12704 lines
865 KiB
Plaintext
12704 lines
865 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=PH3.inp
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Output=PH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49874.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49875.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Sat Mar 30 16:45:33 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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P
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.42206
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BETA 122.94861
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 31 1 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
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NucSpn= 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 16:45:33 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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2 1 0 1.193330 0.000000 -0.773437
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3 1 0 -0.596665 -1.033455 -0.773437
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4 1 0 -0.596665 1.033455 -0.773437
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 P 0.000000
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2 H 1.422056 0.000000
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3 H 1.422056 2.066909 0.000000
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4 H 1.422056 2.066909 2.066909 0.000000
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Stoichiometry H3P
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Framework group C3V[C3(P),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.128906
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2 1 0 0.000000 1.193330 -0.644531
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3 1 0 1.033455 -0.596665 -0.644531
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4 1 0 -1.033455 -0.596665 -0.644531
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---------------------------------------------------------------------
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Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
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Leave Link 202 at Sat Mar 30 16:45:34 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 14 primitive shells out of 103 were deleted.
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AO basis set (Overlap normalization):
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Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
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0.6152000000D+06 0.2473994318D-04
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0.9212000000D+05 0.1923907731D-03
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0.2095000000D+05 0.1011599217D-02
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0.5920000000D+04 0.4270806046D-02
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0.1922000000D+04 0.1540920507D-01
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0.6880000000D+03 0.4857297709D-01
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0.2650000000D+03 0.1299736593D+00
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0.1082000000D+03 0.2742302340D+00
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0.4622000000D+02 0.3846149291D+00
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0.2023000000D+02 0.2549007166D+00
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0.7859000000D+01 0.4067571185D-01
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Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
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0.5920000000D+04 -0.4010684848D-05
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0.1922000000D+04 -0.9656776113D-04
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0.6880000000D+03 -0.8454445823D-03
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0.2650000000D+03 -0.6365377814D-02
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0.1082000000D+03 -0.3316757972D-01
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0.4622000000D+02 -0.1243565272D+00
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0.2023000000D+02 -0.1842449784D+00
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0.7859000000D+01 0.3131277732D+00
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0.3547000000D+01 0.8648793888D+00
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Atom P1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
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0.6880000000D+03 -0.4808451754D-04
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0.1082000000D+03 -0.5532156487D-03
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0.4622000000D+02 0.1276306969D-02
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0.2023000000D+02 0.2559364523D-02
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0.7859000000D+01 -0.6892250438D-02
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0.3547000000D+01 -0.2578428363D+00
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0.1564000000D+01 -0.7609847455D+00
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Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
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0.4888000000D+00 0.1000000000D+01
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Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076
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0.2266000000D+00 0.1000000000D+01
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Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.243597362076
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0.9331000000D-01 0.1000000000D+01
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Atom P1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.243597362076
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0.1367000000D+04 0.4190111243D-03
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0.3240000000D+03 0.3529071195D-02
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0.1046000000D+03 0.1908256829D-01
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0.3937000000D+02 0.7107705345D-01
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0.1626000000D+02 0.2028507279D+00
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0.7056000000D+01 0.3634806689D+00
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0.3130000000D+01 0.4955614597D+00
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Atom P1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.243597362076
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0.1367000000D+04 -0.5697368158D-04
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0.1046000000D+03 -0.4490956513D-02
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0.3937000000D+02 -0.1614039451D-01
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0.1626000000D+02 -0.1453020127D+00
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0.7056000000D+01 -0.2486580254D+00
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0.3130000000D+01 -0.9389917049D+00
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0.1394000000D+01 0.1467238035D+01
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Atom P1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.243597362076
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0.5179000000D+00 0.1000000000D+01
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Atom P1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.243597362076
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0.2032000000D+00 0.1000000000D+01
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Atom P1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.243597362076
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0.7698000000D-01 0.1000000000D+01
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Atom P1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.243597362076
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0.1650000000D+00 0.1000000000D+01
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Atom P1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.243597362076
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0.4130000000D+00 0.1000000000D+01
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Atom P1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.243597362076
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0.1036000000D+01 0.1000000000D+01
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Atom P1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.243597362076
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0.2800000000D+00 0.1000000000D+01
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Atom P1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.243597362076
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0.7030000000D+00 0.1000000000D+01
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Atom P1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.243597362076
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0.5970000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 0.000000000000 2.255067787720 -1.217986810379
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 19 S 1 bf 61 - 61 0.000000000000 2.255067787720 -1.217986810379
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 0.000000000000 2.255067787720 -1.217986810379
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 0.000000000000 2.255067787720 -1.217986810379
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 0.000000000000 2.255067787720 -1.217986810379
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 0.000000000000 2.255067787720 -1.217986810379
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 24 P 1 bf 70 - 72 0.000000000000 2.255067787720 -1.217986810379
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 73 - 77 0.000000000000 2.255067787720 -1.217986810379
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 26 D 1 bf 78 - 82 0.000000000000 2.255067787720 -1.217986810379
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 27 F 1 bf 83 - 89 0.000000000000 2.255067787720 -1.217986810379
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 1.952945991421 -1.127533893860 -1.217986810379
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 29 S 1 bf 91 - 91 1.952945991421 -1.127533893860 -1.217986810379
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 30 S 1 bf 92 - 92 1.952945991421 -1.127533893860 -1.217986810379
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 1.952945991421 -1.127533893860 -1.217986810379
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 94 - 96 1.952945991421 -1.127533893860 -1.217986810379
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 1.952945991421 -1.127533893860 -1.217986810379
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 1.952945991421 -1.127533893860 -1.217986810379
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 35 D 1 bf 103 - 107 1.952945991421 -1.127533893860 -1.217986810379
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 108 - 112 1.952945991421 -1.127533893860 -1.217986810379
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 37 F 1 bf 113 - 119 1.952945991421 -1.127533893860 -1.217986810379
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0.1397000000D+01 0.1000000000D+01
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Atom H4 Shell 38 S 3 bf 120 - 120 -1.952945991421 -1.127533893860 -1.217986810379
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H4 Shell 39 S 1 bf 121 - 121 -1.952945991421 -1.127533893860 -1.217986810379
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0.7977000000D+00 0.1000000000D+01
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Atom H4 Shell 40 S 1 bf 122 - 122 -1.952945991421 -1.127533893860 -1.217986810379
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0.2581000000D+00 0.1000000000D+01
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Atom H4 Shell 41 S 1 bf 123 - 123 -1.952945991421 -1.127533893860 -1.217986810379
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0.8989000000D-01 0.1000000000D+01
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Atom H4 Shell 42 P 1 bf 124 - 126 -1.952945991421 -1.127533893860 -1.217986810379
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0.2292000000D+01 0.1000000000D+01
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Atom H4 Shell 43 P 1 bf 127 - 129 -1.952945991421 -1.127533893860 -1.217986810379
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0.8380000000D+00 0.1000000000D+01
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Atom H4 Shell 44 P 1 bf 130 - 132 -1.952945991421 -1.127533893860 -1.217986810379
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0.2920000000D+00 0.1000000000D+01
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Atom H4 Shell 45 D 1 bf 133 - 137 -1.952945991421 -1.127533893860 -1.217986810379
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0.2062000000D+01 0.1000000000D+01
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Atom H4 Shell 46 D 1 bf 138 - 142 -1.952945991421 -1.127533893860 -1.217986810379
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0.6620000000D+00 0.1000000000D+01
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Atom H4 Shell 47 F 1 bf 143 - 149 -1.952945991421 -1.127533893860 -1.217986810379
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0.1397000000D+01 0.1000000000D+01
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There are 108 symmetry adapted cartesian basis functions of A' symmetry.
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There are 71 symmetry adapted cartesian basis functions of A" symmetry.
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There are 88 symmetry adapted basis functions of A' symmetry.
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There are 61 symmetry adapted basis functions of A" symmetry.
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149 basis functions, 245 primitive gaussians, 179 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 17.5135284332 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 4 NActive= 4 NUniq= 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 Sat Mar 30 16:45:34 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= 149 RedAO= T EigKep= 2.59D-04 NBF= 88 61
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NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 88 61
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Leave Link 302 at Sat Mar 30 16:45:34 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.
|
|
Leave Link 303 at Sat Mar 30 16:45:34 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -342.224382859563
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E)
|
|
(A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2)
|
|
(A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E)
|
|
(E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Sat Mar 30 16:45:34 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
IVT= 117413 IEndB= 117413 NGot= 33554432 MDV= 33485880
|
|
LenX= 33485880 LenY= 33453398
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -342.459595496410
|
|
DIIS: error= 6.16D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -342.459595496410 IErMin= 1 ErrMin= 6.16D-02
|
|
ErrMax= 6.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.542 Goal= None Shift= 0.000
|
|
GapD= 0.542 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.33D-03 MaxDP=4.16D-02 OVMax= 4.57D-02
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.31D-03 CP: 9.84D-01
|
|
E= -342.491248276896 Delta-E= -0.031652780486 Rises=F Damp=F
|
|
DIIS: error= 2.89D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -342.491248276896 IErMin= 2 ErrMin= 2.89D-03
|
|
ErrMax= 2.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.89D-02
|
|
Coeff-Com: 0.244D-02 0.998D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.237D-02 0.998D+00
|
|
Gap= 0.502 Goal= None Shift= 0.000
|
|
RMSDP=1.98D-04 MaxDP=7.19D-03 DE=-3.17D-02 OVMax= 9.98D-03
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 1.62D-04 CP: 9.85D-01 1.09D+00
|
|
E= -342.491994569177 Delta-E= -0.000746292281 Rises=F Damp=F
|
|
DIIS: error= 8.82D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -342.491994569177 IErMin= 3 ErrMin= 8.82D-04
|
|
ErrMax= 8.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 6.30D-04
|
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.82D-03
|
|
Coeff-Com: -0.337D-02-0.938D-01 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.334D-02-0.930D-01 0.110D+01
|
|
Gap= 0.500 Goal= None Shift= 0.000
|
|
RMSDP=5.26D-05 MaxDP=1.39D-03 DE=-7.46D-04 OVMax= 3.86D-03
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 3.94D-05 CP: 9.85D-01 1.11D+00 1.14D+00
|
|
E= -342.492083701419 Delta-E= -0.000089132242 Rises=F Damp=F
|
|
DIIS: error= 3.04D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -342.492083701419 IErMin= 4 ErrMin= 3.04D-04
|
|
ErrMax= 3.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-06 BMatP= 3.13D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03
|
|
Coeff-Com: -0.765D-03-0.311D-01-0.134D+00 0.117D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.763D-03-0.310D-01-0.134D+00 0.117D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=2.26D-05 MaxDP=8.13D-04 DE=-8.91D-05 OVMax= 1.70D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 9.88D-06 CP: 9.85D-01 1.11D+00 1.21D+00 1.41D+00
|
|
E= -342.492095250378 Delta-E= -0.000011548959 Rises=F Damp=F
|
|
DIIS: error= 6.02D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -342.492095250378 IErMin= 5 ErrMin= 6.02D-05
|
|
ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 3.68D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.574D-03 0.486D-02-0.731D-01-0.576D-01 0.113D+01
|
|
Coeff: 0.574D-03 0.486D-02-0.731D-01-0.576D-01 0.113D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=5.93D-06 MaxDP=1.57D-04 DE=-1.15D-05 OVMax= 4.92D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -342.492094917121 Delta-E= 0.000000333257 Rises=F Damp=F
|
|
DIIS: error= 8.65D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -342.492094917121 IErMin= 1 ErrMin= 8.65D-06
|
|
ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 6.61D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=5.93D-06 MaxDP=1.57D-04 DE= 3.33D-07 OVMax= 5.97D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 8.41D-07 CP: 1.00D+00
|
|
E= -342.492094933433 Delta-E= -0.000000016312 Rises=F Damp=F
|
|
DIIS: error= 4.46D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -342.492094933433 IErMin= 2 ErrMin= 4.46D-06
|
|
ErrMax= 4.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 6.61D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.320D+00 0.132D+01
|
|
Coeff: -0.320D+00 0.132D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=4.16D-07 MaxDP=1.09D-05 DE=-1.63D-08 OVMax= 2.77D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 1.62D-07 CP: 1.00D+00 1.45D+00
|
|
E= -342.492094936335 Delta-E= -0.000000002902 Rises=F Damp=F
|
|
DIIS: error= 1.18D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -342.492094936335 IErMin= 3 ErrMin= 1.18D-06
|
|
ErrMax= 1.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-11 BMatP= 8.18D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.103D+00 0.857D-01 0.102D+01
|
|
Coeff: -0.103D+00 0.857D-01 0.102D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-07 MaxDP=2.94D-06 DE=-2.90D-09 OVMax= 9.24D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 3.81D-08 CP: 1.00D+00 1.57D+00 1.05D+00
|
|
E= -342.492094936513 Delta-E= -0.000000000178 Rises=F Damp=F
|
|
DIIS: error= 2.01D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -342.492094936513 IErMin= 4 ErrMin= 2.01D-07
|
|
ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-12 BMatP= 6.04D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.469D-01-0.832D-01-0.326D+00 0.136D+01
|
|
Coeff: 0.469D-01-0.832D-01-0.326D+00 0.136D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-08 MaxDP=8.70D-07 DE=-1.78D-10 OVMax= 1.73D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 7.70D-09 CP: 1.00D+00 1.58D+00 1.08D+00 1.42D+00
|
|
E= -342.492094936522 Delta-E= -0.000000000008 Rises=F Damp=F
|
|
DIIS: error= 1.61D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -342.492094936522 IErMin= 5 ErrMin= 1.61D-08
|
|
ErrMax= 1.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 2.17D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.839D-03 0.322D-02 0.155D-02-0.902D-01 0.109D+01
|
|
Coeff: -0.839D-03 0.322D-02 0.155D-02-0.902D-01 0.109D+01
|
|
Gap= 0.501 Goal= None Shift= 0.000
|
|
RMSDP=1.73D-09 MaxDP=1.20D-07 DE=-8.41D-12 OVMax= 9.11D-08
|
|
|
|
SCF Done: E(ROHF) = -342.492094937 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.17D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.424528992685D+02 PE=-8.507471262198D+02 EE= 1.482886035816D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 16:45:50 2019, MaxMem= 33554432 cpu: 15.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 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= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.91D-04
|
|
Largest core mixing into a valence orbital is 1.39D-04
|
|
Largest valence mixing into a core orbital is 4.91D-04
|
|
Largest core mixing into a valence orbital is 1.39D-04
|
|
Range of M.O.s used for correlation: 6 149
|
|
NBasis= 149 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 144 NOA= 4 NOB= 4 NVA= 140 NVB= 140
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.22721601D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.22721601D+02
|
|
|
|
Singles contribution to E2= -0.3137687308D-15
|
|
Leave Link 801 at Sat Mar 30 16:45:52 2019, MaxMem= 33554432 cpu: 1.8
|
|
(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= 32708638
|
|
LASXX= 2916834 LTotXX= 2916834 LenRXX= 5900874
|
|
LTotAB= 2984040 MaxLAS= 6668352 LenRXY= 0
|
|
NonZer= 8817708 LenScr= 13762560 LnRSAI= 6668352
|
|
LnScr1= 10485760 LExtra= 0 Total= 36817546
|
|
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= 32708638
|
|
LASXX= 2916834 LTotXX= 2916834 LenRXX= 5737272
|
|
LTotAB= 2820438 MaxLAS= 6668352 LenRXY= 0
|
|
NonZer= 8654106 LenScr= 13697024 LnRSAI= 6668352
|
|
LnScr1= 10485760 LExtra= 0 Total= 36588408
|
|
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 = 0.6841662154D-02 E2= -0.1436542790D-01
|
|
alpha-beta T2 = 0.6094146688D-01 E2= -0.1534150106D+00
|
|
beta-beta T2 = 0.6841662154D-02 E2= -0.1436542790D-01
|
|
ANorm= 0.1036641110D+01
|
|
E2 = -0.1821458664D+00 EUMP2 = -0.34267424080290D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.34249209494D+03 E(PMP2)= -0.34267424080D+03
|
|
Leave Link 804 at Sat Mar 30 16:46:08 2019, MaxMem= 33554432 cpu: 15.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 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.
|
|
Would need an additional 60293579 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 44 IRICut= 70 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 44 NMatS0= 0 NMatT0= 16 NMatD0= 44 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
MP4(R+Q)= 0.28439015D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 4.8437029D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1771695537
|
|
E3= -0.23322928D-01 EROMP3= -0.34269756373D+03
|
|
E4(SDQ)= -0.25496496D-02 ROMP4(SDQ)= -0.34270011338D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.17702978 E(Corr)= -342.66912472
|
|
NORM(A)= 0.10342335D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 2.3852109D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1818219620
|
|
DE(Corr)= -0.19983129 E(CORR)= -342.69192623 Delta=-2.28D-02
|
|
NORM(A)= 0.10364800D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 2.0370487D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1961842426
|
|
DE(Corr)= -0.20104917 E(CORR)= -342.69314410 Delta=-1.22D-03
|
|
NORM(A)= 0.10447310D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 9.5539553D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2082678773
|
|
DE(Corr)= -0.20481897 E(CORR)= -342.69691391 Delta=-3.77D-03
|
|
NORM(A)= 0.10535239D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 5.7098688D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2071545395
|
|
DE(Corr)= -0.20821755 E(CORR)= -342.70031248 Delta=-3.40D-03
|
|
NORM(A)= 0.10528237D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 8.4482462D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2082326708
|
|
DE(Corr)= -0.20793314 E(CORR)= -342.70002808 Delta= 2.84D-04
|
|
NORM(A)= 0.10536812D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 4.3821292D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2082164486
|
|
DE(Corr)= -0.20822181 E(CORR)= -342.70031674 Delta=-2.89D-04
|
|
NORM(A)= 0.10536712D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.0754678D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2082182287
|
|
DE(Corr)= -0.20821784 E(CORR)= -342.70031277 Delta= 3.97D-06
|
|
NORM(A)= 0.10536723D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 3.5858734D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2082179130
|
|
DE(Corr)= -0.20821795 E(CORR)= -342.70031289 Delta=-1.14D-07
|
|
NORM(A)= 0.10536724D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.3696719D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2082180511
|
|
DE(Corr)= -0.20821799 E(CORR)= -342.70031293 Delta=-4.26D-08
|
|
NORM(A)= 0.10536725D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 3.3639536D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2082180571
|
|
DE(Corr)= -0.20821806 E(CORR)= -342.70031300 Delta=-6.47D-08
|
|
NORM(A)= 0.10536725D+01
|
|
CI/CC converged in 11 iterations to DelEn=-6.47D-08 Conv= 1.00D-07 ErrA1= 3.36D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.90D-02
|
|
Time for triples= 163.08 seconds.
