|
|
THEIR WATCHES AND STARTS SHAKING THEM.
|
|
Job cpu time: 0 days 0 hours 3 minutes 52.7 seconds.
|
|
File lengths (MBytes): RWF= 113 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Mar 26 18:45:40 2019.
|