|
|
T4(CCSD)= -0.78209958D-02
|
|
T5(CCSD)= 0.19506317D-03
|
|
CCSD(T)= -0.34270793893D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 16:57:43 2019, MaxMem= 33554432 cpu: 257.3
|
|
(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) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E)
|
|
(E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (A1)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E)
|
|
(E) (E) (A2) (E) (E) (A1) (A2) (A1) (E) (E) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -79.94466 -7.48792 -5.38161 -5.38161 -5.38063
|
|
Alpha occ. eigenvalues -- -0.85352 -0.51984 -0.51984 -0.38890
|
|
Alpha virt. eigenvalues -- 0.11221 0.13725 0.13725 0.22785 0.22785
|
|
Alpha virt. eigenvalues -- 0.26404 0.33345 0.33345 0.33449 0.37212
|
|
Alpha virt. eigenvalues -- 0.37212 0.44120 0.50635 0.60391 0.60391
|
|
Alpha virt. eigenvalues -- 0.74900 0.76310 0.76310 0.84619 0.84619
|
|
Alpha virt. eigenvalues -- 0.93516 0.95638 0.95638 1.02874 1.07747
|
|
Alpha virt. eigenvalues -- 1.07747 1.08700 1.11982 1.22007 1.23905
|
|
Alpha virt. eigenvalues -- 1.23905 1.24301 1.33856 1.33856 1.36369
|
|
Alpha virt. eigenvalues -- 1.37896 1.37896 1.64534 1.67052 1.67052
|
|
Alpha virt. eigenvalues -- 1.78901 1.78901 2.18041 2.18041 2.21098
|
|
Alpha virt. eigenvalues -- 2.21098 2.22610 2.24593 2.44478 2.47540
|
|
Alpha virt. eigenvalues -- 2.47540 2.49041 2.49041 2.49090 2.53941
|
|
Alpha virt. eigenvalues -- 2.67163 2.70826 2.70826 2.81925 2.83156
|
|
Alpha virt. eigenvalues -- 2.83156 2.88430 2.88731 2.90243 2.90243
|
|
Alpha virt. eigenvalues -- 3.04936 3.04936 3.11750 3.14796 3.14796
|
|
Alpha virt. eigenvalues -- 3.16661 3.19722 3.19722 3.23480 3.35444
|
|
Alpha virt. eigenvalues -- 3.35444 3.66573 3.72661 3.72661 3.82235
|
|
Alpha virt. eigenvalues -- 3.84719 3.84719 4.00409 4.00409 4.15836
|
|
Alpha virt. eigenvalues -- 4.15980 4.23358 4.23358 6.08576 6.08576
|
|
Alpha virt. eigenvalues -- 6.10606 6.12089 6.12089 6.15393 6.20816
|
|
Alpha virt. eigenvalues -- 6.27976 6.38062 6.38062 6.49413 6.49413
|
|
Alpha virt. eigenvalues -- 6.64963 6.64963 6.78085 6.82895 6.85195
|
|
Alpha virt. eigenvalues -- 6.85195 7.17561 7.17658 7.17679 7.17679
|
|
Alpha virt. eigenvalues -- 7.27005 7.27005 7.94018 7.98246 7.98246
|
|
Alpha virt. eigenvalues -- 8.23145 8.23145 8.24509 8.30148 8.30148
|
|
Alpha virt. eigenvalues -- 8.32703 8.35188 8.35188 8.55347 8.56081
|
|
Alpha virt. eigenvalues -- 8.56210 8.56210 8.89413 8.89413 8.90216
|
|
Alpha virt. eigenvalues -- 9.02889 9.15953 9.15953 9.38648 9.38648
|
|
Alpha virt. eigenvalues -- 9.41417 9.74874 10.70764 10.70764 16.04274
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -79.94466 -7.48792 -5.38161 -5.38161 -5.38063
|
|
1 1 P 1S 1.00040 0.27215 0.00000 0.00000 -0.00140
|
|
2 2S -0.00512 -0.49146 0.00000 0.00000 0.00364
|
|
3 3S -0.00291 0.54692 0.00000 0.00000 -0.00282
|
|
4 4S -0.00106 -0.03915 0.00000 0.00000 -0.00220
|
|
5 5S 0.00058 0.01712 0.00000 0.00000 0.00159
|
|
6 6S -0.00015 -0.00085 0.00000 0.00000 0.00072
|
|
7 7PX 0.00000 0.00000 1.02286 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 1.02286 0.00000
|
|
9 7PZ -0.00011 0.00516 0.00000 0.00000 1.02287
|
|
10 8PX 0.00000 0.00000 0.13340 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.13340 0.00000
|
|
12 8PZ -0.00005 0.00127 0.00000 0.00000 0.13243
|
|
13 9PX 0.00000 0.00000 0.02028 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.02028 0.00000
|
|
15 9PZ 0.00020 0.00039 0.00000 0.00000 0.01968
|
|
16 10PX 0.00000 0.00000 -0.00399 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00399 0.00000
|
|
18 10PZ -0.00015 -0.00440 0.00000 0.00000 -0.00257
|
|
19 11PX 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
21 11PZ 0.00004 0.00025 0.00000 0.00000 0.00027
|
|
22 12D 0 -0.00001 0.00000 0.00000 0.00000 0.00003
|
|
23 12D+1 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00060 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
27 13D 0 0.00001 -0.00067 0.00000 0.00000 0.00147
|
|
28 13D+1 0.00000 0.00000 0.00112 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00112 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00064 0.00000 0.00000 -0.00166
|
|
33 14D+1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.00105 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
37 15F 0 0.00002 0.00054 0.00000 0.00000 0.00007
|
|
38 15F+1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00003 -0.00059 0.00000 0.00000 0.00011
|
|
44 16F 0 -0.00005 0.00009 0.00000 0.00000 -0.00041
|
|
45 16F+1 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00005 -0.00012 0.00000 0.00000 0.00015
|
|
51 17G 0 0.00001 -0.00004 0.00000 0.00000 -0.00004
|
|
52 17G+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.00003 0.00015 0.00000 0.00000 -0.00012
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
60 2 H 1S -0.00002 -0.00005 0.00000 0.00014 -0.00013
|
|
61 2S 0.00003 -0.00016 0.00000 0.00049 -0.00016
|
|
62 3S -0.00004 -0.00372 0.00000 0.00282 -0.00093
|
|
63 4S 0.00003 0.00020 0.00000 0.00005 -0.00006
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00002 -0.00003 0.00000 -0.00005 0.00004
|
|
66 5PZ -0.00001 0.00004 0.00000 0.00008 -0.00005
|
|
67 6PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
68 6PY -0.00006 0.00023 0.00000 -0.00036 0.00011
|
|
69 6PZ 0.00004 -0.00022 0.00000 0.00013 0.00008
|
|
70 7PX 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
71 7PY 0.00001 0.00136 0.00000 -0.00078 0.00045
|
|
72 7PZ 0.00000 -0.00085 0.00000 0.00044 0.00008
|
|
73 8D 0 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00003 0.00000 -0.00013 0.00006
|
|
76 8D+2 0.00000 0.00003 0.00000 -0.00008 0.00004
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.00005 0.00000 -0.00014 0.00017
|
|
79 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
80 9D-1 -0.00004 0.00022 0.00000 -0.00004 -0.00006
|
|
81 9D+2 -0.00003 0.00011 0.00000 -0.00014 0.00014
|
|
82 9D-2 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
83 10F 0 -0.00001 0.00004 0.00000 -0.00003 0.00003
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00001 0.00004 0.00000 0.00000 -0.00004
|
|
86 10F+2 -0.00001 0.00008 0.00000 -0.00004 0.00003
|
|
87 10F-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
89 10F-3 0.00001 -0.00004 0.00000 0.00003 -0.00005
|
|
90 3 H 1S -0.00002 -0.00005 0.00012 -0.00007 -0.00013
|
|
91 2S 0.00003 -0.00016 0.00042 -0.00024 -0.00016
|
|
92 3S -0.00004 -0.00372 0.00244 -0.00141 -0.00093
|
|
93 4S 0.00003 0.00020 0.00004 -0.00003 -0.00006
|
|
94 5PX 0.00001 -0.00003 -0.00004 0.00002 0.00004
|
|
95 5PY -0.00001 0.00002 0.00002 -0.00001 -0.00002
|
|
96 5PZ -0.00001 0.00004 0.00007 -0.00004 -0.00005
|
|
97 6PX -0.00005 0.00020 -0.00025 0.00019 0.00010
|
|
98 6PY 0.00003 -0.00012 0.00019 -0.00003 -0.00006
|
|
99 6PZ 0.00004 -0.00022 0.00011 -0.00006 0.00008
|
|
100 7PX 0.00001 0.00118 -0.00050 0.00048 0.00039
|
|
101 7PY -0.00001 -0.00068 0.00048 0.00005 -0.00022
|
|
102 7PZ 0.00000 -0.00085 0.00038 -0.00022 0.00008
|
|
103 8D 0 0.00000 0.00001 0.00002 -0.00001 0.00000
|
|
104 8D+1 0.00000 0.00003 -0.00009 0.00006 0.00005
|
|
105 8D-1 0.00000 -0.00002 0.00006 -0.00002 -0.00003
|
|
106 8D+2 0.00000 -0.00002 0.00004 -0.00002 -0.00002
|
|
107 8D-2 0.00000 0.00003 -0.00006 0.00004 0.00003
|
|
108 9D 0 0.00000 -0.00005 -0.00012 0.00007 0.00017
|
|
109 9D+1 -0.00004 0.00019 -0.00002 0.00003 -0.00005
|
|
110 9D-1 0.00002 -0.00011 0.00003 0.00001 0.00003
|
|
111 9D+2 0.00002 -0.00005 -0.00001 -0.00017 -0.00007
|
|
112 9D-2 -0.00003 0.00009 -0.00015 -0.00001 0.00012
|
|
113 10F 0 -0.00001 0.00004 -0.00002 0.00001 0.00003
|
|
114 10F+1 0.00000 0.00004 0.00000 0.00000 -0.00003
|
|
115 10F-1 0.00000 -0.00002 0.00000 0.00000 0.00002
|
|
116 10F+2 0.00001 -0.00004 0.00001 -0.00003 -0.00002
|
|
117 10F-2 -0.00001 0.00007 -0.00004 0.00001 0.00003
|
|
118 10F+3 0.00000 0.00000 0.00002 0.00004 0.00000
|
|
119 10F-3 0.00001 -0.00004 0.00003 -0.00002 -0.00005
|
|
120 4 H 1S -0.00002 -0.00005 -0.00012 -0.00007 -0.00013
|
|
121 2S 0.00003 -0.00016 -0.00042 -0.00024 -0.00016
|
|
122 3S -0.00004 -0.00372 -0.00244 -0.00141 -0.00093
|
|
123 4S 0.00003 0.00020 -0.00004 -0.00003 -0.00006
|
|
124 5PX -0.00001 0.00003 -0.00004 -0.00002 -0.00004
|
|
125 5PY -0.00001 0.00002 -0.00002 -0.00001 -0.00002
|
|
126 5PZ -0.00001 0.00004 -0.00007 -0.00004 -0.00005
|
|
127 6PX 0.00005 -0.00020 -0.00025 -0.00019 -0.00010
|
|
128 6PY 0.00003 -0.00012 -0.00019 -0.00003 -0.00006
|
|
129 6PZ 0.00004 -0.00022 -0.00011 -0.00006 0.00008
|
|
130 7PX -0.00001 -0.00118 -0.00050 -0.00048 -0.00039
|
|
131 7PY -0.00001 -0.00068 -0.00048 0.00005 -0.00022
|
|
132 7PZ 0.00000 -0.00085 -0.00038 -0.00022 0.00008
|
|
133 8D 0 0.00000 0.00001 -0.00002 -0.00001 0.00000
|
|
134 8D+1 0.00000 -0.00003 -0.00009 -0.00006 -0.00005
|
|
135 8D-1 0.00000 -0.00002 -0.00006 -0.00002 -0.00003
|
|
136 8D+2 0.00000 -0.00002 -0.00004 -0.00002 -0.00002
|
|
137 8D-2 0.00000 -0.00003 -0.00006 -0.00004 -0.00003
|
|
138 9D 0 0.00000 -0.00005 0.00012 0.00007 0.00017
|
|
139 9D+1 0.00004 -0.00019 -0.00002 -0.00003 0.00005
|
|
140 9D-1 0.00002 -0.00011 -0.00003 0.00001 0.00003
|
|
141 9D+2 0.00002 -0.00005 0.00001 -0.00017 -0.00007
|
|
142 9D-2 0.00003 -0.00009 -0.00015 0.00001 -0.00012
|
|
143 10F 0 -0.00001 0.00004 0.00002 0.00001 0.00003
|
|
144 10F+1 0.00000 -0.00004 0.00000 0.00000 0.00003
|
|
145 10F-1 0.00000 -0.00002 0.00000 0.00000 0.00002
|
|
146 10F+2 0.00001 -0.00004 -0.00001 -0.00003 -0.00002
|
|
147 10F-2 0.00001 -0.00007 -0.00004 -0.00001 -0.00003
|
|
148 10F+3 0.00000 0.00000 0.00002 -0.00004 0.00000
|
|
149 10F-3 0.00001 -0.00004 -0.00003 -0.00002 -0.00005
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.85352 -0.51984 -0.51984 -0.38890 0.11221
|
|
1 1 P 1S 0.06245 0.00000 0.00000 0.03010 0.02750
|
|
2 2S -0.12322 0.00000 0.00000 -0.06096 -0.05289
|
|
3 3S 0.33282 0.00000 0.00000 0.17088 0.16064
|
|
4 4S 0.19630 0.00000 0.00000 0.11539 -0.06428
|
|
5 5S 0.49954 0.00000 0.00000 0.29263 0.49041
|
|
6 6S 0.14564 0.00000 0.00000 0.25092 4.30193
|
|
7 7PX 0.00000 0.00000 -0.17303 0.00000 0.00000
|
|
8 7PY 0.00000 -0.17303 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04679 0.00000 0.00000 -0.19960 0.05001
|
|
10 8PX 0.00000 0.00000 -0.00964 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00964 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00430 0.00000 0.00000 -0.00846 0.00711
|
|
13 9PX 0.00000 0.00000 0.21535 0.00000 0.00000
|
|
14 9PY 0.00000 0.21535 0.00000 0.00000 0.00000
|
|
15 9PZ -0.05017 0.00000 0.00000 0.25748 -0.05293
|
|
16 10PX 0.00000 0.00000 0.26136 0.00000 0.00000
|
|
17 10PY 0.00000 0.26136 0.00000 0.00000 0.00000
|
|
18 10PZ -0.04558 0.00000 0.00000 0.38888 -0.75616
|
|
19 11PX 0.00000 0.00000 0.06777 0.00000 0.00000
|
|
20 11PY 0.00000 0.06777 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00030 0.00000 0.00000 0.21480 -1.59097
|
|
22 12D 0 0.00208 0.00000 0.00000 -0.00085 0.04905
|
|
23 12D+1 0.00000 0.00000 -0.02668 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.02668 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.02097 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.02097 0.00000 0.00000
|
|
27 13D 0 -0.00392 0.00000 0.00000 0.00051 -0.00897
|
|
28 13D+1 0.00000 0.00000 -0.04200 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.04200 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.03261 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.03261 0.00000 0.00000
|
|
32 14D 0 -0.00085 0.00000 0.00000 -0.00013 0.00304
|
|
33 14D+1 0.00000 0.00000 -0.02928 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.02928 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.02228 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.02228 0.00000 0.00000
|
|
37 15F 0 0.00555 0.00000 0.00000 -0.00710 0.07738
|
|
38 15F+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00303 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00303 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00617 0.00000 0.00000 0.00335 -0.08206
|
|
44 16F 0 0.00535 0.00000 0.00000 -0.00424 0.00176
|
|
45 16F+1 0.00000 0.00000 0.00234 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00234 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00885 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00885 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00585 0.00000 0.00000 0.00361 -0.00220
|
|
51 17G 0 -0.00165 0.00000 0.00000 0.00073 -0.00878
|
|
52 17G+1 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00101 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.00075 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00322 0.00000 0.00000 -0.00114 0.00891
|
|
58 17G+4 0.00000 0.00055 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.00055 0.00000 0.00000
|
|
60 2 H 1S 0.02971 0.05856 0.00000 -0.02126 -0.00156
|
|
61 2S 0.07742 0.15676 0.00000 -0.05624 0.00181
|
|
62 3S 0.10167 0.27241 0.00000 -0.09702 -0.43667
|
|
63 4S 0.01720 0.11744 0.00000 -0.04250 -1.81137
|
|
64 5PX 0.00000 0.00000 0.00093 0.00000 0.00000
|
|
65 5PY -0.00195 -0.00203 0.00000 0.00090 0.00288
|
|
66 5PZ 0.00117 0.00193 0.00000 0.00067 0.00065
|
|
67 6PX 0.00000 0.00000 0.00378 0.00000 0.00000
|
|
68 6PY -0.00809 -0.01026 0.00000 0.00533 -0.03162
|
|
69 6PZ 0.00440 0.00914 0.00000 0.00271 0.00317
|
|
70 7PX 0.00000 0.00000 0.00731 0.00000 0.00000
|
|
71 7PY -0.00812 -0.01803 0.00000 0.00453 0.31210
|
|
72 7PZ 0.00485 0.01726 0.00000 0.00631 -0.12742
|
|
73 8D 0 -0.00008 0.00007 0.00000 0.00030 -0.00063
|
|
74 8D+1 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
75 8D-1 -0.00045 -0.00092 0.00000 -0.00009 -0.00212
|
|
76 8D+2 -0.00039 -0.00063 0.00000 0.00023 -0.00258
|
|
77 8D-2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
78 9D 0 -0.00041 0.00044 0.00000 0.00152 0.00445
|
|
79 9D+1 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
80 9D-1 -0.00140 -0.00249 0.00000 -0.00045 0.01884
|
|
81 9D+2 -0.00124 -0.00091 0.00000 0.00089 0.01937
|
|
82 9D-2 0.00000 0.00000 -0.00177 0.00000 0.00000
|
|
83 10F 0 -0.00016 0.00009 0.00000 0.00008 0.00082
|
|
84 10F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
85 10F-1 0.00005 -0.00006 0.00000 -0.00020 0.00013
|
|
86 10F+2 -0.00014 0.00020 0.00000 0.00001 0.00092
|
|
87 10F-2 0.00000 0.00000 -0.00017 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
89 10F-3 0.00016 -0.00016 0.00000 -0.00012 -0.00086
|
|
90 3 H 1S 0.02971 -0.02928 0.05072 -0.02126 -0.00156
|
|
91 2S 0.07742 -0.07838 0.13576 -0.05624 0.00181
|
|
92 3S 0.10167 -0.13621 0.23591 -0.09702 -0.43667
|
|
93 4S 0.01720 -0.05872 0.10171 -0.04250 -1.81137
|
|
94 5PX -0.00169 0.00128 -0.00129 0.00078 0.00249
|
|
95 5PY 0.00097 0.00019 0.00128 -0.00045 -0.00144
|
|
96 5PZ 0.00117 -0.00097 0.00167 0.00067 0.00065
|
|
97 6PX -0.00701 0.00608 -0.00675 0.00462 -0.02738
|
|
98 6PY 0.00405 0.00027 0.00608 -0.00267 0.01581
|
|
99 6PZ 0.00440 -0.00457 0.00792 0.00271 0.00317
|
|
100 7PX -0.00703 0.01097 -0.01170 0.00392 0.27028
|
|
101 7PY 0.00406 0.00097 0.01097 -0.00227 -0.15605
|
|
102 7PZ 0.00485 -0.00863 0.01494 0.00631 -0.12742
|
|
103 8D 0 -0.00008 -0.00003 0.00006 0.00030 -0.00063
|
|
104 8D+1 -0.00039 0.00047 -0.00065 -0.00008 -0.00184
|
|
105 8D-1 0.00022 -0.00011 0.00047 0.00005 0.00106
|
|
106 8D+2 0.00020 -0.00035 0.00016 -0.00012 0.00129
|
|
107 8D-2 -0.00034 0.00016 -0.00054 0.00020 -0.00224
|
|
108 9D 0 -0.00041 -0.00022 0.00038 0.00152 0.00445
|
|
109 9D+1 -0.00122 0.00123 -0.00178 -0.00039 0.01632
|
|
110 9D-1 0.00070 -0.00036 0.00123 0.00023 -0.00942
|
|
111 9D+2 0.00062 -0.00156 -0.00037 -0.00045 -0.00969
|
|
112 9D-2 -0.00108 -0.00037 -0.00113 0.00077 0.01678
|
|
113 10F 0 -0.00016 -0.00005 0.00008 0.00008 0.00082
|
|
114 10F+1 0.00004 0.00001 -0.00006 -0.00018 0.00011
|
|
115 10F-1 -0.00002 -0.00005 0.00001 0.00010 -0.00006
|
|
116 10F+2 0.00007 -0.00007 -0.00016 0.00000 -0.00046
|
|
117 10F-2 -0.00012 -0.00016 0.00011 0.00001 0.00080
|
|
118 10F+3 0.00000 0.00024 0.00014 0.00000 0.00000
|
|
119 10F-3 0.00016 0.00008 -0.00014 -0.00012 -0.00086
|
|
120 4 H 1S 0.02971 -0.02928 -0.05072 -0.02126 -0.00156
|
|
121 2S 0.07742 -0.07838 -0.13576 -0.05624 0.00181
|
|
122 3S 0.10167 -0.13621 -0.23591 -0.09702 -0.43667
|
|
123 4S 0.01720 -0.05872 -0.10171 -0.04250 -1.81137
|
|
124 5PX 0.00169 -0.00128 -0.00129 -0.00078 -0.00249
|
|
125 5PY 0.00097 0.00019 -0.00128 -0.00045 -0.00144
|
|
126 5PZ 0.00117 -0.00097 -0.00167 0.00067 0.00065
|
|
127 6PX 0.00701 -0.00608 -0.00675 -0.00462 0.02738
|
|
128 6PY 0.00405 0.00027 -0.00608 -0.00267 0.01581
|
|
129 6PZ 0.00440 -0.00457 -0.00792 0.00271 0.00317
|
|
130 7PX 0.00703 -0.01097 -0.01170 -0.00392 -0.27028
|
|
131 7PY 0.00406 0.00097 -0.01097 -0.00227 -0.15605
|
|
132 7PZ 0.00485 -0.00863 -0.01494 0.00631 -0.12742
|
|
133 8D 0 -0.00008 -0.00003 -0.00006 0.00030 -0.00063
|
|
134 8D+1 0.00039 -0.00047 -0.00065 0.00008 0.00184
|
|
135 8D-1 0.00022 -0.00011 -0.00047 0.00005 0.00106
|
|
136 8D+2 0.00020 -0.00035 -0.00016 -0.00012 0.00129
|
|
137 8D-2 0.00034 -0.00016 -0.00054 -0.00020 0.00224
|
|
138 9D 0 -0.00041 -0.00022 -0.00038 0.00152 0.00445
|
|
139 9D+1 0.00122 -0.00123 -0.00178 0.00039 -0.01632
|
|
140 9D-1 0.00070 -0.00036 -0.00123 0.00023 -0.00942
|
|
141 9D+2 0.00062 -0.00156 0.00037 -0.00045 -0.00969
|
|
142 9D-2 0.00108 0.00037 -0.00113 -0.00077 -0.01678
|
|
143 10F 0 -0.00016 -0.00005 -0.00008 0.00008 0.00082
|
|
144 10F+1 -0.00004 -0.00001 -0.00006 0.00018 -0.00011
|
|
145 10F-1 -0.00002 -0.00005 -0.00001 0.00010 -0.00006
|
|
146 10F+2 0.00007 -0.00007 0.00016 0.00000 -0.00046
|
|
147 10F-2 0.00012 0.00016 0.00011 -0.00001 -0.00080
|
|
148 10F+3 0.00000 -0.00024 0.00014 0.00000 0.00000
|
|
149 10F-3 0.00016 0.00008 0.00014 -0.00012 -0.00086
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.13725 0.13725 0.22785 0.22785 0.26404
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01439
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02181
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.09972
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.41225
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.75620
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.29857
|
|
7 7PX 0.00000 -0.10634 0.06845 0.00000 0.00000
|
|
8 7PY 0.10634 0.00000 0.00000 0.06845 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.08444
|
|
10 8PX 0.00000 -0.01341 -0.02262 0.00000 0.00000
|
|
11 8PY 0.01341 0.00000 0.00000 -0.02262 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.03703
|
|
13 9PX 0.00000 0.14790 0.02395 0.00000 0.00000
|
|
14 9PY -0.14790 0.00000 0.00000 0.02395 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.07337
|
|
16 10PX 0.00000 0.58231 -1.31027 0.00000 0.00000
|
|
17 10PY -0.58231 0.00000 0.00000 -1.31027 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.65634
|
|
19 11PX 0.00000 1.87376 0.29178 0.00000 0.00000
|
|
20 11PY -1.87376 0.00000 0.00000 0.29178 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -1.63448
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.23981
|
|
23 12D+1 0.00000 -0.32720 0.27457 0.00000 0.00000
|
|
24 12D-1 0.32720 0.00000 0.00000 0.27457 0.00000
|
|
25 12D+2 0.15810 0.00000 0.00000 0.28280 0.00000
|
|
26 12D-2 0.00000 -0.15810 0.28280 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.01624
|
|
28 13D+1 0.00000 0.00291 0.14135 0.00000 0.00000
|
|
29 13D-1 -0.00291 0.00000 0.00000 0.14135 0.00000
|
|
30 13D+2 0.00033 0.00000 0.00000 0.09530 0.00000
|
|
31 13D-2 0.00000 -0.00033 0.09530 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.01708
|
|
33 14D+1 0.00000 0.03332 0.00845 0.00000 0.00000
|
|
34 14D-1 -0.03332 0.00000 0.00000 0.00845 0.00000
|
|
35 14D+2 -0.03071 0.00000 0.00000 0.01250 0.00000
|
|
36 14D-2 0.00000 0.03071 0.01250 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.09012
|
|
38 15F+1 0.00000 0.03935 -0.00236 0.00000 0.00000
|
|
39 15F-1 -0.03935 0.00000 0.00000 -0.00236 0.00000
|
|
40 15F+2 -0.07326 0.00000 0.00000 -0.05102 0.00000
|
|
41 15F-2 0.00000 0.07326 -0.05102 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.10355
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01767
|
|
45 16F+1 0.00000 -0.00356 -0.00574 0.00000 0.00000
|
|
46 16F-1 0.00356 0.00000 0.00000 -0.00574 0.00000
|
|
47 16F+2 0.00650 0.00000 0.00000 -0.01889 0.00000
|
|
48 16F-2 0.00000 -0.00650 -0.01889 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.01681
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.01581
|
|
52 17G+1 0.00000 -0.00077 -0.00974 0.00000 0.00000
|
|
53 17G-1 0.00077 0.00000 0.00000 -0.00974 0.00000
|
|
54 17G+2 0.00472 0.00000 0.00000 0.00007 0.00000
|
|
55 17G-2 0.00000 -0.00472 0.00007 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.03179
|
|
58 17G+4 -0.00219 0.00000 0.00000 -0.00965 0.00000
|
|
59 17G-4 0.00000 -0.00219 0.00965 0.00000 0.00000
|
|
60 2 H 1S 0.02736 0.00000 0.00000 -0.02727 -0.01588
|
|
61 2S 0.05882 0.00000 0.00000 0.00813 0.01128
|
|
62 3S 0.66982 0.00000 0.00000 -0.00690 0.21334
|
|
63 4S 1.96184 0.00000 0.00000 1.74002 0.04331
|
|
64 5PX 0.00000 -0.00144 -0.00392 0.00000 0.00000
|
|
65 5PY -0.00055 0.00000 0.00000 -0.00339 0.00534
|
|
66 5PZ 0.00124 0.00000 0.00000 -0.00054 0.00187
|
|
67 6PX 0.00000 0.02064 0.01978 0.00000 0.00000
|
|
68 6PY 0.00671 0.00000 0.00000 0.03661 -0.02707
|
|
69 6PZ -0.01559 0.00000 0.00000 -0.01144 -0.01083
|
|
70 7PX 0.00000 -0.04322 -0.03326 0.00000 0.00000
|
|
71 7PY -0.23960 0.00000 0.00000 -0.35081 -0.17339
|
|
72 7PZ 0.14249 0.00000 0.00000 0.23316 0.20784
|
|
73 8D 0 0.00086 0.00000 0.00000 -0.00049 0.00082
|
|
74 8D+1 0.00000 -0.00083 -0.00132 0.00000 0.00000
|
|
75 8D-1 0.00105 0.00000 0.00000 0.00586 0.00268
|
|
76 8D+2 0.00104 0.00000 0.00000 0.00386 0.00175
|
|
77 8D-2 0.00000 -0.00129 0.00006 0.00000 0.00000
|
|
78 9D 0 -0.00816 0.00000 0.00000 0.00469 -0.00454
|
|
79 9D+1 0.00000 0.00821 0.00736 0.00000 0.00000
|
|
80 9D-1 -0.01650 0.00000 0.00000 -0.04216 -0.02777
|
|
81 9D+2 -0.01696 0.00000 0.00000 -0.02642 -0.02002
|
|
82 9D-2 0.00000 0.00514 -0.00290 0.00000 0.00000
|
|
83 10F 0 -0.00076 0.00000 0.00000 0.00025 0.00029
|
|
84 10F+1 0.00000 0.00029 0.00023 0.00000 0.00000
|
|
85 10F-1 -0.00008 0.00000 0.00000 -0.00064 0.00065
|
|
86 10F+2 -0.00109 0.00000 0.00000 -0.00047 0.00028
|
|
87 10F-2 0.00000 -0.00043 -0.00092 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00030 0.00009 0.00000 0.00000
|
|
89 10F-3 0.00094 0.00000 0.00000 -0.00030 -0.00021
|
|
90 3 H 1S -0.01368 -0.02370 -0.02361 0.01363 -0.01588
|
|
91 2S -0.02941 -0.05094 0.00704 -0.00407 0.01128
|
|
92 3S -0.33491 -0.58008 -0.00598 0.00345 0.21334
|
|
93 4S -0.98092 -1.69900 1.50691 -0.87001 0.04331
|
|
94 5PX 0.00086 0.00005 -0.00352 -0.00023 0.00462
|
|
95 5PY 0.00094 -0.00086 -0.00023 -0.00379 -0.00267
|
|
96 5PZ -0.00062 -0.00108 -0.00047 0.00027 0.00187
|
|
97 6PX -0.01184 0.00012 0.03240 -0.00729 -0.02344
|
|
98 6PY -0.01380 0.01184 -0.00729 0.02399 0.01353
|
|
99 6PZ 0.00779 0.01350 -0.00991 0.00572 -0.01083
|
|
100 7PX 0.12247 0.16890 -0.27142 0.13751 -0.15016
|
|
101 7PY -0.02748 -0.12247 0.13751 -0.11265 0.08669
|
|
102 7PZ -0.07125 -0.12340 0.20192 -0.11658 0.20784
|
|
103 8D 0 -0.00043 -0.00074 -0.00043 0.00025 0.00082
|
|
104 8D+1 -0.00010 -0.00100 0.00406 -0.00311 0.00232
|
|
105 8D-1 0.00089 0.00010 -0.00311 0.00047 -0.00134
|
|
106 8D+2 0.00123 -0.00011 -0.00165 0.00101 -0.00087
|
|
107 8D-2 0.00011 -0.00110 0.00291 -0.00165 0.00151
|
|
108 9D 0 0.00408 0.00707 0.00406 -0.00235 -0.00454
|
|
109 9D+1 0.00359 0.01443 -0.02978 0.02144 -0.02405
|
|
110 9D-1 -0.01028 -0.00359 0.02144 -0.00502 0.01389
|
|
111 9D+2 -0.00810 -0.00512 0.01018 -0.00878 0.01001
|
|
112 9D-2 0.00512 0.01401 -0.02054 0.01018 -0.01734
|
|
113 10F 0 0.00038 0.00065 0.00022 -0.00013 0.00029
|
|
114 10F+1 -0.00009 0.00013 -0.00042 0.00038 0.00057
|
|
115 10F-1 -0.00024 0.00009 0.00038 0.00001 -0.00033
|
|
116 10F+2 0.00005 -0.00066 -0.00020 -0.00081 -0.00014
|
|
117 10F-2 0.00066 0.00071 -0.00058 -0.00020 0.00024
|
|
118 10F+3 0.00026 -0.00015 -0.00004 -0.00008 0.00000
|
|
119 10F-3 -0.00047 -0.00081 -0.00026 0.00015 -0.00021
|
|
120 4 H 1S -0.01368 0.02370 0.02361 0.01363 -0.01588
|
|
121 2S -0.02941 0.05094 -0.00704 -0.00407 0.01128
|
|
122 3S -0.33491 0.58008 0.00598 0.00345 0.21334
|
|
123 4S -0.98092 1.69900 -1.50691 -0.87001 0.04331
|
|
124 5PX -0.00086 0.00005 -0.00352 0.00023 -0.00462
|
|
125 5PY 0.00094 0.00086 0.00023 -0.00379 -0.00267
|
|
126 5PZ -0.00062 0.00108 0.00047 0.00027 0.00187
|
|
127 6PX 0.01184 0.00012 0.03240 0.00729 0.02344
|
|
128 6PY -0.01380 -0.01184 0.00729 0.02399 0.01353
|
|
129 6PZ 0.00779 -0.01350 0.00991 0.00572 -0.01083
|
|
130 7PX -0.12247 0.16890 -0.27142 -0.13751 0.15016
|
|
131 7PY -0.02748 0.12247 -0.13751 -0.11265 0.08669
|
|
132 7PZ -0.07125 0.12340 -0.20192 -0.11658 0.20784
|
|
133 8D 0 -0.00043 0.00074 0.00043 0.00025 0.00082
|
|
134 8D+1 0.00010 -0.00100 0.00406 0.00311 -0.00232
|
|
135 8D-1 0.00089 -0.00010 0.00311 0.00047 -0.00134
|
|
136 8D+2 0.00123 0.00011 0.00165 0.00101 -0.00087
|
|
137 8D-2 -0.00011 -0.00110 0.00291 0.00165 -0.00151
|
|
138 9D 0 0.00408 -0.00707 -0.00406 -0.00235 -0.00454
|
|
139 9D+1 -0.00359 0.01443 -0.02978 -0.02144 0.02405
|
|
140 9D-1 -0.01028 0.00359 -0.02144 -0.00502 0.01389
|
|
141 9D+2 -0.00810 0.00512 -0.01018 -0.00878 0.01001
|
|
142 9D-2 -0.00512 0.01401 -0.02054 -0.01018 0.01734
|
|
143 10F 0 0.00038 -0.00065 -0.00022 -0.00013 0.00029
|
|
144 10F+1 0.00009 0.00013 -0.00042 -0.00038 -0.00057
|
|
145 10F-1 -0.00024 -0.00009 -0.00038 0.00001 -0.00033
|
|
146 10F+2 0.00005 0.00066 0.00020 -0.00081 -0.00014
|
|
147 10F-2 -0.00066 0.00071 -0.00058 0.00020 -0.00024
|
|
148 10F+3 -0.00026 -0.00015 -0.00004 0.00008 0.00000
|
|
149 10F-3 -0.00047 0.00081 0.00026 0.00015 -0.00021
|
|
16 17 18 19 20
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.33345 0.33345 0.33449 0.37212 0.37212
|
|
1 1 P 1S 0.00000 0.00000 0.00068 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00389 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00811 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.05516 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.06106 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.64864 0.00000 0.00000
|
|
7 7PX -0.00107 0.00000 0.00000 0.00000 0.11344
|
|
8 7PY 0.00000 -0.00107 0.00000 -0.11344 0.00000
|
|
9 7PZ 0.00000 0.00000 0.01908 0.00000 0.00000
|
|
10 8PX 0.00320 0.00000 0.00000 0.00000 -0.02665
|
|
11 8PY 0.00000 0.00320 0.00000 0.02665 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.00724 0.00000 0.00000
|
|
13 9PX -0.01221 0.00000 0.00000 0.00000 -0.15935
|
|
14 9PY 0.00000 -0.01221 0.00000 0.15935 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02474 0.00000 0.00000
|
|
16 10PX 0.06451 0.00000 0.00000 0.00000 1.22448
|
|
17 10PY 0.00000 0.06451 0.00000 -1.22448 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.47200 0.00000 0.00000
|
|
19 11PX -0.24403 0.00000 0.00000 0.00000 3.22312
|
|
20 11PY 0.00000 -0.24403 0.00000 -3.22312 0.00000
|
|
21 11PZ 0.00000 0.00000 0.15293 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.87267 0.00000 0.00000
|
|
23 12D+1 -0.54042 0.00000 0.00000 0.00000 -1.90100
|
|
24 12D-1 0.00000 -0.54042 0.00000 1.90100 0.00000
|
|
25 12D+2 0.00000 0.78096 0.00000 1.20495 0.00000
|
|
26 12D-2 0.78096 0.00000 0.00000 0.00000 -1.20495
|
|
27 13D 0 0.00000 0.00000 -0.07178 0.00000 0.00000
|
|
28 13D+1 0.03700 0.00000 0.00000 0.00000 -0.27195
|
|
29 13D-1 0.00000 0.03700 0.00000 0.27195 0.00000
|
|
30 13D+2 0.00000 -0.06181 0.00000 0.22200 0.00000
|
|
31 13D-2 -0.06181 0.00000 0.00000 0.00000 -0.22200
|
|
32 14D 0 0.00000 0.00000 0.12948 0.00000 0.00000
|
|
33 14D+1 -0.07909 0.00000 0.00000 0.00000 -0.03689
|
|
34 14D-1 0.00000 -0.07909 0.00000 0.03689 0.00000
|
|
35 14D+2 0.00000 0.10385 0.00000 0.01992 0.00000
|
|
36 14D-2 0.10385 0.00000 0.00000 0.00000 -0.01992
|
|
37 15F 0 0.00000 0.00000 0.00475 0.00000 0.00000
|
|
38 15F+1 0.03398 0.00000 0.00000 0.00000 0.20159
|
|
39 15F-1 0.00000 0.03398 0.00000 -0.20159 0.00000
|
|
40 15F+2 0.00000 -0.04727 0.00000 -0.37139 0.00000
|
|
41 15F-2 -0.04727 0.00000 0.00000 0.00000 0.37139
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.02822 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00542 0.00000 0.00000
|
|
45 16F+1 -0.00146 0.00000 0.00000 0.00000 -0.00038
|
|
46 16F-1 0.00000 -0.00146 0.00000 0.00038 0.00000
|
|
47 16F+2 0.00000 0.00473 0.00000 -0.00630 0.00000
|
|
48 16F-2 0.00473 0.00000 0.00000 0.00000 0.00630
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.00951 0.00000 0.00000
|
|
52 17G+1 -0.00122 0.00000 0.00000 0.00000 0.00682
|
|
53 17G-1 0.00000 -0.00122 0.00000 -0.00682 0.00000
|
|
54 17G+2 0.00000 0.00006 0.00000 0.02531 0.00000
|
|
55 17G-2 0.00006 0.00000 0.00000 0.00000 -0.02531
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00913 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00174 0.00000 -0.01351 0.00000
|
|
59 17G-4 -0.00174 0.00000 0.00000 0.00000 -0.01351
|
|
60 2 H 1S 0.00000 -0.00178 -0.00893 -0.02835 0.00000
|
|
61 2S 0.00000 0.00387 0.00334 -0.16859 0.00000
|
|
62 3S 0.00000 0.00145 -0.32349 2.05531 0.00000
|
|
63 4S 0.00000 0.19736 -0.01209 3.47968 0.00000
|
|
64 5PX 0.01070 0.00000 0.00000 0.00000 -0.00869
|
|
65 5PY 0.00000 -0.00430 -0.00753 -0.00050 0.00000
|
|
66 5PZ 0.00000 -0.00500 -0.00561 0.00748 0.00000
|
|
67 6PX -0.01223 0.00000 0.00000 0.00000 0.03916
|
|
68 6PY 0.00000 0.00574 0.01765 0.00815 0.00000
|
|
69 6PZ 0.00000 0.00389 0.00076 -0.03065 0.00000
|
|
70 7PX 0.05279 0.00000 0.00000 0.00000 -0.17433
|
|
71 7PY 0.00000 -0.02467 0.02877 -0.99754 0.00000
|
|
72 7PZ 0.00000 -0.02283 -0.09680 0.64046 0.00000
|
|
73 8D 0 0.00000 -0.00269 -0.00180 0.00342 0.00000
|
|
74 8D+1 0.00168 0.00000 0.00000 0.00000 -0.00471
|
|
75 8D-1 0.00000 0.00027 0.00122 0.00584 0.00000
|
|
76 8D+2 0.00000 -0.00069 -0.00240 0.00665 0.00000
|
|
77 8D-2 -0.00410 0.00000 0.00000 0.00000 -0.00350
|
|
78 9D 0 0.00000 0.00608 0.00274 -0.02524 0.00000
|
|
79 9D+1 -0.00231 0.00000 0.00000 0.00000 0.02456
|
|
80 9D-1 0.00000 0.00119 0.00726 -0.06822 0.00000
|
|
81 9D+2 0.00000 0.00296 0.01223 -0.06926 0.00000
|
|
82 9D-2 0.01093 0.00000 0.00000 0.00000 0.02006
|
|
83 10F 0 0.00000 -0.00142 -0.00070 -0.00373 0.00000
|
|
84 10F+1 0.00125 0.00000 0.00000 0.00000 0.00024
|
|
85 10F-1 0.00000 0.00327 0.00434 -0.00110 0.00000
|
|
86 10F+2 0.00000 0.00044 0.00093 -0.00595 0.00000
|
|
87 10F-2 -0.00471 0.00000 0.00000 0.00000 -0.00105
|
|
88 10F+3 -0.00351 0.00000 0.00000 0.00000 0.00093
|
|
89 10F-3 0.00000 0.00107 0.00154 0.00450 0.00000
|
|
90 3 H 1S -0.00154 0.00089 -0.00893 0.01418 0.02455
|
|
91 2S 0.00335 -0.00193 0.00334 0.08430 0.14601
|
|
92 3S 0.00126 -0.00073 -0.32349 -1.02766 -1.77995
|
|
93 4S 0.17092 -0.09868 -0.01209 -1.73984 -3.01349
|
|
94 5PX -0.00055 0.00649 -0.00652 0.00398 -0.00180
|
|
95 5PY 0.00649 0.00695 0.00376 0.00639 -0.00398
|
|
96 5PZ -0.00433 0.00250 -0.00561 -0.00374 -0.00648
|
|
97 6PX 0.00124 -0.00778 0.01529 -0.02049 0.00368
|
|
98 6PY -0.00778 -0.00774 -0.00883 -0.02734 0.02049
|
|
99 6PZ 0.00337 -0.00195 0.00076 0.01533 0.02654
|
|
100 7PX -0.00530 0.03354 0.02492 0.50743 0.70457
|
|
101 7PY 0.03354 0.03343 -0.01438 -0.11864 -0.50743
|
|
102 7PZ -0.01977 0.01141 -0.09680 -0.32023 -0.55465
|
|
103 8D 0 -0.00233 0.00135 -0.00180 -0.00171 -0.00296
|
|
104 8D+1 0.00062 0.00061 0.00105 -0.00049 -0.00556
|
|
105 8D-1 0.00061 0.00133 -0.00061 0.00499 0.00049
|
|
106 8D+2 -0.00148 -0.00325 0.00120 0.00429 0.00137
|
|
107 8D-2 -0.00154 -0.00148 -0.00208 -0.00137 -0.00586
|
|
108 9D 0 0.00527 -0.00304 0.00274 0.01262 0.02186
|
|
109 9D+1 0.00031 -0.00152 0.00628 0.01891 0.05731
|
|
110 9D-1 -0.00152 -0.00144 -0.00363 -0.03547 -0.01891
|
|
111 9D+2 0.00345 0.00893 -0.00611 -0.03236 -0.02130
|
|
112 9D-2 0.00495 0.00345 0.01059 0.02130 0.05696
|
|
113 10F 0 -0.00123 0.00071 -0.00070 0.00187 0.00323
|
|
114 10F+1 0.00276 -0.00087 0.00376 0.00037 0.00089
|
|
115 10F-1 -0.00087 0.00175 -0.00217 -0.00046 -0.00037
|
|
116 10F+2 -0.00223 -0.00342 -0.00047 -0.00070 -0.00303
|
|
117 10F-2 -0.00085 -0.00223 0.00081 0.00303 0.00420
|
|
118 10F+3 0.00175 0.00304 0.00000 0.00080 -0.00046
|
|
119 10F-3 0.00093 -0.00054 0.00154 -0.00225 -0.00390
|
|
120 4 H 1S 0.00154 0.00089 -0.00893 0.01418 -0.02455
|
|
121 2S -0.00335 -0.00193 0.00334 0.08430 -0.14601
|
|
122 3S -0.00126 -0.00073 -0.32349 -1.02766 1.77995
|
|
123 4S -0.17092 -0.09868 -0.01209 -1.73984 3.01349
|
|
124 5PX -0.00055 -0.00649 0.00652 -0.00398 -0.00180
|
|
125 5PY -0.00649 0.00695 0.00376 0.00639 0.00398
|
|
126 5PZ 0.00433 0.00250 -0.00561 -0.00374 0.00648
|
|
127 6PX 0.00124 0.00778 -0.01529 0.02049 0.00368
|
|
128 6PY 0.00778 -0.00774 -0.00883 -0.02734 -0.02049
|
|
129 6PZ -0.00337 -0.00195 0.00076 0.01533 -0.02654
|
|
130 7PX -0.00530 -0.03354 -0.02492 -0.50743 0.70457
|
|
131 7PY -0.03354 0.03343 -0.01438 -0.11864 0.50743
|
|
132 7PZ 0.01977 0.01141 -0.09680 -0.32023 0.55465
|
|
133 8D 0 0.00233 0.00135 -0.00180 -0.00171 0.00296
|
|
134 8D+1 0.00062 -0.00061 -0.00105 0.00049 -0.00556
|
|
135 8D-1 -0.00061 0.00133 -0.00061 0.00499 -0.00049
|
|
136 8D+2 0.00148 -0.00325 0.00120 0.00429 -0.00137
|
|
137 8D-2 -0.00154 0.00148 0.00208 0.00137 -0.00586
|
|
138 9D 0 -0.00527 -0.00304 0.00274 0.01262 -0.02186
|
|
139 9D+1 0.00031 0.00152 -0.00628 -0.01891 0.05731
|
|
140 9D-1 0.00152 -0.00144 -0.00363 -0.03547 0.01891
|
|
141 9D+2 -0.00345 0.00893 -0.00611 -0.03236 0.02130
|
|
142 9D-2 0.00495 -0.00345 -0.01059 -0.02130 0.05696
|
|
143 10F 0 0.00123 0.00071 -0.00070 0.00187 -0.00323
|
|
144 10F+1 0.00276 0.00087 -0.00376 -0.00037 0.00089
|
|
145 10F-1 0.00087 0.00175 -0.00217 -0.00046 0.00037
|
|
146 10F+2 0.00223 -0.00342 -0.00047 -0.00070 0.00303
|
|
147 10F-2 -0.00085 0.00223 -0.00081 -0.00303 0.00420
|
|
148 10F+3 0.00175 -0.00304 0.00000 -0.00080 -0.00046
|
|
149 10F-3 -0.00093 -0.00054 0.00154 -0.00225 0.00390
|
|
21 22 23 24 25
|
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.44120 0.50635 0.60391 0.60391 0.74900
|
|
1 1 P 1S -0.04071 0.01512 0.00000 0.00000 0.00000
|
|
2 2S 0.09178 -0.02382 0.00000 0.00000 0.00000
|
|
3 3S -0.24890 0.09036 0.00000 0.00000 0.00000
|
|
4 4S -1.15799 -0.28592 0.00000 0.00000 0.00000
|
|
5 5S 0.67273 0.32256 0.00000 0.00000 0.00000
|
|
6 6S 12.07724 3.70264 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.07185 0.00000
|
|
8 7PY 0.00000 0.00000 0.07185 0.00000 0.00000
|
|
9 7PZ -0.04276 0.10532 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00501 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00501 0.00000 0.00000
|
|
12 8PZ 0.02219 0.00422 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.18281 0.00000
|
|
14 9PY 0.00000 0.00000 0.18281 0.00000 0.00000
|
|
15 9PZ 0.19731 -0.05607 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -3.76142 0.00000
|
|
17 10PY 0.00000 0.00000 -3.76142 0.00000 0.00000
|
|
18 10PZ -3.16933 -1.49782 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.90275 0.00000
|
|
20 11PY 0.00000 0.00000 -0.90275 0.00000 0.00000
|
|
21 11PZ -2.97401 -0.73047 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.11184 -0.61104 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 2.56263 0.00000
|
|
24 12D-1 0.00000 0.00000 2.56263 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 2.33653 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 2.33653 0.00000
|
|
27 13D 0 -0.06395 0.01980 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.40778 0.00000
|
|
29 13D-1 0.00000 0.00000 0.40778 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.29270 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.29270 0.00000
|
|
32 14D 0 0.00343 -0.02746 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.02808 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.02808 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.01527 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.01527 0.00000
|
|
37 15F 0 0.47524 0.21767 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.25724 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.25724 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.69676 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.69676 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.04261
|
|
43 15F-3 -0.52557 -0.23060 0.00000 0.00000 0.00000
|
|
44 16F 0 0.02457 0.00255 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00066 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.00580 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.00580 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00656
|
|
50 16F-3 -0.03060 -0.00409 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.05310 -0.02088 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.03407 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.03407 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.07120 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.07120 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.02696
|
|
57 17G-3 0.09098 0.06253 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.02980 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.02980 0.00000
|
|
60 2 H 1S 0.00702 -0.04371 0.03689 0.00000 0.00000
|
|
61 2S 0.17858 0.02233 -0.13350 0.00000 0.00000
|
|
62 3S -2.71836 -1.89086 5.20001 0.00000 0.00000
|
|
63 4S -2.92996 -0.25683 0.40951 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 -0.01344 0.04200
|
|
65 5PY 0.00137 -0.02134 0.02892 0.00000 0.00000
|
|
66 5PZ 0.00294 0.00676 -0.02529 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.03953 -0.15900
|
|
68 6PY 0.01027 0.08856 -0.14508 0.00000 0.00000
|
|
69 6PZ -0.02950 -0.03369 0.10473 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.37472 0.82028
|
|
71 7PY 1.30862 0.05668 -1.11089 0.00000 0.00000
|
|
72 7PZ -0.71945 -0.26412 0.54230 0.00000 0.00000
|
|
73 8D 0 -0.00127 0.00103 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00812 -0.00311
|
|
75 8D-1 -0.00693 -0.00135 0.00480 0.00000 0.00000
|
|
76 8D+2 -0.00619 0.00198 0.00514 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00238 -0.00038
|
|
78 9D 0 0.01371 -0.00789 -0.01706 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.04740 0.02360
|
|
80 9D-1 0.10492 0.04273 -0.10461 0.00000 0.00000
|
|
81 9D+2 0.08675 0.01383 -0.09773 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00298 -0.00073
|
|
83 10F 0 0.00352 0.00091 -0.00516 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00222 0.00079
|
|
85 10F-1 0.00197 0.00065 0.00148 0.00000 0.00000
|
|
86 10F+2 0.00708 0.00359 -0.00393 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00381 -0.00512
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00159 -0.00620
|
|
89 10F-3 -0.00386 -0.00102 0.00591 0.00000 0.00000
|
|
90 3 H 1S 0.00702 -0.04371 -0.01844 0.03195 0.00000
|
|
91 2S 0.17858 0.02233 0.06675 -0.11561 0.00000
|
|
92 3S -2.71836 -1.89086 -2.60001 4.50334 0.00000
|
|
93 4S -2.92996 -0.25683 -0.20476 0.35465 0.00000
|
|
94 5PX 0.00119 -0.01848 -0.01834 0.01833 -0.02100
|
|
95 5PY -0.00068 0.01067 -0.00285 -0.01834 -0.03637
|
|
96 5PZ 0.00294 0.00676 0.01264 -0.02190 0.00000
|
|
97 6PX 0.00890 0.07670 0.07994 -0.09893 0.07950
|
|
98 6PY -0.00514 -0.04428 -0.00662 0.07994 0.13770
|
|
99 6PZ -0.02950 -0.03369 -0.05236 0.09070 0.00000
|
|
100 7PX 1.13330 0.04908 0.31877 -0.92685 -0.41014
|
|
101 7PY -0.65431 -0.02834 -0.55876 0.31877 -0.71039
|
|
102 7PZ -0.71945 -0.26412 -0.27115 0.46964 0.00000
|
|
103 8D 0 -0.00127 0.00103 0.00000 0.00000 0.00000
|
|
104 8D+1 -0.00600 -0.00117 0.00144 0.00563 0.00156
|
|
105 8D-1 0.00347 0.00067 0.00729 0.00144 0.00269
|
|
106 8D+2 0.00310 -0.00099 0.00307 -0.00119 0.00033
|
|
107 8D-2 -0.00536 0.00172 -0.00119 0.00445 0.00019
|
|
108 9D 0 0.01371 -0.00789 0.00853 -0.01478 0.00000
|
|
109 9D+1 0.09087 0.03701 0.02477 -0.09031 -0.01180
|
|
110 9D-1 -0.05246 -0.02137 -0.06171 0.02477 -0.02044
|
|
111 9D+2 -0.04338 -0.00692 -0.02219 0.04361 0.00063
|
|
112 9D-2 0.07513 0.01198 0.04361 -0.07255 0.00036
|
|
113 10F 0 0.00352 0.00091 0.00258 -0.00446 0.00000
|
|
114 10F+1 0.00170 0.00056 0.00032 0.00167 -0.00039
|
|
115 10F-1 -0.00098 -0.00032 0.00204 0.00032 -0.00068
|
|
116 10F+2 -0.00354 -0.00179 0.00188 0.00335 0.00444
|
|
117 10F-2 0.00613 0.00311 0.00335 -0.00200 0.00256
|
|
118 10F+3 0.00000 0.00000 -0.00137 -0.00079 -0.00620
|
|
119 10F-3 -0.00386 -0.00102 -0.00295 0.00512 0.00000
|
|
120 4 H 1S 0.00702 -0.04371 -0.01844 -0.03195 0.00000
|
|
121 2S 0.17858 0.02233 0.06675 0.11561 0.00000
|
|
122 3S -2.71836 -1.89086 -2.60001 -4.50334 0.00000
|
|
123 4S -2.92996 -0.25683 -0.20476 -0.35465 0.00000
|
|
124 5PX -0.00119 0.01848 0.01834 0.01833 -0.02100
|
|
125 5PY -0.00068 0.01067 -0.00285 0.01834 0.03637
|
|
126 5PZ 0.00294 0.00676 0.01264 0.02190 0.00000
|
|
127 6PX -0.00890 -0.07670 -0.07994 -0.09893 0.07950
|
|
128 6PY -0.00514 -0.04428 -0.00662 -0.07994 -0.13770
|
|
129 6PZ -0.02950 -0.03369 -0.05236 -0.09070 0.00000
|
|
130 7PX -1.13330 -0.04908 -0.31877 -0.92685 -0.41014
|
|
131 7PY -0.65431 -0.02834 -0.55876 -0.31877 0.71039
|
|
132 7PZ -0.71945 -0.26412 -0.27115 -0.46964 0.00000
|
|
133 8D 0 -0.00127 0.00103 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00600 0.00117 -0.00144 0.00563 0.00156
|
|
135 8D-1 0.00347 0.00067 0.00729 -0.00144 -0.00269
|
|
136 8D+2 0.00310 -0.00099 0.00307 0.00119 -0.00033
|
|
137 8D-2 0.00536 -0.00172 0.00119 0.00445 0.00019
|
|
138 9D 0 0.01371 -0.00789 0.00853 0.01478 0.00000
|
|
139 9D+1 -0.09087 -0.03701 -0.02477 -0.09031 -0.01180
|
|
140 9D-1 -0.05246 -0.02137 -0.06171 -0.02477 0.02044
|
|
141 9D+2 -0.04338 -0.00692 -0.02219 -0.04361 -0.00063
|
|
142 9D-2 -0.07513 -0.01198 -0.04361 -0.07255 0.00036
|
|
143 10F 0 0.00352 0.00091 0.00258 0.00446 0.00000
|
|
144 10F+1 -0.00170 -0.00056 -0.00032 0.00167 -0.00039
|
|
145 10F-1 -0.00098 -0.00032 0.00204 -0.00032 0.00068
|
|
146 10F+2 -0.00354 -0.00179 0.00188 -0.00335 -0.00444
|
|
147 10F-2 -0.00613 -0.00311 -0.00335 -0.00200 0.00256
|
|
148 10F+3 0.00000 0.00000 0.00137 -0.00079 -0.00620
|
|
149 10F-3 -0.00386 -0.00102 -0.00295 -0.00512 0.00000
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.76310 0.76310 0.84619 0.84619 0.93516
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00850
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04580
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01137
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.24896
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 4.50411
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.68471
|
|
7 7PX 0.01197 0.00000 0.00000 0.08252 0.00000
|
|
8 7PY 0.00000 0.01197 0.08252 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.10748
|
|
10 8PX 0.00078 0.00000 0.00000 0.00339 0.00000
|
|
11 8PY 0.00000 0.00078 0.00339 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
13 9PX -0.05409 0.00000 0.00000 -0.42339 0.00000
|
|
14 9PY 0.00000 -0.05409 -0.42339 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.27455
|
|
16 10PX 0.50757 0.00000 0.00000 4.55501 0.00000
|
|
17 10PY 0.00000 0.50757 4.55501 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.40223
|
|
19 11PX 0.03456 0.00000 0.00000 0.57324 0.00000
|
|
20 11PY 0.00000 0.03456 0.57324 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 1.12405
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.64116
|
|
23 12D+1 -0.99896 0.00000 0.00000 -1.45780 0.00000
|
|
24 12D-1 0.00000 -0.99896 -1.45780 0.00000 0.00000
|
|
25 12D+2 0.00000 1.01508 -1.88515 0.00000 0.00000
|
|
26 12D-2 1.01508 0.00000 0.00000 -1.88515 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.09164
|
|
28 13D+1 -0.04176 0.00000 0.00000 -0.58183 0.00000
|
|
29 13D-1 0.00000 -0.04176 -0.58183 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.08104 -0.39950 0.00000 0.00000
|
|
31 13D-2 -0.08104 0.00000 0.00000 -0.39950 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00473
|
|
33 14D+1 0.00739 0.00000 0.00000 0.18283 0.00000
|
|
34 14D-1 0.00000 0.00739 0.18283 0.00000 0.00000
|
|
35 14D+2 0.00000 0.01597 0.12992 0.00000 0.00000
|
|
36 14D-2 0.01597 0.00000 0.00000 0.12992 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.42470
|
|
38 15F+1 0.11763 0.00000 0.00000 0.21368 0.00000
|
|
39 15F-1 0.00000 0.11763 0.21368 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.07769 0.68443 0.00000 0.00000
|
|
41 15F-2 -0.07769 0.00000 0.00000 0.68443 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.11349
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00801
|
|
45 16F+1 0.00156 0.00000 0.00000 0.01399 0.00000
|
|
46 16F-1 0.00000 0.00156 0.01399 0.00000 0.00000
|
|
47 16F+2 0.00000 0.01262 0.05142 0.00000 0.00000
|
|
48 16F-2 0.01262 0.00000 0.00000 0.05142 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.06123
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.00381
|
|
52 17G+1 -0.02983 0.00000 0.00000 0.03466 0.00000
|
|
53 17G-1 0.00000 -0.02983 0.03466 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.00906 -0.05008 0.00000 0.00000
|
|
55 17G-2 -0.00906 0.00000 0.00000 -0.05008 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.06077
|
|
58 17G+4 0.00000 0.00825 0.02919 0.00000 0.00000
|
|
59 17G-4 -0.00825 0.00000 0.00000 -0.02919 0.00000
|
|
60 2 H 1S 0.00000 -0.00139 0.00351 0.00000 0.00415
|
|
61 2S 0.00000 0.04017 0.00498 0.00000 -0.01624
|
|
62 3S 0.00000 -0.35794 -3.84815 0.00000 -0.97705
|
|
63 4S 0.00000 -0.17893 -2.08526 0.00000 0.04431
|
|
64 5PX -0.01785 0.00000 0.00000 0.02928 0.00000
|
|
65 5PY 0.00000 0.03021 0.01826 0.00000 -0.01640
|
|
66 5PZ 0.00000 0.04361 -0.00275 0.00000 -0.03451
|
|
67 6PX 0.08952 0.00000 0.00000 -0.11946 0.00000
|
|
68 6PY 0.00000 -0.12590 -0.02352 0.00000 0.08769
|
|
69 6PZ 0.00000 -0.17311 -0.01363 0.00000 0.14321
|
|
70 7PX -0.76722 0.00000 0.00000 0.71682 0.00000
|
|
71 7PY 0.00000 0.95733 2.44248 0.00000 0.24882
|
|
72 7PZ 0.00000 0.94468 -1.49191 0.00000 -1.51191
|
|
73 8D 0 0.00000 -0.00878 0.00068 0.00000 0.00533
|
|
74 8D+1 -0.00116 0.00000 0.00000 -0.00472 0.00000
|
|
75 8D-1 0.00000 -0.00016 -0.01707 0.00000 -0.01177
|
|
76 8D+2 0.00000 -0.00433 -0.01308 0.00000 -0.00172
|
|
77 8D-2 -0.01506 0.00000 0.00000 0.00160 0.00000
|
|
78 9D 0 0.00000 0.06058 0.00465 0.00000 -0.03356
|
|
79 9D+1 0.00652 0.00000 0.00000 0.03301 0.00000
|
|
80 9D-1 0.00000 0.00241 0.21611 0.00000 0.11121
|
|
81 9D+2 0.00000 0.04093 0.16510 0.00000 0.03992
|
|
82 9D-2 0.09996 0.00000 0.00000 -0.00987 0.00000
|
|
83 10F 0 0.00000 0.00204 0.00789 0.00000 0.00508
|
|
84 10F+1 0.00159 0.00000 0.00000 -0.00041 0.00000
|
|
85 10F-1 0.00000 -0.00931 0.00191 0.00000 0.00565
|
|
86 10F+2 0.00000 0.00164 0.01139 0.00000 0.00728
|
|
87 10F-2 -0.00115 0.00000 0.00000 -0.00336 0.00000
|
|
88 10F+3 0.00382 0.00000 0.00000 -0.00272 0.00000
|
|
89 10F-3 0.00000 -0.00308 -0.00939 0.00000 -0.00018
|
|
90 3 H 1S -0.00120 0.00070 -0.00176 0.00304 0.00415
|
|
91 2S 0.03479 -0.02009 -0.00249 0.00432 -0.01624
|
|
92 3S -0.30999 0.17897 1.92408 -3.33260 -0.97705
|
|
93 4S -0.15496 0.08947 1.04263 -1.80589 0.04431
|
|
94 5PX 0.01820 -0.02081 0.00477 0.02102 -0.01420
|
|
95 5PY -0.02081 -0.00584 0.02652 0.00477 0.00820
|
|
96 5PZ 0.03777 -0.02181 0.00137 -0.00238 -0.03451
|
|
97 6PX -0.07204 0.09328 -0.04154 -0.04750 0.07594
|
|
98 6PY 0.09328 0.03566 -0.09548 -0.04154 -0.04384
|
|
99 6PZ -0.14992 0.08656 0.00681 -0.01180 0.14321
|
|
100 7PX 0.52619 -0.74675 -0.74723 2.01107 0.21549
|
|
101 7PY -0.74675 -0.33608 1.14824 -0.74723 -0.12441
|
|
102 7PZ 0.81811 -0.47234 0.74596 -1.29203 -1.51191
|
|
103 8D 0 -0.00760 0.00439 -0.00034 0.00059 0.00533
|
|
104 8D+1 -0.00041 -0.00043 0.00535 -0.01399 -0.01020
|
|
105 8D-1 -0.00043 -0.00091 -0.00781 0.00535 0.00589
|
|
106 8D+2 -0.00465 -0.01237 -0.00207 0.00636 0.00086
|
|
107 8D-2 -0.00701 -0.00465 0.00636 -0.00941 -0.00149
|
|
108 9D 0 0.05246 -0.03029 -0.00232 0.00402 -0.03356
|
|
109 9D+1 0.00344 0.00178 -0.07928 0.17034 0.09631
|
|
110 9D-1 0.00178 0.00549 0.07879 -0.07928 -0.05560
|
|
111 9D+2 0.02556 0.08520 0.03387 -0.07577 -0.01996
|
|
112 9D-2 0.05569 0.02556 -0.07577 0.12136 0.03458
|
|
113 10F 0 0.00177 -0.00102 -0.00395 0.00684 0.00508
|
|
114 10F+1 -0.00659 0.00472 -0.00101 0.00133 0.00490
|
|
115 10F-1 0.00472 -0.00113 0.00017 -0.00101 -0.00283
|
|
116 10F+2 -0.00121 -0.00045 0.00032 -0.00639 -0.00364
|
|
117 10F-2 0.00094 -0.00121 -0.00639 0.00770 0.00630
|
|
118 10F+3 -0.00191 -0.00331 0.00235 0.00136 0.00000
|
|
119 10F-3 -0.00266 0.00154 0.00469 -0.00813 -0.00018
|
|
120 4 H 1S 0.00120 0.00070 -0.00176 -0.00304 0.00415
|
|
121 2S -0.03479 -0.02009 -0.00249 -0.00432 -0.01624
|
|
122 3S 0.30999 0.17897 1.92408 3.33260 -0.97705
|
|
123 4S 0.15496 0.08947 1.04263 1.80589 0.04431
|
|
124 5PX 0.01820 0.02081 -0.00477 0.02102 0.01420
|
|
125 5PY 0.02081 -0.00584 0.02652 -0.00477 0.00820
|
|
126 5PZ -0.03777 -0.02181 0.00137 0.00238 -0.03451
|
|
127 6PX -0.07204 -0.09328 0.04154 -0.04750 -0.07594
|
|
128 6PY -0.09328 0.03566 -0.09548 0.04154 -0.04384
|
|
129 6PZ 0.14992 0.08656 0.00681 0.01180 0.14321
|
|
130 7PX 0.52619 0.74675 0.74723 2.01107 -0.21549
|
|
131 7PY 0.74675 -0.33608 1.14824 0.74723 -0.12441
|
|
132 7PZ -0.81811 -0.47234 0.74596 1.29203 -1.51191
|
|
133 8D 0 0.00760 0.00439 -0.00034 -0.00059 0.00533
|
|
134 8D+1 -0.00041 0.00043 -0.00535 -0.01399 0.01020
|
|
135 8D-1 0.00043 -0.00091 -0.00781 -0.00535 0.00589
|
|
136 8D+2 0.00465 -0.01237 -0.00207 -0.00636 0.00086
|
|
137 8D-2 -0.00701 0.00465 -0.00636 -0.00941 0.00149
|
|
138 9D 0 -0.05246 -0.03029 -0.00232 -0.00402 -0.03356
|
|
139 9D+1 0.00344 -0.00178 0.07928 0.17034 -0.09631
|
|
140 9D-1 -0.00178 0.00549 0.07879 0.07928 -0.05560
|
|
141 9D+2 -0.02556 0.08520 0.03387 0.07577 -0.01996
|
|
142 9D-2 0.05569 -0.02556 0.07577 0.12136 -0.03458
|
|
143 10F 0 -0.00177 -0.00102 -0.00395 -0.00684 0.00508
|
|
144 10F+1 -0.00659 -0.00472 0.00101 0.00133 -0.00490
|
|
145 10F-1 -0.00472 -0.00113 0.00017 0.00101 -0.00283
|
|
146 10F+2 0.00121 -0.00045 0.00032 0.00639 -0.00364
|
|
147 10F-2 0.00094 0.00121 0.00639 0.00770 -0.00630
|
|
148 10F+3 -0.00191 0.00331 -0.00235 0.00136 0.00000
|
|
149 10F-3 0.00266 0.00154 0.00469 0.00813 -0.00018
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.95638 0.95638 1.02874 1.07747 1.07747
|
|
1 1 P 1S 0.00000 0.00000 0.00959 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03836 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.02956 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.18895 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.91008 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.13106 0.00000 0.00000
|
|
7 7PX 0.00000 -0.12924 0.00000 -0.00982 0.00000
|
|
8 7PY 0.12924 0.00000 0.00000 0.00000 -0.00982
|
|
9 7PZ 0.00000 0.00000 -0.00880 0.00000 0.00000
|
|
10 8PX 0.00000 -0.02204 0.00000 -0.00460 0.00000
|
|
11 8PY 0.02204 0.00000 0.00000 0.00000 -0.00460
|
|
12 8PZ 0.00000 0.00000 0.00939 0.00000 0.00000
|
|
13 9PX 0.00000 -0.11504 0.00000 0.04371 0.00000
|
|
14 9PY 0.11504 0.00000 0.00000 0.00000 0.04371
|
|
15 9PZ 0.00000 0.00000 0.13087 0.00000 0.00000
|
|
16 10PX 0.00000 6.57105 0.00000 -0.17270 0.00000
|
|
17 10PY -6.57105 0.00000 0.00000 0.00000 -0.17270
|
|
18 10PZ 0.00000 0.00000 -2.46494 0.00000 0.00000
|
|
19 11PX 0.00000 2.37802 0.00000 0.08467 0.00000
|
|
20 11PY -2.37802 0.00000 0.00000 0.00000 0.08467
|
|
21 11PZ 0.00000 0.00000 -0.10803 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.38097 0.00000 0.00000
|
|
23 12D+1 0.00000 -4.02671 0.00000 0.60971 0.00000
|
|
24 12D-1 4.02671 0.00000 0.00000 0.00000 0.60971
|
|
25 12D+2 1.74931 0.00000 0.00000 0.00000 -0.87013
|
|
26 12D-2 0.00000 -1.74931 0.00000 -0.87013 0.00000
|
|
27 13D 0 0.00000 0.00000 0.12184 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.51528 0.00000 -0.68505 0.00000
|
|
29 13D-1 0.51528 0.00000 0.00000 0.00000 -0.68505
|
|
30 13D+2 0.44256 0.00000 0.00000 0.00000 0.95922
|
|
31 13D-2 0.00000 -0.44256 0.00000 0.95922 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00679 0.00000 0.00000
|
|
33 14D+1 0.00000 0.14036 0.00000 -0.06644 0.00000
|
|
34 14D-1 -0.14036 0.00000 0.00000 0.00000 -0.06644
|
|
35 14D+2 -0.11131 0.00000 0.00000 0.00000 0.09231
|
|
36 14D-2 0.00000 0.11131 0.00000 0.09231 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.54339 0.00000 0.00000
|
|
38 15F+1 0.00000 0.31485 0.00000 -0.13564 0.00000
|
|
39 15F-1 -0.31485 0.00000 0.00000 0.00000 -0.13564
|
|
40 15F+2 -0.75734 0.00000 0.00000 0.00000 0.15893
|
|
41 15F-2 0.00000 0.75734 0.00000 0.15893 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.88298 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.12908 0.00000 0.00000
|
|
45 16F+1 0.00000 0.01253 0.00000 0.01673 0.00000
|
|
46 16F-1 -0.01253 0.00000 0.00000 0.00000 0.01673
|
|
47 16F+2 -0.04430 0.00000 0.00000 0.00000 -0.02573
|
|
48 16F-2 0.00000 0.04430 0.00000 -0.02573 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.03551 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.01666 0.00000 0.00000
|
|
52 17G+1 0.00000 0.04487 0.00000 0.01575 0.00000
|
|
53 17G-1 -0.04487 0.00000 0.00000 0.00000 0.01575
|
|
54 17G+2 0.04089 0.00000 0.00000 0.00000 -0.00572
|
|
55 17G-2 0.00000 -0.04089 0.00000 -0.00572 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.06035 0.00000 0.00000
|
|
58 17G+4 -0.07234 0.00000 0.00000 0.00000 -0.00766
|
|
59 17G-4 0.00000 -0.07234 0.00000 0.00766 0.00000
|
|
60 2 H 1S 0.02427 0.00000 -0.00784 0.00000 0.00276
|
|
61 2S -0.22022 0.00000 0.05292 0.00000 -0.03119
|
|
62 3S 6.81181 0.00000 -1.74744 0.00000 0.04452
|
|
63 4S 2.29243 0.00000 -0.46536 0.00000 -0.03853
|
|
64 5PX 0.00000 -0.04794 0.00000 -0.01798 0.00000
|
|
65 5PY 0.02190 0.00000 -0.00131 0.00000 0.00639
|
|
66 5PZ 0.01341 0.00000 -0.00245 0.00000 0.00924
|
|
67 6PX 0.00000 0.22170 0.00000 0.09752 0.00000
|
|
68 6PY -0.10918 0.00000 0.00449 0.00000 -0.02688
|
|
69 6PZ -0.03915 0.00000 0.00635 0.00000 -0.05563
|
|
70 7PX 0.00000 -1.46372 0.00000 0.06291 0.00000
|
|
71 7PY -2.22976 0.00000 0.88970 0.00000 -0.07278
|
|
72 7PZ 1.90659 0.00000 -0.70046 0.00000 -0.00975
|
|
73 8D 0 0.00384 0.00000 -0.00151 0.00000 0.00788
|
|
74 8D+1 0.00000 -0.00229 0.00000 -0.00404 0.00000
|
|
75 8D-1 0.01199 0.00000 -0.00877 0.00000 -0.00031
|
|
76 8D+2 0.01078 0.00000 -0.00351 0.00000 0.00279
|
|
77 8D-2 0.00000 -0.01478 0.00000 0.01214 0.00000
|
|
78 9D 0 -0.03389 0.00000 0.01001 0.00000 -0.05475
|
|
79 9D+1 0.00000 0.01223 0.00000 0.02962 0.00000
|
|
80 9D-1 -0.19256 0.00000 0.09654 0.00000 0.00210
|
|
81 9D+2 -0.16245 0.00000 0.05685 0.00000 -0.02140
|
|
82 9D-2 0.00000 0.09474 0.00000 -0.08254 0.00000
|
|
83 10F 0 -0.00492 0.00000 -0.00396 0.00000 0.00207
|
|
84 10F+1 0.00000 0.00048 0.00000 -0.00425 0.00000
|
|
85 10F-1 -0.00748 0.00000 0.00238 0.00000 -0.00713
|
|
86 10F+2 -0.01194 0.00000 0.00626 0.00000 -0.00189
|
|
87 10F-2 0.00000 0.00353 0.00000 0.01194 0.00000
|
|
88 10F+3 0.00000 0.00781 0.00000 0.00685 0.00000
|
|
89 10F-3 0.00449 0.00000 -0.01109 0.00000 -0.00315
|
|
90 3 H 1S -0.01213 -0.02102 -0.00784 0.00239 -0.00138
|
|
91 2S 0.11011 0.19072 0.05292 -0.02701 0.01559
|
|
92 3S -3.40590 -5.89920 -1.74744 0.03856 -0.02226
|
|
93 4S -1.14621 -1.98530 -0.46536 -0.03336 0.01926
|
|
94 5PX 0.01128 -0.02841 -0.00114 0.00030 -0.01055
|
|
95 5PY 0.04143 -0.01128 0.00066 -0.01055 -0.01188
|
|
96 5PZ -0.00670 -0.01161 -0.00245 0.00800 -0.00462
|
|
97 6PX -0.04872 0.13731 0.00389 0.00422 0.05386
|
|
98 6PY -0.19357 0.04872 -0.00225 0.05386 0.06642
|
|
99 6PZ 0.01958 0.03391 0.00635 -0.04818 0.02781
|
|
100 7PX 1.59933 1.30639 0.77051 -0.03886 0.05876
|
|
101 7PY 0.54035 -1.59933 -0.44485 0.05876 0.02899
|
|
102 7PZ -0.95329 -1.65115 -0.70046 -0.00845 0.00488
|
|
103 8D 0 -0.00192 -0.00333 -0.00151 0.00683 -0.00394
|
|
104 8D+1 -0.00420 -0.00956 -0.00759 -0.00124 -0.00161
|
|
105 8D-1 0.00471 0.00420 0.00438 -0.00161 -0.00310
|
|
106 8D+2 0.01378 -0.00173 0.00176 0.00405 0.00980
|
|
107 8D-2 0.00173 -0.01178 -0.00304 0.00513 0.00405
|
|
108 9D 0 0.01694 0.02935 0.01001 -0.04741 0.02737
|
|
109 9D+1 0.07809 0.14748 0.08361 0.00898 0.01192
|
|
110 9D-1 -0.05731 -0.07809 -0.04827 0.01192 0.02274
|
|
111 9D+2 -0.11167 -0.02932 -0.02843 -0.02648 -0.06726
|
|
112 9D-2 0.02932 0.14552 0.04924 -0.03669 -0.02648
|
|
113 10F 0 0.00246 0.00426 -0.00396 0.00179 -0.00104
|
|
114 10F+1 0.00303 0.00573 0.00206 -0.00641 0.00125
|
|
115 10F-1 -0.00223 -0.00303 -0.00119 0.00125 -0.00497
|
|
116 10F+2 -0.00563 -0.00364 -0.00313 0.00599 0.00849
|
|
117 10F-2 0.00364 0.00983 0.00542 0.00157 0.00599
|
|
118 10F+3 0.00676 -0.00390 0.00000 -0.00343 -0.00593
|
|
119 10F-3 -0.00224 -0.00389 -0.01109 -0.00273 0.00157
|
|
120 4 H 1S -0.01213 0.02102 -0.00784 -0.00239 -0.00138
|
|
121 2S 0.11011 -0.19072 0.05292 0.02701 0.01559
|
|
122 3S -3.40590 5.89920 -1.74744 -0.03856 -0.02226
|
|
123 4S -1.14621 1.98530 -0.46536 0.03336 0.01926
|
|
124 5PX -0.01128 -0.02841 0.00114 0.00030 0.01055
|
|
125 5PY 0.04143 0.01128 0.00066 0.01055 -0.01188
|
|
126 5PZ -0.00670 0.01161 -0.00245 -0.00800 -0.00462
|
|
127 6PX 0.04872 0.13731 -0.00389 0.00422 -0.05386
|
|
128 6PY -0.19357 -0.04872 -0.00225 -0.05386 0.06642
|
|
129 6PZ 0.01958 -0.03391 0.00635 0.04818 0.02781
|
|
130 7PX -1.59933 1.30639 -0.77051 -0.03886 -0.05876
|
|
131 7PY 0.54035 1.59933 -0.44485 -0.05876 0.02899
|
|
132 7PZ -0.95329 1.65115 -0.70046 0.00845 0.00488
|
|
133 8D 0 -0.00192 0.00333 -0.00151 -0.00683 -0.00394
|
|
134 8D+1 0.00420 -0.00956 0.00759 -0.00124 0.00161
|
|
135 8D-1 0.00471 -0.00420 0.00438 0.00161 -0.00310
|
|
136 8D+2 0.01378 0.00173 0.00176 -0.00405 0.00980
|
|
137 8D-2 -0.00173 -0.01178 0.00304 0.00513 -0.00405
|
|
138 9D 0 0.01694 -0.02935 0.01001 0.04741 0.02737
|
|
139 9D+1 -0.07809 0.14748 -0.08361 0.00898 -0.01192
|
|
140 9D-1 -0.05731 0.07809 -0.04827 -0.01192 0.02274
|
|
141 9D+2 -0.11167 0.02932 -0.02843 0.02648 -0.06726
|
|
142 9D-2 -0.02932 0.14552 -0.04924 -0.03669 0.02648
|
|
143 10F 0 0.00246 -0.00426 -0.00396 -0.00179 -0.00104
|
|
144 10F+1 -0.00303 0.00573 -0.00206 -0.00641 -0.00125
|
|
145 10F-1 -0.00223 0.00303 -0.00119 -0.00125 -0.00497
|
|
146 10F+2 -0.00563 0.00364 -0.00313 -0.00599 0.00849
|
|
147 10F-2 -0.00364 0.00983 -0.00542 0.00157 -0.00599
|
|
148 10F+3 -0.00676 -0.00390 0.00000 -0.00343 0.00593
|
|
149 10F-3 -0.00224 0.00389 -0.01109 0.00273 0.00157
|
|
36 37 38 39 40
|
|
(A1)--V (A1)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.08700 1.11982 1.22007 1.23905 1.23905
|
|
1 1 P 1S 0.00344 0.03526 0.00000 0.00000 0.00000
|
|
2 2S -0.02674 -0.10082 0.00000 0.00000 0.00000
|
|
3 3S -0.00631 0.17029 0.00000 0.00000 0.00000
|
|
4 4S -0.76431 -3.00621 0.00000 0.00000 0.00000
|
|
5 5S 2.06327 10.02418 0.00000 0.00000 0.00000
|
|
6 6S 2.82953 9.77327 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.13852
|
|
8 7PY 0.00000 0.00000 0.00000 0.13852 0.00000
|
|
9 7PZ 0.07359 0.13861 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.05102
|
|
11 8PY 0.00000 0.00000 0.00000 0.05102 0.00000
|
|
12 8PZ 0.02808 0.05583 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.41103
|
|
14 9PY 0.00000 0.00000 0.00000 -0.41103 0.00000
|
|
15 9PZ -0.14260 0.00457 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.41078
|
|
17 10PY 0.00000 0.00000 0.00000 -0.41078 0.00000
|
|
18 10PZ -1.65069 -8.08717 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.76347
|
|
20 11PY 0.00000 0.00000 0.00000 -0.76347 0.00000
|
|
21 11PZ -0.78292 -1.91745 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.58125 1.22639 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 1.48331
|
|
24 12D-1 0.00000 0.00000 0.00000 1.48331 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 1.03917 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.03917
|
|
27 13D 0 1.09434 -0.48084 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.10470
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.10470 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.03039 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.03039
|
|
32 14D 0 0.11041 -0.02142 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.09234
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.09234 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.07731 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.07731
|
|
37 15F 0 0.37182 0.72756 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -1.27015
|
|
39 15F-1 0.00000 0.00000 0.00000 -1.27015 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -1.38113 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -1.38113
|
|
42 15F+3 0.00000 0.00000 1.71299 0.00000 0.00000
|
|
43 15F-3 -0.11225 -0.41487 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.02258 0.07769 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.08129
|
|
46 16F-1 0.00000 0.00000 0.00000 0.08129 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.07619 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.07619
|
|
49 16F+3 0.00000 0.00000 -0.11361 0.00000 0.00000
|
|
50 16F-3 -0.02167 -0.12500 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.01983 -0.09942 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.05331
|
|
53 17G-1 0.00000 0.00000 0.00000 0.05331 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.13066 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.13066
|
|
56 17G+3 0.00000 0.00000 -0.15195 0.00000 0.00000
|
|
57 17G-3 0.03482 0.11065 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.03768 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.03768
|
|
60 2 H 1S -0.00788 -0.03912 0.00000 -0.02646 0.00000
|
|
61 2S -0.00072 0.23095 0.00000 -0.07613 0.00000
|
|
62 3S -1.33656 -5.80979 0.00000 2.43512 0.00000
|
|
63 4S -0.62626 -2.05404 0.00000 0.22302 0.00000
|
|
64 5PX 0.00000 0.00000 0.00559 0.00000 0.00160
|
|
65 5PY 0.01335 0.01117 0.00000 0.01832 0.00000
|
|
66 5PZ 0.01696 0.01075 0.00000 -0.01483 0.00000
|
|
67 6PX 0.00000 0.00000 -0.03805 0.00000 0.00193
|
|
68 6PY -0.06758 -0.08843 0.00000 -0.13022 0.00000
|
|
69 6PZ -0.09397 -0.04141 0.00000 0.11338 0.00000
|
|
70 7PX 0.00000 0.00000 0.95735 0.00000 -0.50350
|
|
71 7PY 0.79453 3.36318 0.00000 -0.71866 0.00000
|
|
72 7PZ -0.12724 -1.05038 0.00000 -0.64681 0.00000
|
|
73 8D 0 0.00271 -0.01152 0.00000 0.01170 0.00000
|
|
74 8D+1 0.00000 0.00000 -0.01011 0.00000 0.00770
|
|
75 8D-1 -0.00606 -0.01462 0.00000 -0.01405 0.00000
|
|
76 8D+2 0.00150 -0.02152 0.00000 0.00157 0.00000
|
|
77 8D-2 0.00000 0.00000 0.01097 0.00000 -0.00777
|
|
78 9D 0 -0.01618 0.09055 0.00000 -0.13226 0.00000
|
|
79 9D+1 0.00000 0.00000 0.10013 0.00000 -0.07260
|
|
80 9D-1 0.06381 0.20025 0.00000 0.09493 0.00000
|
|
81 9D+2 0.00673 0.22485 0.00000 -0.06079 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.12153 0.00000 0.09092
|
|
83 10F 0 0.00630 0.01086 0.00000 -0.00382 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00978 0.00000 -0.00215
|
|
85 10F-1 -0.01002 0.00452 0.00000 0.01992 0.00000
|
|
86 10F+2 0.00238 0.01839 0.00000 0.00818 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.01937 0.00000 0.01447
|
|
88 10F+3 0.00000 0.00000 -0.00804 0.00000 0.00562
|
|
89 10F-3 -0.00441 -0.00877 0.00000 0.00741 0.00000
|
|
90 3 H 1S -0.00788 -0.03912 0.00000 0.01323 -0.02291
|
|
91 2S -0.00072 0.23095 0.00000 0.03807 -0.06593
|
|
92 3S -1.33656 -5.80979 0.00000 -1.21756 2.10888
|
|
93 4S -0.62626 -2.05404 0.00000 -0.11151 0.19314
|
|
94 5PX 0.01156 0.00967 -0.00279 -0.00724 0.01414
|
|
95 5PY -0.00667 -0.00558 -0.00484 0.00578 -0.00724
|
|
96 5PZ 0.01696 0.01075 0.00000 0.00742 -0.01284
|
|
97 6PX -0.05853 -0.07658 0.01903 0.05722 -0.09718
|
|
98 6PY 0.03379 0.04421 0.03295 -0.03111 0.05722
|
|
99 6PZ -0.09397 -0.04141 0.00000 -0.05669 0.09819
|
|
100 7PX 0.68808 2.91260 -0.47867 0.09317 -0.66487
|
|
101 7PY -0.39727 -1.68159 -0.82909 -0.55729 0.09317
|
|
102 7PZ -0.12724 -1.05038 0.00000 0.32340 -0.56015
|
|
103 8D 0 0.00271 -0.01152 0.00000 -0.00585 0.01013
|
|
104 8D+1 -0.00525 -0.01267 0.00505 0.00942 -0.00861
|
|
105 8D-1 0.00303 0.00731 0.00875 0.00226 0.00942
|
|
106 8D+2 -0.00075 0.01076 -0.00950 -0.00543 -0.00404
|
|
107 8D-2 0.00130 -0.01864 -0.00549 -0.00404 -0.00076
|
|
108 9D 0 -0.01618 0.09055 0.00000 0.06613 -0.11454
|
|
109 9D+1 0.05526 0.17342 -0.05007 -0.07254 0.05304
|
|
110 9D-1 -0.03190 -0.10012 -0.08672 -0.03072 -0.07254
|
|
111 9D+2 -0.00336 -0.11242 0.10524 0.05299 0.06569
|
|
112 9D-2 0.00583 0.19472 0.06076 0.06569 -0.02286
|
|
113 10F 0 0.00630 0.01086 0.00000 0.00191 -0.00331
|
|
114 10F+1 -0.00868 0.00392 -0.00489 -0.00956 0.01441
|
|
115 10F-1 0.00501 -0.00226 -0.00847 0.00337 -0.00956
|
|
116 10F+2 -0.00119 -0.00920 0.01677 0.01290 0.00273
|
|
117 10F-2 0.00206 0.01593 0.00968 0.00273 0.00975
|
|
118 10F+3 0.00000 0.00000 -0.00804 -0.00487 -0.00281
|
|
119 10F-3 -0.00441 -0.00877 0.00000 -0.00370 0.00641
|
|
120 4 H 1S -0.00788 -0.03912 0.00000 0.01323 0.02291
|
|
121 2S -0.00072 0.23095 0.00000 0.03807 0.06593
|
|
122 3S -1.33656 -5.80979 0.00000 -1.21756 -2.10888
|
|
123 4S -0.62626 -2.05404 0.00000 -0.11151 -0.19314
|
|
124 5PX -0.01156 -0.00967 -0.00279 0.00724 0.01414
|
|
125 5PY -0.00667 -0.00558 0.00484 0.00578 0.00724
|
|
126 5PZ 0.01696 0.01075 0.00000 0.00742 0.01284
|
|
127 6PX 0.05853 0.07658 0.01903 -0.05722 -0.09718
|
|
128 6PY 0.03379 0.04421 -0.03295 -0.03111 -0.05722
|
|
129 6PZ -0.09397 -0.04141 0.00000 -0.05669 -0.09819
|
|
130 7PX -0.68808 -2.91260 -0.47867 -0.09317 -0.66487
|
|
131 7PY -0.39727 -1.68159 0.82909 -0.55729 -0.09317
|
|
132 7PZ -0.12724 -1.05038 0.00000 0.32340 0.56015
|
|
133 8D 0 0.00271 -0.01152 0.00000 -0.00585 -0.01013
|
|
134 8D+1 0.00525 0.01267 0.00505 -0.00942 -0.00861
|
|
135 8D-1 0.00303 0.00731 -0.00875 0.00226 -0.00942
|
|
136 8D+2 -0.00075 0.01076 0.00950 -0.00543 0.00404
|
|
137 8D-2 -0.00130 0.01864 -0.00549 0.00404 -0.00076
|
|
138 9D 0 -0.01618 0.09055 0.00000 0.06613 0.11454
|
|
139 9D+1 -0.05526 -0.17342 -0.05007 0.07254 0.05304
|
|
140 9D-1 -0.03190 -0.10012 0.08672 -0.03072 0.07254
|
|
141 9D+2 -0.00336 -0.11242 -0.10524 0.05299 -0.06569
|
|
142 9D-2 -0.00583 -0.19472 0.06076 -0.06569 -0.02286
|
|
143 10F 0 0.00630 0.01086 0.00000 0.00191 0.00331
|
|
144 10F+1 0.00868 -0.00392 -0.00489 0.00956 0.01441
|
|
145 10F-1 0.00501 -0.00226 0.00847 0.00337 0.00956
|
|
146 10F+2 -0.00119 -0.00920 -0.01677 0.01290 -0.00273
|
|
147 10F-2 -0.00206 -0.01593 0.00968 -0.00273 0.00975
|
|
148 10F+3 0.00000 0.00000 -0.00804 0.00487 -0.00281
|
|
149 10F-3 -0.00441 -0.00877 0.00000 -0.00370 -0.00641
|
|
41 42 43 44 45
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.24301 1.33856 1.33856 1.36369 1.37896
|
|
1 1 P 1S 0.02521 0.00000 0.00000 -0.00395 0.00000
|
|
2 2S -0.08351 0.00000 0.00000 0.01390 0.00000
|
|
3 3S 0.09375 0.00000 0.00000 -0.01642 0.00000
|
|
4 4S -2.85764 0.00000 0.00000 0.11368 0.00000
|
|
5 5S 7.94097 0.00000 0.00000 -0.05503 0.00000
|
|
6 6S 8.96071 0.00000 0.00000 0.07923 0.00000
|
|
7 7PX 0.00000 0.00000 -0.21507 0.00000 -0.39946
|
|
8 7PY 0.00000 -0.21507 0.00000 0.00000 0.00000
|
|
9 7PZ -0.07212 0.00000 0.00000 0.47077 0.00000
|
|
10 8PX 0.00000 0.00000 -0.08509 0.00000 -0.18350
|
|
11 8PY 0.00000 -0.08509 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00885 0.00000 0.00000 0.21558 0.00000
|
|
13 9PX 0.00000 0.00000 0.99715 0.00000 1.76465
|
|
14 9PY 0.00000 0.99715 0.00000 0.00000 0.00000
|
|
15 9PZ 0.71928 0.00000 0.00000 -2.09612 0.00000
|
|
16 10PX 0.00000 0.00000 -1.20392 0.00000 -1.54790
|
|
17 10PY 0.00000 -1.20392 0.00000 0.00000 0.00000
|
|
18 10PZ -6.75718 0.00000 0.00000 3.02650 0.00000
|
|
19 11PX 0.00000 0.00000 0.30775 0.00000 0.54407
|
|
20 11PY 0.00000 0.30775 0.00000 0.00000 0.00000
|
|
21 11PZ -1.35085 0.00000 0.00000 -0.57987 0.00000
|
|
22 12D 0 -0.87694 0.00000 0.00000 -1.00273 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.02571 0.00000 0.95074
|
|
24 12D-1 0.00000 -0.02571 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 1.78449 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 1.78449 0.00000 -0.86055
|
|
27 13D 0 -0.20861 0.00000 0.00000 -0.13045 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.24126 0.00000 -0.22651
|
|
29 13D-1 0.00000 -0.24126 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00050 0.00000 -0.31599
|
|
32 14D 0 0.04440 0.00000 0.00000 0.01896 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.08204 0.00000 -0.07048
|
|
34 14D-1 0.00000 -0.08204 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.09893 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.09893 0.00000 -0.02942
|
|
37 15F 0 1.73022 0.00000 0.00000 0.13095 0.00000
|
|
38 15F+1 0.00000 0.00000 1.00742 0.00000 -0.88301
|
|
39 15F-1 0.00000 1.00742 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -1.39693 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -1.39693 0.00000 0.46893
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -2.03364 0.00000 0.00000 -0.33924 0.00000
|
|
44 16F 0 0.04266 0.00000 0.00000 -0.00720 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.07301 0.00000 0.05071
|
|
46 16F-1 0.00000 -0.07301 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.05185 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.05185 0.00000 -0.02519
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.04762 0.00000 0.00000 0.02627 0.00000
|
|
51 17G 0 -0.13040 0.00000 0.00000 0.05769 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.08158 0.00000 -0.00107
|
|
53 17G-1 0.00000 -0.08158 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.04743 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.04743 0.00000 0.02529
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.30368 0.00000 0.00000 -0.04819 0.00000
|
|
58 17G+4 0.00000 -0.03456 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.03456 0.00000 0.03818
|
|
60 2 H 1S 0.01853 -0.03978 0.00000 -0.00487 0.00000
|
|
61 2S 0.30467 -0.01909 0.00000 0.25631 0.00000
|
|
62 3S -6.04647 1.41403 0.00000 0.03301 0.00000
|
|
63 4S -1.28923 -0.63803 0.00000 -0.11552 0.00000
|
|
64 5PX 0.00000 0.00000 -0.01303 0.00000 0.01674
|
|
65 5PY -0.04535 0.04770 0.00000 0.00775 0.00000
|
|
66 5PZ 0.02587 -0.01682 0.00000 -0.01907 0.00000
|
|
67 6PX 0.00000 0.00000 0.09808 0.00000 -0.09608
|
|
68 6PY 0.27984 -0.32793 0.00000 -0.07708 0.00000
|
|
69 6PZ -0.15021 0.11968 0.00000 0.13169 0.00000
|
|
70 7PX 0.00000 0.00000 -1.14368 0.00000 1.15386
|
|
71 7PY 1.64209 1.02003 0.00000 -0.29734 0.00000
|
|
72 7PZ -1.56403 0.58163 0.00000 -0.77955 0.00000
|
|
73 8D 0 0.00551 -0.01063 0.00000 0.01076 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00512 0.00000 -0.01370
|
|
75 8D-1 -0.00941 0.00166 0.00000 -0.00185 0.00000
|
|
76 8D+2 -0.00237 -0.01442 0.00000 0.00510 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.01507 0.00000 0.00861
|
|
78 9D 0 -0.04106 0.08912 0.00000 -0.08823 0.00000
|
|
79 9D+1 0.00000 0.00000 -0.04232 0.00000 0.10361
|
|
80 9D-1 0.22090 -0.06477 0.00000 -0.00447 0.00000
|
|
81 9D+2 0.12468 0.07756 0.00000 -0.06061 0.00000
|
|
82 9D-2 0.00000 0.00000 0.12281 0.00000 -0.07516
|
|
83 10F 0 0.00183 0.00887 0.00000 0.00276 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00956 0.00000 -0.00184
|
|
85 10F-1 0.00851 -0.00717 0.00000 0.01296 0.00000
|
|
86 10F+2 0.01195 0.01482 0.00000 0.00959 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.00186 0.00000 -0.00478
|
|
88 10F+3 0.00000 0.00000 0.01604 0.00000 -0.01279
|
|
89 10F-3 -0.00293 -0.01234 0.00000 -0.00340 0.00000
|
|
90 3 H 1S 0.01853 0.01989 -0.03445 -0.00487 -0.02025
|
|
91 2S 0.30467 0.00954 -0.01653 0.25631 0.19341
|
|
92 3S -6.04647 -0.70702 1.22459 0.03301 -0.22960
|
|
93 4S -1.28923 0.31902 -0.55255 -0.11552 -0.54482
|
|
94 5PX -0.03927 -0.02630 0.03252 0.00671 0.02391
|
|
95 5PY 0.02267 0.00215 -0.02630 -0.00388 -0.00414
|
|
96 5PZ 0.02587 0.00841 -0.01457 -0.01907 -0.02375
|
|
97 6PX 0.24235 0.18447 -0.22143 -0.06676 -0.16688
|
|
98 6PY -0.13992 -0.00843 0.18447 0.03854 0.04087
|
|
99 6PZ -0.15021 -0.05984 0.10365 0.13169 0.17292
|
|
100 7PX 1.42209 -0.93692 0.47910 -0.25750 0.63464
|
|
101 7PY -0.82105 -0.60276 -0.93692 0.14867 0.29977
|
|
102 7PZ -1.56403 -0.29081 0.50371 -0.77955 -0.95126
|
|
103 8D 0 0.00551 0.00532 -0.00921 0.01076 0.00256
|
|
104 8D+1 -0.00815 0.00150 0.00252 -0.00160 -0.00931
|
|
105 8D-1 0.00470 0.00425 0.00150 0.00092 -0.00254
|
|
106 8D+2 0.00118 -0.01491 -0.00028 -0.00255 0.00212
|
|
107 8D-2 -0.00205 -0.00028 -0.01458 0.00442 0.00493
|
|
108 9D 0 -0.04106 -0.04456 0.07718 -0.08823 -0.02761
|
|
109 9D+1 0.19130 0.00972 -0.05916 -0.00387 0.06305
|
|
110 9D-1 -0.11045 -0.04794 0.00972 0.00223 0.02341
|
|
111 9D+2 -0.06234 0.11150 0.01959 0.03031 -0.01584
|
|
112 9D-2 0.10798 0.01959 0.08888 -0.05249 -0.04773
|
|
113 10F 0 0.00183 -0.00443 0.00768 0.00276 0.01031
|
|
114 10F+1 0.00737 0.00724 -0.00299 0.01122 0.00862
|
|
115 10F-1 -0.00425 0.00538 0.00724 -0.00648 -0.00604
|
|
116 10F+2 -0.00598 0.00231 -0.00722 -0.00479 -0.01110
|
|
117 10F-2 0.01035 -0.00722 0.01065 0.00830 0.01445
|
|
118 10F+3 0.00000 -0.01389 -0.00802 0.00000 0.00639
|
|
119 10F-3 -0.00293 0.00617 -0.01069 -0.00340 -0.01107
|
|
120 4 H 1S 0.01853 0.01989 0.03445 -0.00487 0.02025
|
|
121 2S 0.30467 0.00954 0.01653 0.25631 -0.19341
|
|
122 3S -6.04647 -0.70702 -1.22459 0.03301 0.22960
|
|
123 4S -1.28923 0.31902 0.55255 -0.11552 0.54482
|
|
124 5PX 0.03927 0.02630 0.03252 -0.00671 0.02391
|
|
125 5PY 0.02267 0.00215 0.02630 -0.00388 0.00414
|
|
126 5PZ 0.02587 0.00841 0.01457 -0.01907 0.02375
|
|
127 6PX -0.24235 -0.18447 -0.22143 0.06676 -0.16688
|
|
128 6PY -0.13992 -0.00843 -0.18447 0.03854 -0.04087
|
|
129 6PZ -0.15021 -0.05984 -0.10365 0.13169 -0.17292
|
|
130 7PX -1.42209 0.93692 0.47910 0.25750 0.63464
|
|
131 7PY -0.82105 -0.60276 0.93692 0.14867 -0.29977
|
|
132 7PZ -1.56403 -0.29081 -0.50371 -0.77955 0.95126
|
|
133 8D 0 0.00551 0.00532 0.00921 0.01076 -0.00256
|
|
134 8D+1 0.00815 -0.00150 0.00252 0.00160 -0.00931
|
|
135 8D-1 0.00470 0.00425 -0.00150 0.00092 0.00254
|
|
136 8D+2 0.00118 -0.01491 0.00028 -0.00255 -0.00212
|
|
137 8D-2 0.00205 0.00028 -0.01458 -0.00442 0.00493
|
|
138 9D 0 -0.04106 -0.04456 -0.07718 -0.08823 0.02761
|
|
139 9D+1 -0.19130 -0.00972 -0.05916 0.00387 0.06305
|
|
140 9D-1 -0.11045 -0.04794 -0.00972 0.00223 -0.02341
|
|
141 9D+2 -0.06234 0.11150 -0.01959 0.03031 0.01584
|
|
142 9D-2 -0.10798 -0.01959 0.08888 0.05249 -0.04773
|
|
143 10F 0 0.00183 -0.00443 -0.00768 0.00276 -0.01031
|
|
144 10F+1 -0.00737 -0.00724 -0.00299 -0.01122 0.00862
|
|
145 10F-1 -0.00425 0.00538 -0.00724 -0.00648 0.00604
|
|
146 10F+2 -0.00598 0.00231 0.00722 -0.00479 0.01110
|
|
147 10F-2 -0.01035 0.00722 0.01065 -0.00830 0.01445
|
|
148 10F+3 0.00000 0.01389 -0.00802 0.00000 0.00639
|
|
149 10F-3 -0.00293 0.00617 0.01069 -0.00340 0.01107
|
|
46 47 48 49 50
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.37896 1.64534 1.67052 1.67052 1.78901
|
|
1 1 P 1S 0.00000 -0.00145 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.01658 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.02505 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.26105 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 6.69354 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 4.13409 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.07249 0.00000 0.00000
|
|
8 7PY -0.39946 0.00000 0.00000 -0.07249 0.06448
|
|
9 7PZ 0.00000 0.01558 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.01271 0.00000 0.00000
|
|
11 8PY -0.18350 0.00000 0.00000 0.01271 0.12599
|
|
12 8PZ 0.00000 0.08771 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.01689 0.00000 0.00000
|
|
14 9PY 1.76465 0.00000 0.00000 1.01689 0.00362
|
|
15 9PZ 0.00000 0.14580 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 11.75820 0.00000 0.00000
|
|
17 10PY -1.54790 0.00000 0.00000 -11.75820 -5.83122
|
|
18 10PZ 0.00000 -4.92791 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.96996 0.00000 0.00000
|
|
20 11PY 0.54407 0.00000 0.00000 -0.96996 -0.51305
|
|
21 11PZ 0.00000 -0.93304 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.89713 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -3.92866 0.00000 0.00000
|
|
24 12D-1 0.95074 0.00000 0.00000 3.92866 2.23328
|
|
25 12D+2 -0.86055 0.00000 0.00000 2.95514 0.84808
|
|
26 12D-2 0.00000 0.00000 -2.95514 0.00000 0.00000
|
|
27 13D 0 0.00000 0.04964 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -2.65364 0.00000 0.00000
|
|
29 13D-1 -0.22651 0.00000 0.00000 2.65364 1.23498
|
|
30 13D+2 -0.31599 0.00000 0.00000 2.04792 0.83655
|
|
31 13D-2 0.00000 0.00000 -2.04792 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00522 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.02188 0.00000 0.00000
|
|
34 14D-1 -0.07048 0.00000 0.00000 -0.02188 -0.17957
|
|
35 14D+2 -0.02942 0.00000 0.00000 -0.02475 -0.11544
|
|
36 14D-2 0.00000 0.00000 0.02475 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.17790 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.66933 0.00000 0.00000
|
|
39 15F-1 -0.88301 0.00000 0.00000 -0.66933 -0.35593
|
|
40 15F+2 0.46893 0.00000 0.00000 -2.10789 0.19482
|
|
41 15F-2 0.00000 0.00000 2.10789 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.44789 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.22018 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.07265 0.00000 0.00000
|
|
46 16F-1 0.05071 0.00000 0.00000 -0.07265 -0.10019
|
|
47 16F+2 -0.02519 0.00000 0.00000 -0.17868 -0.31464
|
|
48 16F-2 0.00000 0.00000 0.17868 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.26865 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.10146 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.07898 0.00000 0.00000
|
|
53 17G-1 -0.00107 0.00000 0.00000 -0.07898 -0.10569
|
|
54 17G+2 0.02529 0.00000 0.00000 0.10536 0.11262
|
|
55 17G-2 0.00000 0.00000 -0.10536 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.18542 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.03818 0.00000 0.00000 -0.07792 -0.11129
|
|
59 17G-4 0.00000 0.00000 -0.07792 0.00000 0.00000
|
|
60 2 H 1S -0.02338 0.00343 0.00000 0.01485 -0.01124
|
|
61 2S 0.22333 1.25248 0.00000 -0.43078 -1.83608
|
|
62 3S -0.26512 -4.50208 0.00000 11.99982 7.49746
|
|
63 4S -0.62911 -0.43956 0.00000 1.58380 0.04110
|
|
64 5PX 0.00000 0.00000 0.00391 0.00000 0.00000
|
|
65 5PY 0.02630 -0.03453 0.00000 0.03988 0.04600
|
|
66 5PZ -0.02742 0.02363 0.00000 -0.03190 -0.04365
|
|
67 6PX 0.00000 0.00000 -0.03360 0.00000 0.00000
|
|
68 6PY -0.19048 0.11210 0.00000 -0.13523 -0.17931
|
|
69 6PZ 0.19967 -0.10370 0.00000 0.12649 0.21074
|
|
70 7PX 0.00000 0.00000 -0.06865 0.00000 0.00000
|
|
71 7PY 0.46156 1.88338 0.00000 -4.57421 -2.40732
|
|
72 7PZ -1.09842 -0.22702 0.00000 2.97103 1.41400
|
|
73 8D 0 0.00295 -0.01582 0.00000 -0.00055 -0.00612
|
|
74 8D+1 0.00000 0.00000 0.00912 0.00000 0.00000
|
|
75 8D-1 -0.00784 -0.00826 0.00000 0.03342 0.00631
|
|
76 8D+2 0.00370 -0.00753 0.00000 0.02443 0.01457
|
|
77 8D-2 0.00000 0.00000 0.00504 0.00000 0.00000
|
|
78 9D 0 -0.03188 0.13042 0.00000 -0.01588 0.03953
|
|
79 9D+1 0.00000 0.00000 -0.05813 0.00000 0.00000
|
|
80 9D-1 0.04954 0.16569 0.00000 -0.50456 -0.25298
|
|
81 9D+2 -0.03858 0.15217 0.00000 -0.37991 -0.25354
|
|
82 9D-2 0.00000 0.00000 -0.03636 0.00000 0.00000
|
|
83 10F 0 0.01191 0.01172 0.00000 -0.02561 -0.02406
|
|
84 10F+1 0.00000 0.00000 -0.00225 0.00000 0.00000
|
|
85 10F-1 0.01211 0.00084 0.00000 -0.01183 -0.01024
|
|
86 10F+2 0.02086 0.02606 0.00000 -0.04156 -0.04058
|
|
87 10F-2 0.00000 0.00000 -0.00442 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00417 0.00000 0.00000
|
|
89 10F-3 -0.01278 -0.01230 0.00000 0.02883 0.02601
|
|
90 3 H 1S 0.01169 0.00343 -0.01286 -0.00743 0.00562
|
|
91 2S -0.11166 1.25248 0.37307 0.21539 0.91804
|
|
92 3S 0.13256 -4.50208 -10.39215 -5.99991 -3.74873
|
|
93 4S 0.31455 -0.43956 -1.37161 -0.79190 -0.02055
|
|
94 5PX -0.00414 -0.02990 -0.02893 -0.01896 -0.02104
|
|
95 5PY 0.01913 0.01726 0.01896 0.00704 0.00956
|
|
96 5PZ 0.01371 0.02363 0.02762 0.01595 0.02182
|
|
97 6PX 0.04087 0.09708 0.09303 0.07311 0.07041
|
|
98 6PY -0.11968 -0.05605 -0.07311 -0.00861 -0.05736
|
|
99 6PZ -0.09983 -0.10370 -0.10955 -0.06325 -0.10537
|
|
100 7PX 0.29977 1.63106 3.41350 2.01042 1.38918
|
|
101 7PY 0.98079 -0.94169 -2.01042 -1.09206 -0.00119
|
|
102 7PZ 0.54921 -0.22702 -2.57298 -1.48551 -0.70700
|
|
103 8D 0 -0.00148 -0.01582 0.00048 0.00028 0.00306
|
|
104 8D+1 -0.00254 -0.00715 -0.02279 -0.01842 0.00514
|
|
105 8D-1 -0.01223 0.00413 0.01842 0.00152 0.01521
|
|
106 8D+2 0.00738 0.00376 0.01276 0.00233 0.02736
|
|
107 8D-2 0.00212 -0.00652 -0.01706 -0.01276 0.00739
|
|
108 9D 0 0.01594 0.13042 0.01375 0.00794 -0.01976
|
|
109 9D+1 0.02341 0.14349 0.36389 0.24365 0.06057
|
|
110 9D-1 0.09009 -0.08285 -0.24365 -0.08254 -0.14807
|
|
111 9D+2 -0.06602 -0.07608 -0.18025 -0.06771 -0.24654
|
|
112 9D-2 -0.01584 0.13178 0.27584 0.18025 0.00404
|
|
113 10F 0 -0.00595 0.01172 0.02218 0.01281 0.01203
|
|
114 10F+1 -0.00604 0.00073 0.00831 0.00609 0.00389
|
|
115 10F-1 0.00165 -0.00042 -0.00609 -0.00127 -0.00349
|
|
116 10F+2 0.00163 -0.01303 -0.01991 -0.00708 -0.00758
|
|
117 10F-2 -0.01110 0.02257 0.03007 0.01991 0.01905
|
|
118 10F+3 0.01107 0.00000 0.00208 -0.00361 0.01064
|
|
119 10F-3 0.00639 -0.01230 -0.02497 -0.01442 -0.01300
|
|
120 4 H 1S 0.01169 0.00343 0.01286 -0.00743 0.00562
|
|
121 2S -0.11166 1.25248 -0.37307 0.21539 0.91804
|
|
122 3S 0.13256 -4.50208 10.39215 -5.99991 -3.74873
|
|
123 4S 0.31455 -0.43956 1.37161 -0.79190 -0.02055
|
|
124 5PX 0.00414 0.02990 -0.02893 0.01896 0.02104
|
|
125 5PY 0.01913 0.01726 -0.01896 0.00704 0.00956
|
|
126 5PZ 0.01371 0.02363 -0.02762 0.01595 0.02182
|
|
127 6PX -0.04087 -0.09708 0.09303 -0.07311 -0.07041
|
|
128 6PY -0.11968 -0.05605 0.07311 -0.00861 -0.05736
|
|
129 6PZ -0.09983 -0.10370 0.10955 -0.06325 -0.10537
|
|
130 7PX -0.29977 -1.63106 3.41350 -2.01042 -1.38918
|
|
131 7PY 0.98079 -0.94169 2.01042 -1.09206 -0.00119
|
|
132 7PZ 0.54921 -0.22702 2.57298 -1.48551 -0.70700
|
|
133 8D 0 -0.00148 -0.01582 -0.00048 0.00028 0.00306
|
|
134 8D+1 0.00254 0.00715 -0.02279 0.01842 -0.00514
|
|
135 8D-1 -0.01223 0.00413 -0.01842 0.00152 0.01521
|
|
136 8D+2 0.00738 0.00376 -0.01276 0.00233 0.02736
|
|
137 8D-2 -0.00212 0.00652 -0.01706 0.01276 -0.00739
|
|
138 9D 0 0.01594 0.13042 -0.01375 0.00794 -0.01976
|
|
139 9D+1 -0.02341 -0.14349 0.36389 -0.24365 -0.06057
|
|
140 9D-1 0.09009 -0.08285 0.24365 -0.08254 -0.14807
|
|
141 9D+2 -0.06602 -0.07608 0.18025 -0.06771 -0.24654
|
|
142 9D-2 0.01584 -0.13178 0.27584 -0.18025 -0.00404
|
|
143 10F 0 -0.00595 0.01172 -0.02218 0.01281 0.01203
|
|
144 10F+1 0.00604 -0.00073 0.00831 -0.00609 -0.00389
|
|
145 10F-1 0.00165 -0.00042 0.00609 -0.00127 -0.00349
|
|
146 10F+2 0.00163 -0.01303 0.01991 -0.00708 -0.00758
|
|
147 10F-2 0.01110 -0.02257 0.03007 -0.01991 -0.01905
|
|
148 10F+3 -0.01107 0.00000 0.00208 0.00361 -0.01064
|
|
149 10F-3 0.00639 -0.01230 0.02497 -0.01442 -0.01300
|
|
51 52 53 54 55
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.78901 2.18041 2.18041 2.21098 2.21098
|
|
1 1 P 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.06448 0.00946 0.00000 -0.00530 0.00000
|
|
8 7PY 0.00000 0.00000 0.00946 0.00000 -0.00530
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.12599 -0.00204 0.00000 0.00657 0.00000
|
|
11 8PY 0.00000 0.00000 -0.00204 0.00000 0.00657
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00362 -0.09595 0.00000 0.10499 0.00000
|
|
14 9PY 0.00000 0.00000 -0.09595 0.00000 0.10499
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -5.83122 0.77643 0.00000 -0.30957 0.00000
|
|
17 10PY 0.00000 0.00000 0.77643 0.00000 -0.30957
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.51305 0.12406 0.00000 -0.02153 0.00000
|
|
20 11PY 0.00000 0.00000 0.12406 0.00000 -0.02153
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 2.23328 -0.58474 0.00000 -0.17807 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.58474 0.00000 -0.17807
|
|
25 12D+2 0.00000 0.00000 0.25781 0.00000 0.04687
|
|
26 12D-2 0.84808 0.25781 0.00000 0.04687 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 1.23498 -0.02097 0.00000 0.09590 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.02097 0.00000 0.09590
|
|
30 13D+2 0.00000 0.00000 -0.20053 0.00000 0.20154
|
|
31 13D-2 0.83655 -0.20053 0.00000 0.20154 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 -0.17957 -0.00227 0.00000 -0.08108 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.00227 0.00000 -0.08108
|
|
35 14D+2 0.00000 0.00000 0.01790 0.00000 -0.14082
|
|
36 14D-2 -0.11544 0.01790 0.00000 -0.14082 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 -0.35593 0.01568 0.00000 0.25100 0.00000
|
|
39 15F-1 0.00000 0.00000 0.01568 0.00000 0.25100
|
|
40 15F+2 0.00000 0.00000 -0.05333 0.00000 -0.18739
|
|
41 15F-2 0.19482 -0.05333 0.00000 -0.18739 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.10019 0.13696 0.00000 0.17992 0.00000
|
|
46 16F-1 0.00000 0.00000 0.13696 0.00000 0.17992
|
|
47 16F+2 0.00000 0.00000 -0.02294 0.00000 0.11204
|
|
48 16F-2 -0.31464 -0.02294 0.00000 0.11204 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 -0.10569 -0.12561 0.00000 -0.03080 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.12561 0.00000 -0.03080
|
|
54 17G+2 0.00000 0.00000 -0.01758 0.00000 -0.10216
|
|
55 17G-2 0.11262 -0.01758 0.00000 -0.10216 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.13113 0.00000 -0.03316
|
|
59 17G-4 0.11129 -0.13113 0.00000 0.03316 0.00000
|
|
60 2 H 1S 0.00000 0.00000 -0.00010 0.00000 -0.01669
|
|
61 2S 0.00000 0.00000 0.13571 0.00000 -0.38218
|
|
62 3S 0.00000 0.00000 -0.77338 0.00000 0.68510
|
|
63 4S 0.00000 0.00000 -0.08937 0.00000 -0.30939
|
|
64 5PX -0.00259 -0.01612 0.00000 0.02827 0.00000
|
|
65 5PY 0.00000 0.00000 0.01884 0.00000 0.07299
|
|
66 5PZ 0.00000 0.00000 0.03581 0.00000 0.05776
|
|
67 6PX -0.01671 0.11709 0.00000 -0.18957 0.00000
|
|
68 6PY 0.00000 0.00000 -0.14364 0.00000 -0.60360
|
|
69 6PZ 0.00000 0.00000 -0.25162 0.00000 -0.40427
|
|
70 7PX 0.80086 -0.36067 0.00000 0.06909 0.00000
|
|
71 7PY 0.00000 0.00000 0.40766 0.00000 0.42865
|
|
72 7PZ 0.00000 0.00000 0.07834 0.00000 0.50545
|
|
73 8D 0 0.00000 0.00000 -0.05181 0.00000 0.00757
|
|
74 8D+1 0.01818 -0.01221 0.00000 -0.05490 0.00000
|
|
75 8D-1 0.00000 0.00000 -0.05083 0.00000 -0.00942
|
|
76 8D+2 0.00000 0.00000 0.06921 0.00000 -0.03206
|
|
77 8D-2 0.03162 0.00312 0.00000 -0.05077 0.00000
|
|
78 9D 0 0.00000 0.00000 0.39075 0.00000 -0.09330
|
|
79 9D+1 -0.11310 0.09226 0.00000 0.41395 0.00000
|
|
80 9D-1 0.00000 0.00000 0.42250 0.00000 0.07227
|
|
81 9D+2 0.00000 0.00000 -0.53844 0.00000 0.21868
|
|
82 9D-2 -0.24421 -0.02465 0.00000 0.41648 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00140 0.00000 0.00432
|
|
84 10F+1 -0.00124 0.00082 0.00000 -0.00149 0.00000
|
|
85 10F-1 0.00000 0.00000 -0.00504 0.00000 -0.02131
|
|
86 10F+2 0.00000 0.00000 -0.00048 0.00000 0.00323
|
|
87 10F-2 0.00342 0.01099 0.00000 -0.00191 0.00000
|
|
88 10F+3 -0.01228 -0.00049 0.00000 -0.00105 0.00000
|
|
89 10F-3 0.00000 0.00000 -0.01112 0.00000 -0.00369
|
|
90 3 H 1S -0.00974 -0.00009 0.00005 -0.01446 0.00835
|
|
91 2S -1.59009 0.11753 -0.06786 -0.33098 0.19109
|
|
92 3S 6.49299 -0.66976 0.38669 0.59332 -0.34255
|
|
93 4S 0.03559 -0.07740 0.04469 -0.26794 0.15469
|
|
94 5PX 0.03385 0.01010 -0.01514 0.06181 -0.01936
|
|
95 5PY -0.02104 -0.01514 -0.00738 -0.01936 0.03945
|
|
96 5PZ -0.03780 0.03101 -0.01790 0.05002 -0.02888
|
|
97 6PX -0.13866 -0.07846 0.11290 -0.50009 0.17928
|
|
98 6PY 0.07041 0.11290 0.05191 0.17928 -0.29308
|
|
99 6PZ 0.18251 -0.21791 0.12581 -0.35011 0.20214
|
|
100 7PX -1.60527 0.21558 -0.33270 0.33876 -0.15569
|
|
101 7PY 1.38918 -0.33270 -0.16859 -0.15569 0.15898
|
|
102 7PZ 1.22456 0.06784 -0.03917 0.43773 -0.25273
|
|
103 8D 0 -0.00530 -0.04487 0.02591 0.00655 -0.00378
|
|
104 8D+1 0.00928 -0.04118 0.01672 -0.02079 -0.01970
|
|
105 8D-1 0.00514 0.01672 -0.02187 -0.01970 -0.04353
|
|
106 8D+2 0.00739 -0.02862 0.01964 -0.00810 -0.04609
|
|
107 8D-2 0.01883 0.05269 -0.02862 -0.03674 -0.00810
|
|
108 9D 0 0.03423 0.33840 -0.19537 -0.08080 0.04665
|
|
109 9D+1 -0.21801 0.33994 -0.14300 0.15769 0.14795
|
|
110 9D-1 0.06057 -0.14300 0.17482 0.14795 0.32853
|
|
111 9D+2 0.00404 0.22248 -0.15310 0.08565 0.36703
|
|
112 9D-2 -0.25121 -0.41000 0.22248 0.26813 0.08565
|
|
113 10F 0 -0.02083 0.00121 -0.00070 0.00374 -0.00216
|
|
114 10F+1 -0.00799 -0.00358 0.00254 -0.01635 0.00858
|
|
115 10F-1 0.00389 0.00254 -0.00065 0.00858 -0.00644
|
|
116 10F+2 0.01905 0.00497 0.00812 -0.00223 -0.00062
|
|
117 10F-2 -0.02958 0.00239 0.00497 0.00195 -0.00223
|
|
118 10F+3 0.00614 0.00024 0.00042 0.00053 0.00091
|
|
119 10F-3 0.02252 -0.00963 0.00556 -0.00319 0.00184
|
|
120 4 H 1S 0.00974 0.00009 0.00005 0.01446 0.00835
|
|
121 2S 1.59009 -0.11753 -0.06786 0.33098 0.19109
|
|
122 3S -6.49299 0.66976 0.38669 -0.59332 -0.34255
|
|
123 4S -0.03559 0.07740 0.04469 0.26794 0.15469
|
|
124 5PX 0.03385 0.01010 0.01514 0.06181 0.01936
|
|
125 5PY 0.02104 0.01514 -0.00738 0.01936 0.03945
|
|
126 5PZ 0.03780 -0.03101 -0.01790 -0.05002 -0.02888
|
|
127 6PX -0.13866 -0.07846 -0.11290 -0.50009 -0.17928
|
|
128 6PY -0.07041 -0.11290 0.05191 -0.17928 -0.29308
|
|
129 6PZ -0.18251 0.21791 0.12581 0.35011 0.20214
|
|
130 7PX -1.60527 0.21558 0.33270 0.33876 0.15569
|
|
131 7PY -1.38918 0.33270 -0.16859 0.15569 0.15898
|
|
132 7PZ -1.22456 -0.06784 -0.03917 -0.43773 -0.25273
|
|
133 8D 0 0.00530 0.04487 0.02591 -0.00655 -0.00378
|
|
134 8D+1 0.00928 -0.04118 -0.01672 -0.02079 0.01970
|
|
135 8D-1 -0.00514 -0.01672 -0.02187 0.01970 -0.04353
|
|
136 8D+2 -0.00739 0.02862 0.01964 0.00810 -0.04609
|
|
137 8D-2 0.01883 0.05269 0.02862 -0.03674 0.00810
|
|
138 9D 0 -0.03423 -0.33840 -0.19537 0.08080 0.04665
|
|
139 9D+1 -0.21801 0.33994 0.14300 0.15769 -0.14795
|
|
140 9D-1 -0.06057 0.14300 0.17482 -0.14795 0.32853
|
|
141 9D+2 -0.00404 -0.22248 -0.15310 -0.08565 0.36703
|
|
142 9D-2 -0.25121 -0.41000 -0.22248 0.26813 -0.08565
|
|
143 10F 0 0.02083 -0.00121 -0.00070 -0.00374 -0.00216
|
|
144 10F+1 -0.00799 -0.00358 -0.00254 -0.01635 -0.00858
|
|
145 10F-1 -0.00389 -0.00254 -0.00065 -0.00858 -0.00644
|
|
146 10F+2 -0.01905 -0.00497 0.00812 0.00223 -0.00062
|
|
147 10F-2 -0.02958 0.00239 -0.00497 0.00195 0.00223
|
|
148 10F+3 0.00614 0.00024 -0.00042 0.00053 -0.00091
|
|
149 10F-3 -0.02252 0.00963 0.00556 0.00319 0.00184
|
|
56 57 58 59 60
|
|
(A2)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.22610 2.24593 2.44478 2.47540 2.47540
|
|
1 1 P 1S 0.00000 -0.13634 -0.04191 0.00000 0.00000
|
|
2 2S 0.00000 0.00418 -0.02105 0.00000 0.00000
|
|
3 3S 0.00000 -1.44185 -0.48203 0.00000 0.00000
|
|
4 4S 0.00000 -10.99940 -3.88240 0.00000 0.00000
|
|
5 5S 0.00000 22.72160 7.58852 0.00000 0.00000
|
|
6 6S 0.00000 5.26777 3.45400 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.05798
|
|
8 7PY 0.00000 0.00000 0.00000 -0.05798 0.00000
|
|
9 7PZ 0.00000 0.10691 -0.00719 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02317
|
|
11 8PY 0.00000 0.00000 0.00000 0.02317 0.00000
|
|
12 8PZ 0.00000 0.12563 0.03427 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.44854
|
|
14 9PY 0.00000 0.00000 0.00000 0.44854 0.00000
|
|
15 9PZ 0.00000 0.13094 0.36322 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.21174
|
|
17 10PY 0.00000 0.00000 0.00000 -3.21174 0.00000
|
|
18 10PZ 0.00000 -10.27494 -4.15593 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 1.03283
|
|
20 11PY 0.00000 0.00000 0.00000 -1.03283 0.00000
|
|
21 11PZ 0.00000 -0.50117 -0.74831 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.25695 0.39322 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -2.07573
|
|
24 12D-1 0.00000 0.00000 0.00000 2.07573 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.93406 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.93406
|
|
27 13D 0 0.00000 -0.22514 -0.38310 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.22989
|
|
29 13D-1 0.00000 0.00000 0.00000 0.22989 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.26321 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.26321
|
|
32 14D 0 0.00000 0.01699 -0.05405 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.21023
|
|
34 14D-1 0.00000 0.00000 0.00000 0.21023 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.05197 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.05197
|
|
37 15F 0 0.00000 1.35493 0.21919 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.97121
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.97121 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.51017 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.51017
|
|
42 15F+3 0.25179 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -1.36968 -1.15386 0.00000 0.00000
|
|
44 16F 0 0.00000 0.26002 0.02351 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.21722
|
|
46 16F-1 0.00000 0.00000 0.00000 0.21722 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.03709 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.03709
|
|
49 16F+3 -0.35006 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.32240 0.17815 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.04295 -0.32259 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.20373
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.20373 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.00224 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00224
|
|
56 17G+3 0.13910 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.21030 0.00458 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.20344 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.20344
|
|
60 2 H 1S 0.00000 0.00054 0.00798 -0.00131 0.00000
|
|
61 2S 0.00000 0.34925 0.23144 0.06312 0.00000
|
|
62 3S 0.00000 -8.30822 -3.52238 3.35459 0.00000
|
|
63 4S 0.00000 -0.83021 -0.49946 0.94785 0.00000
|
|
64 5PX -0.09775 0.00000 0.00000 0.00000 -0.03528
|
|
65 5PY 0.00000 -0.03785 -0.00893 0.04378 0.00000
|
|
66 5PZ 0.00000 0.01025 0.04619 0.08102 0.00000
|
|
67 6PX 0.71736 0.00000 0.00000 0.00000 0.29744
|
|
68 6PY 0.00000 0.12918 0.07546 -0.29441 0.00000
|
|
69 6PZ 0.00000 0.02671 -0.35870 -0.65951 0.00000
|
|
70 7PX -0.43667 0.00000 0.00000 0.00000 -0.56192
|
|
71 7PY 0.00000 3.52824 1.33122 -1.03338 0.00000
|
|
72 7PZ 0.00000 -2.22066 -0.46597 0.84197 0.00000
|
|
73 8D 0 0.00000 -0.01096 0.05899 0.02770 0.00000
|
|
74 8D+1 0.01116 0.00000 0.00000 0.00000 -0.06664
|
|
75 8D-1 0.00000 -0.03249 0.01844 0.01303 0.00000
|
|
76 8D+2 0.00000 -0.01804 -0.02382 0.01569 0.00000
|
|
77 8D-2 0.02132 0.00000 0.00000 0.00000 -0.02398
|
|
78 9D 0 0.00000 0.10540 -0.49061 -0.25717 0.00000
|
|
79 9D+1 -0.06041 0.00000 0.00000 0.00000 0.56931
|
|
80 9D-1 0.00000 0.49934 -0.05429 -0.14626 0.00000
|
|
81 9D+2 0.00000 0.33302 0.27662 -0.17474 0.00000
|
|
82 9D-2 -0.21770 0.00000 0.00000 0.00000 0.19863
|
|
83 10F 0 0.00000 0.01833 0.01136 0.00519 0.00000
|
|
84 10F+1 0.00251 0.00000 0.00000 0.00000 0.00088
|
|
85 10F-1 0.00000 0.01785 -0.00637 -0.02020 0.00000
|
|
86 10F+2 0.00000 0.04392 0.00477 -0.00335 0.00000
|
|
87 10F-2 0.00730 0.00000 0.00000 0.00000 0.01119
|
|
88 10F+3 0.02018 0.00000 0.00000 0.00000 0.01408
|
|
89 10F-3 0.00000 -0.02027 -0.01470 -0.00575 0.00000
|
|
90 3 H 1S 0.00000 0.00054 0.00798 0.00066 0.00114
|
|
91 2S 0.00000 0.34925 0.23144 -0.03156 -0.05466
|
|
92 3S 0.00000 -8.30822 -3.52238 -1.67729 -2.90516
|
|
93 4S 0.00000 -0.83021 -0.49946 -0.47393 -0.82087
|
|
94 5PX 0.04887 -0.03278 -0.00774 -0.00368 -0.04165
|
|
95 5PY 0.08465 0.01892 0.00447 0.03740 0.00368
|
|
96 5PZ 0.00000 0.01025 0.04619 -0.04051 -0.07017
|
|
97 6PX -0.35868 0.11187 0.06535 -0.00131 0.29517
|
|
98 6PY -0.62125 -0.06459 -0.03773 -0.29668 0.00131
|
|
99 6PZ 0.00000 0.02671 -0.35870 0.32975 0.57115
|
|
100 7PX 0.21833 3.05554 1.15287 0.69079 0.63455
|
|
101 7PY 0.37817 -1.76412 -0.66561 0.16310 -0.69079
|
|
102 7PZ 0.00000 -2.22066 -0.46597 -0.42098 -0.72916
|
|
103 8D 0 0.00000 -0.01096 0.05899 -0.01385 -0.02399
|
|
104 8D+1 -0.00558 -0.02814 0.01597 0.02321 -0.02644
|
|
105 8D-1 -0.00966 0.01625 -0.00922 0.05324 -0.02321
|
|
106 8D+2 -0.01847 0.00902 0.01191 0.02190 -0.00359
|
|
107 8D-2 -0.01066 -0.01563 -0.02063 0.00359 -0.01776
|
|
108 9D 0 0.00000 0.10540 -0.49061 0.12859 0.22272
|
|
109 9D+1 0.03020 0.43244 -0.04702 -0.18319 0.25202
|
|
110 9D-1 0.05231 -0.24967 0.02714 -0.46355 0.18319
|
|
111 9D+2 0.18853 -0.16651 -0.13831 -0.19266 0.01034
|
|
112 9D-2 0.10885 0.28841 0.23956 -0.01034 0.18071
|
|
113 10F 0 0.00000 0.01833 0.01136 -0.00259 -0.00449
|
|
114 10F+1 -0.00126 0.01546 -0.00552 0.00836 0.01537
|
|
115 10F-1 -0.00217 -0.00892 0.00318 -0.00571 -0.00836
|
|
116 10F+2 -0.00632 -0.02196 -0.00238 -0.00923 0.00340
|
|
117 10F-2 -0.00365 0.03804 0.00413 -0.00340 0.00531
|
|
118 10F+3 0.02018 0.00000 0.00000 0.01219 -0.00704
|
|
119 10F-3 0.00000 -0.02027 -0.01470 0.00287 0.00498
|
|
120 4 H 1S 0.00000 0.00054 0.00798 0.00066 -0.00114
|
|
121 2S 0.00000 0.34925 0.23144 -0.03156 0.05466
|
|
122 3S 0.00000 -8.30822 -3.52238 -1.67729 2.90516
|
|
123 4S 0.00000 -0.83021 -0.49946 -0.47393 0.82087
|
|
124 5PX 0.04887 0.03278 0.00774 0.00368 -0.04165
|
|
125 5PY -0.08465 0.01892 0.00447 0.03740 -0.00368
|
|
126 5PZ 0.00000 0.01025 0.04619 -0.04051 0.07017
|
|
127 6PX -0.35868 -0.11187 -0.06535 0.00131 0.29517
|
|
128 6PY 0.62125 -0.06459 -0.03773 -0.29668 -0.00131
|
|
129 6PZ 0.00000 0.02671 -0.35870 0.32975 -0.57115
|
|
130 7PX 0.21833 -3.05554 -1.15287 -0.69079 0.63455
|
|
131 7PY -0.37817 -1.76412 -0.66561 0.16310 0.69079
|
|
132 7PZ 0.00000 -2.22066 -0.46597 -0.42098 0.72916
|
|
133 8D 0 0.00000 -0.01096 0.05899 -0.01385 0.02399
|
|
134 8D+1 -0.00558 0.02814 -0.01597 -0.02321 -0.02644
|
|
135 8D-1 0.00966 0.01625 -0.00922 0.05324 0.02321
|
|
136 8D+2 0.01847 0.00902 0.01191 0.02190 0.00359
|
|
137 8D-2 -0.01066 0.01563 0.02063 -0.00359 -0.01776
|
|
138 9D 0 0.00000 0.10540 -0.49061 0.12859 -0.22272
|
|
139 9D+1 0.03020 -0.43244 0.04702 0.18319 0.25202
|
|
140 9D-1 -0.05231 -0.24967 0.02714 -0.46355 -0.18319
|
|
141 9D+2 -0.18853 -0.16651 -0.13831 -0.19266 -0.01034
|
|
142 9D-2 0.10885 -0.28841 -0.23956 0.01034 0.18071
|
|
143 10F 0 0.00000 0.01833 0.01136 -0.00259 0.00449
|
|
144 10F+1 -0.00126 -0.01546 0.00552 -0.00836 0.01537
|
|
145 10F-1 0.00217 -0.00892 0.00318 -0.00571 0.00836
|
|
146 10F+2 0.00632 -0.02196 -0.00238 -0.00923 -0.00340
|
|
147 10F-2 -0.00365 -0.03804 -0.00413 0.00340 0.00531
|
|
148 10F+3 0.02018 0.00000 0.00000 -0.01219 -0.00704
|
|
149 10F-3 0.00000 -0.02027 -0.01470 0.00287 -0.00498
|
|
61 62 63 64 65
|
|
(E)--V (E)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.49041 2.49041 2.49090 2.53941 2.67163
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.02496 -0.03258
|
|
2 2S 0.00000 0.00000 0.00000 -0.03111 -0.06221
|
|
3 3S 0.00000 0.00000 0.00000 -0.30215 -0.43004
|
|
4 4S 0.00000 0.00000 0.00000 -1.93221 -2.64213
|
|
5 5S 0.00000 0.00000 0.00000 2.90191 3.64720
|
|
6 6S 0.00000 0.00000 0.00000 2.14563 -0.53858
|
|
7 7PX 0.05412 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.05412 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00830 0.01663
|
|
10 8PX 0.02230 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.02230 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.01827 -0.06043
|
|
13 9PX -0.43795 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.43795 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.23971 0.20838
|
|
16 10PX 1.08397 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.08397 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -2.08893 -0.71579
|
|
19 11PX 0.47337 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.47337 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.64489 0.38323
|
|
22 12D 0 0.00000 0.00000 0.00000 0.02511 -0.78585
|
|
23 12D+1 -0.79287 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.79287 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.46112 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.46112 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.42164 -0.61028
|
|
28 13D+1 -0.20560 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.20560 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.32740 0.00000 0.00000 0.00000
|
|
31 13D-2 0.32740 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.55915 0.32158
|
|
33 14D+1 0.27606 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.27606 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.46041 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.46041 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.76651 0.93532
|
|
38 15F+1 0.04392 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.04392 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.63693 0.00000 0.00000 0.00000
|
|
41 15F-2 0.63693 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.98675 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.39241 -0.89869
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.19028 -0.35854
|
|
45 16F+1 0.14652 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.14652 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.37715 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.37715 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.21061 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.27022 0.29442
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00083 0.17670
|
|
52 17G+1 -0.05398 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.05398 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.06276 0.00000 0.00000 0.00000
|
|
55 17G-2 0.06276 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.03209 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.05985 0.19238
|
|
58 17G+4 0.00000 -0.08728 0.00000 0.00000 0.00000
|
|
59 17G-4 -0.08728 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 -0.00459 0.00000 0.00379 -0.00343
|
|
61 2S 0.00000 0.06829 0.00000 0.03037 -0.13312
|
|
62 3S 0.00000 1.10864 0.00000 -1.64019 -1.17309
|
|
63 4S 0.00000 0.14072 0.00000 -0.28172 0.40987
|
|
64 5PX -0.13297 0.00000 -0.01408 0.00000 0.00000
|
|
65 5PY 0.00000 -0.00446 0.00000 0.02352 -0.08673
|
|
66 5PZ 0.00000 -0.04534 0.00000 0.09003 0.00585
|
|
67 6PX 1.06010 0.00000 0.09606 0.00000 0.00000
|
|
68 6PY 0.00000 -0.01111 0.00000 -0.16021 0.85348
|
|
69 6PZ 0.00000 0.39619 0.00000 -0.74587 -0.08729
|
|
70 7PX -0.75746 0.00000 0.31624 0.00000 0.00000
|
|
71 7PY 0.00000 -0.05665 0.00000 0.62789 -0.61469
|
|
72 7PZ 0.00000 -0.23854 0.00000 0.30436 -0.60193
|
|
73 8D 0 0.00000 -0.00426 0.00000 -0.03190 0.01098
|
|
74 8D+1 -0.00082 0.00000 -0.08206 0.00000 0.00000
|
|
75 8D-1 0.00000 -0.02842 0.00000 -0.00306 0.01006
|
|
76 8D+2 0.00000 0.01009 0.00000 0.02527 0.03566
|
|
77 8D-2 -0.00670 0.00000 -0.01537 0.00000 0.00000
|
|
78 9D 0 0.00000 0.01775 0.00000 0.26834 -0.14762
|
|
79 9D+1 0.00387 0.00000 0.72498 0.00000 0.00000
|
|
80 9D-1 0.00000 0.27508 0.00000 0.05020 0.00949
|
|
81 9D+2 0.00000 -0.07384 0.00000 -0.19329 -0.30575
|
|
82 9D-2 0.04706 0.00000 0.11546 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00294 0.00000 -0.00547 -0.00827
|
|
84 10F+1 -0.00604 0.00000 -0.00401 0.00000 0.00000
|
|
85 10F-1 0.00000 0.01759 0.00000 -0.02086 0.02265
|
|
86 10F+2 0.00000 0.01470 0.00000 -0.00647 0.00050
|
|
87 10F-2 0.02669 0.00000 0.00134 0.00000 0.00000
|
|
88 10F+3 0.02198 0.00000 -0.00316 0.00000 0.00000
|
|
89 10F-3 0.00000 -0.01064 0.00000 -0.00695 0.01200
|
|
90 3 H 1S 0.00397 0.00229 0.00000 0.00379 -0.00343
|
|
91 2S -0.05914 -0.03415 0.00000 0.03037 -0.13312
|
|
92 3S -0.96011 -0.55432 0.00000 -1.64019 -1.17309
|
|
93 4S -0.12186 -0.07036 0.00000 -0.28172 0.40987
|
|
94 5PX -0.02990 0.05951 0.00704 0.02037 -0.07511
|
|
95 5PY -0.05951 0.09861 0.01219 -0.01176 0.04336
|
|
96 5PZ 0.03927 0.02267 0.00000 0.09003 0.00585
|
|
97 6PX 0.27336 -0.45422 -0.04803 -0.13874 0.73913
|
|
98 6PY 0.45422 -0.79785 -0.08319 0.08010 -0.42674
|
|
99 6PZ -0.34311 -0.19809 0.00000 -0.74587 -0.08729
|
|
100 7PX -0.14688 0.35252 -0.15812 0.54377 -0.53233
|
|
101 7PY -0.35252 0.55393 -0.27388 -0.31394 0.30734
|
|
102 7PZ 0.20659 0.11927 0.00000 0.30436 -0.60193
|
|
103 8D 0 0.00369 0.00213 0.00000 -0.03190 0.01098
|
|
104 8D+1 0.02111 0.01266 0.04103 -0.00265 0.00871
|
|
105 8D-1 -0.01266 -0.00649 0.07106 0.00153 -0.00503
|
|
106 8D+2 0.00147 0.00755 0.01331 -0.01263 -0.01783
|
|
107 8D-2 -0.00924 -0.00147 0.00769 0.02188 0.03088
|
|
108 9D 0 -0.01538 -0.00888 0.00000 0.26834 -0.14762
|
|
109 9D+1 -0.20534 -0.12079 -0.36249 0.04347 0.00822
|
|
110 9D-1 0.12079 0.06587 -0.62785 -0.02510 -0.00474
|
|
111 9D+2 -0.01160 -0.05376 -0.09999 0.09664 0.15288
|
|
112 9D-2 0.06715 0.01160 -0.05773 -0.16739 -0.26479
|
|
113 10F 0 -0.00254 -0.00147 0.00000 -0.00547 -0.00827
|
|
114 10F+1 -0.01470 -0.00500 0.00201 -0.01806 0.01961
|
|
115 10F-1 0.00500 0.00893 0.00347 0.01043 -0.01132
|
|
116 10F+2 0.01792 -0.01635 -0.00116 0.00323 -0.00025
|
|
117 10F-2 -0.00435 -0.01792 -0.00067 -0.00560 0.00043
|
|
118 10F+3 -0.01099 0.01904 -0.00316 0.00000 0.00000
|
|
119 10F-3 0.00922 0.00532 0.00000 -0.00695 0.01200
|
|
120 4 H 1S -0.00397 0.00229 0.00000 0.00379 -0.00343
|
|
121 2S 0.05914 -0.03415 0.00000 0.03037 -0.13312
|
|
122 3S 0.96011 -0.55432 0.00000 -1.64019 -1.17309
|
|
123 4S 0.12186 -0.07036 0.00000 -0.28172 0.40987
|
|
124 5PX -0.02990 -0.05951 0.00704 -0.02037 0.07511
|
|
125 5PY 0.05951 0.09861 -0.01219 -0.01176 0.04336
|
|
126 5PZ -0.03927 0.02267 0.00000 0.09003 0.00585
|
|
127 6PX 0.27336 0.45422 -0.04803 0.13874 -0.73913
|
|
128 6PY -0.45422 -0.79785 0.08319 0.08010 -0.42674
|
|
129 6PZ 0.34311 -0.19809 0.00000 -0.74587 -0.08729
|
|
130 7PX -0.14688 -0.35252 -0.15812 -0.54377 0.53233
|
|
131 7PY 0.35252 0.55393 0.27388 -0.31394 0.30734
|
|
132 7PZ -0.20659 0.11927 0.00000 0.30436 -0.60193
|
|
133 8D 0 -0.00369 0.00213 0.00000 -0.03190 0.01098
|
|
134 8D+1 0.02111 -0.01266 0.04103 0.00265 -0.00871
|
|
135 8D-1 0.01266 -0.00649 -0.07106 0.00153 -0.00503
|
|
136 8D+2 -0.00147 0.00755 -0.01331 -0.01263 -0.01783
|
|
137 8D-2 -0.00924 0.00147 0.00769 -0.02188 -0.03088
|
|
138 9D 0 0.01538 -0.00888 0.00000 0.26834 -0.14762
|
|
139 9D+1 -0.20534 0.12079 -0.36249 -0.04347 -0.00822
|
|
140 9D-1 -0.12079 0.06587 0.62785 -0.02510 -0.00474
|
|
141 9D+2 0.01160 -0.05376 0.09999 0.09664 0.15288
|
|
142 9D-2 0.06715 -0.01160 -0.05773 0.16739 0.26479
|
|
143 10F 0 0.00254 -0.00147 0.00000 -0.00547 -0.00827
|
|
144 10F+1 -0.01470 0.00500 0.00201 0.01806 -0.01961
|
|
145 10F-1 -0.00500 0.00893 -0.00347 0.01043 -0.01132
|
|
146 10F+2 -0.01792 -0.01635 0.00116 0.00323 -0.00025
|
|
147 10F-2 -0.00435 0.01792 -0.00067 0.00560 -0.00043
|
|
148 10F+3 -0.01099 -0.01904 -0.00316 0.00000 0.00000
|
|
149 10F-3 -0.00922 0.00532 0.00000 -0.00695 0.01200
|
|
66 67 68 69 70
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.70826 2.70826 2.81925 2.83156 2.83156
|
|
1 1 P 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.10845 0.00000 -0.01050 0.00000
|
|
8 7PY -0.10845 0.00000 0.00000 0.00000 -0.01050
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.12782 0.00000 0.00455 0.00000
|
|
11 8PY -0.12782 0.00000 0.00000 0.00000 0.00455
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.66654 0.00000 0.13327 0.00000
|
|
14 9PY 0.66654 0.00000 0.00000 0.00000 0.13327
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 1.39452 0.00000 -0.98247 0.00000
|
|
17 10PY 1.39452 0.00000 0.00000 0.00000 -0.98247
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.30442 0.00000 -0.21937 0.00000
|
|
20 11PY 0.30442 0.00000 0.00000 0.00000 -0.21937
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.02628 0.00000 1.22644 0.00000
|
|
24 12D-1 0.02628 0.00000 0.00000 0.00000 1.22644
|
|
25 12D+2 0.43612 0.00000 0.00000 0.00000 -1.02487
|
|
26 12D-2 0.00000 0.43612 0.00000 -1.02487 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.57916 0.00000 0.05339 0.00000
|
|
29 13D-1 -0.57916 0.00000 0.00000 0.00000 0.05339
|
|
30 13D+2 -0.02462 0.00000 0.00000 0.00000 0.05805
|
|
31 13D-2 0.00000 -0.02462 0.00000 0.05805 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.30519 0.00000 0.43000 0.00000
|
|
34 14D-1 0.30519 0.00000 0.00000 0.00000 0.43000
|
|
35 14D+2 0.05568 0.00000 0.00000 0.00000 -0.56893
|
|
36 14D-2 0.00000 0.05568 0.00000 -0.56893 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.57590 0.00000 -1.00432 0.00000
|
|
39 15F-1 -0.57590 0.00000 0.00000 0.00000 -1.00432
|
|
40 15F+2 -0.96432 0.00000 0.00000 0.00000 0.46419
|
|
41 15F-2 0.00000 -0.96432 0.00000 0.46419 0.00000
|
|
42 15F+3 0.00000 0.00000 1.09687 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.24824 0.00000 0.17858 0.00000
|
|
46 16F-1 0.24824 0.00000 0.00000 0.00000 0.17858
|
|
47 16F+2 0.51779 0.00000 0.00000 0.00000 -0.04086
|
|
48 16F-2 0.00000 0.51779 0.00000 -0.04086 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.50590 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.08072 0.00000 0.07775 0.00000
|
|
53 17G-1 0.08072 0.00000 0.00000 0.00000 0.07775
|
|
54 17G+2 0.23970 0.00000 0.00000 0.00000 0.07599
|
|
55 17G-2 0.00000 0.23970 0.00000 0.07599 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.49512 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.15067 0.00000 0.00000 0.00000 0.01318
|
|
59 17G-4 0.00000 -0.15067 0.00000 -0.01318 0.00000
|
|
60 2 H 1S 0.00350 0.00000 0.00000 0.00000 0.00020
|
|
61 2S 0.43612 0.00000 0.00000 0.00000 -0.11832
|
|
62 3S -0.85958 0.00000 0.00000 0.00000 0.74544
|
|
63 4S -0.68784 0.00000 0.00000 0.00000 0.16901
|
|
64 5PX 0.00000 -0.05173 0.05860 0.04603 0.00000
|
|
65 5PY 0.04470 0.00000 0.00000 0.00000 -0.03136
|
|
66 5PZ -0.06262 0.00000 0.00000 0.00000 -0.04300
|
|
67 6PX 0.00000 0.45958 -0.50103 -0.40345 0.00000
|
|
68 6PY -0.53904 0.00000 0.00000 0.00000 0.27373
|
|
69 6PZ 0.63812 0.00000 0.00000 0.00000 0.35320
|
|
70 7PX 0.00000 -1.04331 1.11603 1.26854 0.00000
|
|
71 7PY 1.01356 0.00000 0.00000 0.00000 -0.96322
|
|
72 7PZ -1.38776 0.00000 0.00000 0.00000 -0.92428
|
|
73 8D 0 0.01972 0.00000 0.00000 0.00000 0.07479
|
|
74 8D+1 0.00000 0.04850 -0.02054 -0.03555 0.00000
|
|
75 8D-1 -0.05184 0.00000 0.00000 0.00000 -0.02582
|
|
76 8D+2 -0.01165 0.00000 0.00000 0.00000 0.02904
|
|
77 8D-2 0.00000 -0.02660 0.05461 0.06668 0.00000
|
|
78 9D 0 -0.24931 0.00000 0.00000 0.00000 -0.73721
|
|
79 9D+1 0.00000 -0.48482 0.28204 0.31420 0.00000
|
|
80 9D-1 0.59064 0.00000 0.00000 0.00000 0.25362
|
|
81 9D+2 0.12444 0.00000 0.00000 0.00000 -0.29251
|
|
82 9D-2 0.00000 0.33733 -0.65788 -0.55910 0.00000
|
|
83 10F 0 0.00964 0.00000 0.00000 0.00000 0.00470
|
|
84 10F+1 0.00000 0.00411 0.01996 -0.01116 0.00000
|
|
85 10F-1 0.02533 0.00000 0.00000 0.00000 -0.00454
|
|
86 10F+2 0.03434 0.00000 0.00000 0.00000 -0.00257
|
|
87 10F-2 0.00000 0.01347 -0.03796 0.03645 0.00000
|
|
88 10F+3 0.00000 0.02091 -0.00702 -0.00126 0.00000
|
|
89 10F-3 -0.00974 0.00000 0.00000 0.00000 -0.00142
|
|
90 3 H 1S -0.00175 0.00303 0.00000 0.00018 -0.00010
|
|
91 2S -0.21806 0.37769 0.00000 -0.10246 0.05916
|
|
92 3S 0.42979 -0.74442 0.00000 0.64557 -0.37272
|
|
93 4S 0.34392 -0.59569 0.00000 0.14637 -0.08451
|
|
94 5PX -0.04176 0.02059 -0.02930 -0.01201 0.03351
|
|
95 5PY -0.02763 -0.04176 -0.05075 0.03351 0.02669
|
|
96 5PZ 0.03131 -0.05423 0.00000 -0.03724 0.02150
|
|
97 6PX 0.43241 -0.28938 0.25051 0.10443 -0.29323
|
|
98 6PY 0.20993 0.43241 0.43390 -0.29323 -0.23415
|
|
99 6PZ -0.31906 0.55262 0.00000 0.30588 -0.17660
|
|
100 7PX -0.89065 0.49934 -0.55802 -0.40528 0.96638
|
|
101 7PY -0.52909 -0.89065 -0.96651 0.96638 0.71060
|
|
102 7PZ 0.69388 -1.20184 0.00000 -0.80045 0.46214
|
|
103 8D 0 -0.00986 0.01708 0.00000 0.06477 -0.03740
|
|
104 8D+1 0.04345 -0.02676 0.01027 -0.02825 -0.00421
|
|
105 8D-1 0.02341 0.04345 0.01779 -0.00421 -0.03311
|
|
106 8D+2 -0.02287 -0.00648 -0.04729 0.01630 0.05727
|
|
107 8D-2 -0.00648 -0.01539 -0.02730 0.03845 0.01630
|
|
108 9D 0 0.12465 -0.21590 0.00000 -0.63844 0.36860
|
|
109 9D+1 -0.46569 0.32178 -0.14102 0.26877 0.02623
|
|
110 9D-1 -0.21596 -0.46569 -0.24425 0.02623 0.29905
|
|
111 9D+2 0.28411 0.09218 0.56974 -0.11544 -0.49246
|
|
112 9D-2 0.09218 0.17766 0.32894 -0.35916 -0.11544
|
|
113 10F 0 -0.00482 0.00835 0.00000 0.00407 -0.00235
|
|
114 10F+1 -0.00919 0.02003 -0.00998 -0.00619 -0.00287
|
|
115 10F-1 0.00942 -0.00919 -0.01728 -0.00287 -0.00951
|
|
116 10F+2 0.01869 -0.00904 0.03287 0.01690 0.02670
|
|
117 10F-2 -0.00904 0.02912 0.01898 0.00719 0.01690
|
|
118 10F+3 -0.01811 -0.01045 -0.00702 0.00063 0.00109
|
|
119 10F-3 0.00487 -0.00843 0.00000 -0.00123 0.00071
|
|
120 4 H 1S -0.00175 -0.00303 0.00000 -0.00018 -0.00010
|
|
121 2S -0.21806 -0.37769 0.00000 0.10246 0.05916
|
|
122 3S 0.42979 0.74442 0.00000 -0.64557 -0.37272
|
|
123 4S 0.34392 0.59569 0.00000 -0.14637 -0.08451
|
|
124 5PX 0.04176 0.02059 -0.02930 -0.01201 -0.03351
|
|
125 5PY -0.02763 0.04176 0.05075 -0.03351 0.02669
|
|
126 5PZ 0.03131 0.05423 0.00000 0.03724 0.02150
|
|
127 6PX -0.43241 -0.28938 0.25051 0.10443 0.29323
|
|
128 6PY 0.20993 -0.43241 -0.43390 0.29323 -0.23415
|
|
129 6PZ -0.31906 -0.55262 0.00000 -0.30588 -0.17660
|
|
130 7PX 0.89065 0.49934 -0.55802 -0.40528 -0.96638
|
|
131 7PY -0.52909 0.89065 0.96651 -0.96638 0.71060
|
|
132 7PZ 0.69388 1.20184 0.00000 0.80045 0.46214
|
|
133 8D 0 -0.00986 -0.01708 0.00000 -0.06477 -0.03740
|
|
134 8D+1 -0.04345 -0.02676 0.01027 -0.02825 0.00421
|
|
135 8D-1 0.02341 -0.04345 -0.01779 0.00421 -0.03311
|
|
136 8D+2 -0.02287 0.00648 0.04729 -0.01630 0.05727
|
|
137 8D-2 0.00648 -0.01539 -0.02730 0.03845 -0.01630
|
|
138 9D 0 0.12465 0.21590 0.00000 0.63844 0.36860
|
|
139 9D+1 0.46569 0.32178 -0.14102 0.26877 -0.02623
|
|
140 9D-1 -0.21596 0.46569 0.24425 -0.02623 0.29905
|
|
141 9D+2 0.28411 -0.09218 -0.56974 0.11544 -0.49246
|
|
142 9D-2 -0.09218 0.17766 0.32894 -0.35916 0.11544
|
|
143 10F 0 -0.00482 -0.00835 0.00000 -0.00407 -0.00235
|
|
144 10F+1 0.00919 0.02003 -0.00998 -0.00619 0.00287
|
|
145 10F-1 0.00942 0.00919 0.01728 0.00287 -0.00951
|
|
146 10F+2 0.01869 0.00904 -0.03287 -0.01690 0.02670
|
|
147 10F-2 0.00904 0.02912 0.01898 0.00719 -0.01690
|
|
148 10F+3 0.01811 -0.01045 -0.00702 0.00063 -0.00109
|
|
149 10F-3 0.00487 0.00843 0.00000 0.00123 0.00071
|
|
71 72 73 74 75
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.88430 2.88731 2.90243 2.90243 3.04936
|
|
1 1 P 1S 0.00807 0.00972 0.00000 0.00000 0.00000
|
|
2 2S 0.00532 0.00541 0.00000 0.00000 0.00000
|
|
3 3S 0.09699 0.11388 0.00000 0.00000 0.00000
|
|
4 4S 0.74097 0.79322 0.00000 0.00000 0.00000
|
|
5 5S -1.31116 -1.31417 0.00000 0.00000 0.00000
|
|
6 6S -1.02507 -1.36619 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.05619 0.00000 0.10645
|
|
8 7PY 0.00000 0.00000 0.00000 -0.05619 0.00000
|
|
9 7PZ -0.00164 0.00360 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.09350 0.00000 0.13835
|
|
11 8PY 0.00000 0.00000 0.00000 -0.09350 0.00000
|
|
12 8PZ 0.00875 0.00536 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.40900 0.00000 -0.50409
|
|
14 9PY 0.00000 0.00000 0.00000 0.40900 0.00000
|
|
15 9PZ -0.18863 -0.24444 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.86972 0.00000 -3.06125
|
|
17 10PY 0.00000 0.00000 0.00000 0.86972 0.00000
|
|
18 10PZ 1.68596 1.89683 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.04886 0.00000 -0.23593
|
|
20 11PY 0.00000 0.00000 0.00000 0.04886 0.00000
|
|
21 11PZ 0.29776 0.42446 0.00000 0.00000 0.00000
|
|
22 12D 0 -1.00097 -1.03649 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.19361 0.00000 0.62811
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.19361 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.12498 0.00000
|
|
26 12D-2 0.00000 0.00000 0.12498 0.00000 1.11246
|
|
27 13D 0 0.54762 0.21459 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 1.31615 0.00000 1.05768
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.31615 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.19082 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.19082 0.00000 2.02750
|
|
32 14D 0 -0.87057 -0.53090 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.72867 0.00000 -0.20444
|
|
34 14D-1 0.00000 0.00000 0.00000 0.72867 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.45873 0.00000
|
|
36 14D-2 0.00000 0.00000 0.45873 0.00000 -0.85479
|
|
37 15F 0 0.42211 -0.25402 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.82302 0.00000 0.33543
|
|
39 15F-1 0.00000 0.00000 0.00000 0.82302 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.04011 0.00000
|
|
41 15F-2 0.00000 0.00000 0.04011 0.00000 -1.15224
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.21182 -0.43022 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.53574 0.78213 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.47151 0.00000 -0.51578
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.47151 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.40179 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.40179 0.00000 0.17797
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.60054 0.55066 0.00000 0.00000 0.00000
|
|
51 17G 0 0.05315 0.03546 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.05899 0.00000 0.19175
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.05899 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.22408 0.00000
|
|
55 17G-2 0.00000 0.00000 0.22408 0.00000 -0.10083
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.09266 0.07258 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.03136 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.03136 0.00000 0.31555
|
|
60 2 H 1S 0.00478 0.00389 0.00000 0.01971 0.00000
|
|
61 2S -0.12070 -0.14517 0.00000 0.20556 0.00000
|
|
62 3S 0.81102 0.91619 0.00000 -1.64297 0.00000
|
|
63 4S 0.14414 0.21390 0.00000 -0.38418 0.00000
|
|
64 5PX 0.00000 0.00000 -0.03507 0.00000 -0.03250
|
|
65 5PY -0.01188 -0.01640 0.00000 0.04889 0.00000
|
|
66 5PZ -0.03482 -0.03826 0.00000 0.02535 0.00000
|
|
67 6PX 0.00000 0.00000 0.26209 0.00000 0.24131
|
|
68 6PY 0.10158 0.14418 0.00000 -0.48109 0.00000
|
|
69 6PZ 0.29061 0.32685 0.00000 -0.16884 0.00000
|
|
70 7PX 0.00000 0.00000 -0.22119 0.00000 -0.97004
|
|
71 7PY -0.60592 -0.70859 0.00000 1.76148 0.00000
|
|
72 7PZ -0.47602 -0.57257 0.00000 0.12119 0.00000
|
|
73 8D 0 0.03847 0.02456 0.00000 -0.04642 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00864 0.00000 0.02202
|
|
75 8D-1 -0.02193 -0.02956 0.00000 -0.00442 0.00000
|
|
76 8D+2 0.02059 0.02975 0.00000 -0.02963 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.04157 0.00000 -0.04652
|
|
78 9D 0 -0.27478 -0.24328 0.00000 0.59694 0.00000
|
|
79 9D+1 0.00000 0.00000 -0.06219 0.00000 -0.24752
|
|
80 9D-1 0.20413 0.24286 0.00000 0.10582 0.00000
|
|
81 9D+2 -0.20552 -0.23217 0.00000 0.47895 0.00000
|
|
82 9D-2 0.00000 0.00000 0.31597 0.00000 0.55955
|
|
83 10F 0 0.02890 -0.01674 0.00000 0.02730 0.00000
|
|
84 10F+1 0.00000 0.00000 -0.00978 0.00000 0.00083
|
|
85 10F-1 -0.02307 -0.00637 0.00000 -0.02157 0.00000
|
|
86 10F+2 -0.00228 -0.00404 0.00000 0.02051 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.00569 0.00000 -0.00041
|
|
88 10F+3 0.00000 0.00000 -0.04018 0.00000 0.02351
|
|
89 10F-3 0.00301 -0.03252 0.00000 -0.04072 0.00000
|
|
90 3 H 1S 0.00478 0.00389 -0.01707 -0.00985 -0.02503
|
|
91 2S -0.12070 -0.14517 -0.17802 -0.10278 -0.26801
|
|
92 3S 0.81102 0.91619 1.42285 0.82148 3.75930
|
|
93 4S 0.14414 0.21390 0.33271 0.19209 0.51281
|
|
94 5PX -0.01028 -0.01420 -0.04543 -0.00599 -0.02699
|
|
95 5PY 0.00594 0.00820 0.00599 0.03852 -0.00318
|
|
96 5PZ -0.03482 -0.03826 -0.02196 -0.01268 -0.01701
|
|
97 6PX 0.08797 0.12486 0.42634 0.09483 0.25242
|
|
98 6PY -0.05079 -0.07209 -0.09483 -0.31684 -0.00642
|
|
99 6PZ 0.29061 0.32685 0.14622 0.08442 0.07717
|
|
100 7PX -0.52474 -0.61366 -1.37641 -0.66697 -1.84145
|
|
101 7PY 0.30296 0.35429 0.66697 0.60626 0.50311
|
|
102 7PZ -0.47602 -0.57257 -0.10496 -0.06060 1.22754
|
|
103 8D 0 0.03847 0.02456 0.04020 0.02321 0.00110
|
|
104 8D+1 -0.01899 -0.02560 0.00547 -0.00183 0.00476
|
|
105 8D-1 0.01096 0.01478 0.00183 -0.00758 0.00997
|
|
106 8D+2 -0.01029 -0.01487 -0.03083 0.02377 -0.04278
|
|
107 8D-2 0.01783 0.02576 0.01183 0.03083 0.02758
|
|
108 9D 0 -0.27478 -0.24328 -0.51696 -0.29847 -0.00365
|
|
109 9D+1 0.17679 0.21033 -0.09491 -0.01889 -0.28019
|
|
110 9D-1 -0.10207 -0.12143 0.01889 0.07309 0.01886
|
|
111 9D+2 0.10276 0.11608 0.34421 -0.11724 0.53868
|
|
112 9D-2 -0.17798 -0.20106 -0.28022 -0.34421 -0.37348
|
|
113 10F 0 0.02890 -0.01674 -0.02364 -0.01365 -0.02714
|
|
114 10F+1 -0.01998 -0.00552 0.01373 0.01357 -0.03101
|
|
115 10F-1 0.01153 0.00319 -0.01357 0.00194 0.01838
|
|
116 10F+2 0.00114 0.00202 0.00641 0.00940 0.01227
|
|
117 10F-2 -0.00198 -0.00350 -0.01680 -0.00641 -0.02166
|
|
118 10F+3 0.00000 0.00000 0.02009 -0.03480 -0.01176
|
|
119 10F-3 0.00301 -0.03252 0.03526 0.02036 0.01420
|
|
120 4 H 1S 0.00478 0.00389 0.01707 -0.00985 0.02503
|
|
121 2S -0.12070 -0.14517 0.17802 -0.10278 0.26801
|
|
122 3S 0.81102 0.91619 -1.42285 0.82148 -3.75930
|
|
123 4S 0.14414 0.21390 -0.33271 0.19209 -0.51281
|
|
124 5PX 0.01028 0.01420 -0.04543 0.00599 -0.02699
|
|
125 5PY 0.00594 0.00820 -0.00599 0.03852 0.00318
|
|
126 5PZ -0.03482 -0.03826 0.02196 -0.01268 0.01701
|
|
127 6PX -0.08797 -0.12486 0.42634 -0.09483 0.25242
|
|
128 6PY -0.05079 -0.07209 0.09483 -0.31684 0.00642
|
|
129 6PZ 0.29061 0.32685 -0.14622 0.08442 -0.07717
|
|
130 7PX 0.52474 0.61366 -1.37641 0.66697 -1.84145
|
|
131 7PY 0.30296 0.35429 -0.66697 0.60626 -0.50311
|
|
132 7PZ -0.47602 -0.57257 0.10496 -0.06060 -1.22754
|
|
133 8D 0 0.03847 0.02456 -0.04020 0.02321 -0.00110
|
|
134 8D+1 0.01899 0.02560 0.00547 0.00183 0.00476
|
|
135 8D-1 0.01096 0.01478 -0.00183 -0.00758 -0.00997
|
|
136 8D+2 -0.01029 -0.01487 0.03083 0.02377 0.04278
|
|
137 8D-2 -0.01783 -0.02576 0.01183 -0.03083 0.02758
|
|
138 9D 0 -0.27478 -0.24328 0.51696 -0.29847 0.00365
|
|
139 9D+1 -0.17679 -0.21033 -0.09491 0.01889 -0.28019
|
|
140 9D-1 -0.10207 -0.12143 -0.01889 0.07309 -0.01886
|
|
141 9D+2 0.10276 0.11608 -0.34421 -0.11724 -0.53868
|
|
142 9D-2 0.17798 0.20106 -0.28022 0.34421 -0.37348
|
|
143 10F 0 0.02890 -0.01674 0.02364 -0.01365 0.02714
|
|
144 10F+1 0.01998 0.00552 0.01373 -0.01357 -0.03101
|
|
145 10F-1 0.01153 0.00319 0.01357 0.00194 -0.01838
|
|
146 10F+2 0.00114 0.00202 -0.00641 0.00940 -0.01227
|
|
147 10F-2 0.00198 0.00350 -0.01680 0.00641 -0.02166
|
|
148 10F+3 0.00000 0.00000 0.02009 0.03480 -0.01176
|
|
149 10F-3 0.00301 -0.03252 -0.03526 0.02036 -0.01420
|
|
76 77 78 79 80
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 3.04936 3.11750 3.14796 3.14796 3.16661
|
|
1 1 P 1S 0.00000 0.00536 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.01599 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.02850 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -3.39465 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 10.38716 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 4.76159 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.06800 0.00000
|
|
8 7PY 0.10645 0.00000 0.06800 0.00000 0.00000
|
|
9 7PZ 0.00000 0.18067 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.06776 0.00000
|
|
11 8PY 0.13835 0.00000 0.06776 0.00000 0.00000
|
|
12 8PZ 0.00000 0.14824 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.22182 0.00000
|
|
14 9PY -0.50409 0.00000 -0.22182 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.76557 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -2.41754 0.00000
|
|
17 10PY -3.06125 0.00000 -2.41754 0.00000 0.00000
|
|
18 10PZ 0.00000 -4.77547 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.17660 0.00000
|
|
20 11PY -0.23593 0.00000 -0.17660 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.71362 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.49854 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.50741 0.00000
|
|
24 12D-1 0.62811 0.00000 0.50741 0.00000 0.00000
|
|
25 12D+2 1.11246 0.00000 0.90832 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.90832 0.00000
|
|
27 13D 0 0.00000 -0.90266 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.18179 0.00000
|
|
29 13D-1 1.05768 0.00000 1.18179 0.00000 0.00000
|
|
30 13D+2 2.02750 0.00000 0.69646 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.69646 0.00000
|
|
32 14D 0 0.00000 0.42259 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.45209 0.00000
|
|
34 14D-1 -0.20444 0.00000 -0.45209 0.00000 0.00000
|
|
35 14D+2 -0.85479 0.00000 -0.14344 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.14344 0.00000
|
|
37 15F 0 0.00000 1.40441 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.24616 0.00000
|
|
39 15F-1 0.33543 0.00000 0.24616 0.00000 0.00000
|
|
40 15F+2 -1.15224 0.00000 -0.80811 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.80811 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.58308
|
|
43 15F-3 0.00000 -1.31606 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.36996 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.46932 0.00000
|
|
46 16F-1 -0.51578 0.00000 -0.46932 0.00000 0.00000
|
|
47 16F+2 0.17797 0.00000 0.28652 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.28652 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.97834
|
|
50 16F-3 0.00000 0.28370 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.38643 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.64238 0.00000
|
|
53 17G-1 0.19175 0.00000 -0.64238 0.00000 0.00000
|
|
54 17G+2 -0.10083 0.00000 -0.10783 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.10783 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.49267
|
|
57 17G-3 0.00000 0.64252 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.31555 0.00000 0.62695 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.62695 0.00000
|
|
60 2 H 1S -0.02891 0.03116 -0.00883 0.00000 0.00000
|
|
61 2S -0.30947 -0.01024 -0.18710 0.00000 0.00000
|
|
62 3S 4.34086 -4.65023 3.05018 0.00000 0.00000
|
|
63 4S 0.59214 -0.88357 0.29927 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 0.00060 0.04421
|
|
65 5PY -0.02515 -0.00477 -0.00143 0.00000 0.00000
|
|
66 5PZ -0.01964 0.00048 -0.01814 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.03025 -0.29576
|
|
68 6PY 0.25613 0.02597 -0.00172 0.00000 0.00000
|
|
69 6PZ 0.08911 -0.02524 0.09442 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.37982 0.18769
|
|
71 7PY -2.13191 1.90960 -1.19392 0.00000 0.00000
|
|
72 7PZ 1.41744 -1.69496 0.93539 0.00000 0.00000
|
|
73 8D 0 0.00127 -0.00228 0.04200 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.01189 -0.02309
|
|
75 8D-1 -0.00100 -0.05079 0.02481 0.00000 0.00000
|
|
76 8D+2 0.05228 -0.01434 -0.00966 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00799 0.04204
|
|
78 9D 0 -0.00421 -0.02033 -0.33971 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.11885 0.11888
|
|
80 9D-1 -0.29108 0.80367 -0.40771 0.00000 0.00000
|
|
81 9D+2 -0.68448 0.29321 -0.02575 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.03114 -0.38897
|
|
83 10F 0 -0.03134 -0.00014 0.01366 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.03237 -0.01755
|
|
85 10F-1 -0.04163 0.02253 -0.02665 0.00000 0.00000
|
|
86 10F+2 -0.02874 0.00738 -0.02688 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.02678 0.03356
|
|
88 10F+3 0.00000 0.00000 0.00000 0.01088 0.03379
|
|
89 10F-3 0.01639 -0.00374 0.00656 0.00000 0.00000
|
|
90 3 H 1S 0.01445 0.03116 0.00442 -0.00765 0.00000
|
|
91 2S 0.15474 -0.01024 0.09355 -0.16203 0.00000
|
|
92 3S -2.17043 -4.65023 -1.52509 2.64154 0.00000
|
|
93 4S -0.29607 -0.88357 -0.14963 0.25917 0.00000
|
|
94 5PX -0.00318 -0.00413 0.00088 -0.00092 -0.02211
|
|
95 5PY -0.03066 0.00238 0.00009 0.00088 -0.03829
|
|
96 5PZ 0.00982 0.00048 0.00907 -0.01571 0.00000
|
|
97 6PX -0.00642 0.02249 0.01385 0.00627 0.14788
|
|
98 6PY 0.24502 -0.01299 0.02226 0.01385 0.25614
|
|
99 6PZ -0.04455 -0.02524 -0.04721 0.08177 0.00000
|
|
100 7PX 0.50311 1.65376 0.35252 -0.99040 -0.09385
|
|
101 7PY -1.26051 -0.95480 -0.58335 0.35252 -0.16255
|
|
102 7PZ -0.70872 -1.69496 -0.46770 0.81007 0.00000
|
|
103 8D 0 -0.00064 -0.00228 -0.02100 0.03637 0.00000
|
|
104 8D+1 0.00997 -0.04399 -0.00560 0.02158 0.01154
|
|
105 8D-1 0.01626 0.02540 0.01512 -0.00560 0.02000
|
|
106 8D+2 -0.02182 0.00717 0.00358 0.00764 -0.03641
|
|
107 8D-2 -0.04278 -0.01242 0.00764 -0.00525 -0.02102
|
|
108 9D 0 0.00211 -0.02033 0.16986 -0.29420 0.00000
|
|
109 9D+1 0.01886 0.69600 0.12508 -0.33549 -0.05944
|
|
110 9D-1 -0.25841 -0.40184 -0.19107 0.12508 -0.10295
|
|
111 9D+2 0.24854 -0.14660 0.01692 0.02463 0.33685
|
|
112 9D-2 0.53868 0.25393 0.02463 -0.01153 0.19448
|
|
113 10F 0 0.01567 -0.00014 -0.00683 0.01183 0.00000
|
|
114 10F+1 0.01838 0.01951 0.02555 -0.01189 0.00878
|
|
115 10F-1 -0.00978 -0.01126 0.01761 0.02555 0.01520
|
|
116 10F+2 -0.00749 -0.00369 0.01336 0.02324 -0.02907
|
|
117 10F-2 0.01227 0.00640 0.02324 -0.01347 -0.01678
|
|
118 10F+3 -0.02036 0.00000 -0.00942 -0.00544 0.03379
|
|
119 10F-3 -0.00820 -0.00374 -0.00328 0.00568 0.00000
|
|
120 4 H 1S 0.01445 0.03116 0.00442 0.00765 0.00000
|
|
121 2S 0.15474 -0.01024 0.09355 0.16203 0.00000
|
|
122 3S -2.17043 -4.65023 -1.52509 -2.64154 0.00000
|
|
123 4S -0.29607 -0.88357 -0.14963 -0.25917 0.00000
|
|
124 5PX 0.00318 0.00413 -0.00088 -0.00092 -0.02211
|
|
125 5PY -0.03066 0.00238 0.00009 -0.00088 0.03829
|
|
126 5PZ 0.00982 0.00048 0.00907 0.01571 0.00000
|
|
127 6PX 0.00642 -0.02249 -0.01385 0.00627 0.14788
|
|
128 6PY 0.24502 -0.01299 0.02226 -0.01385 -0.25614
|
|
129 6PZ -0.04455 -0.02524 -0.04721 -0.08177 0.00000
|
|
130 7PX -0.50311 -1.65376 -0.35252 -0.99040 -0.09385
|
|
131 7PY -1.26051 -0.95480 -0.58335 -0.35252 0.16255
|
|
132 7PZ -0.70872 -1.69496 -0.46770 -0.81007 0.00000
|
|
133 8D 0 -0.00064 -0.00228 -0.02100 -0.03637 0.00000
|
|
134 8D+1 -0.00997 0.04399 0.00560 0.02158 0.01154
|
|
135 8D-1 0.01626 0.02540 0.01512 0.00560 -0.02000
|
|
136 8D+2 -0.02182 0.00717 0.00358 -0.00764 0.03641
|
|
137 8D-2 0.04278 0.01242 -0.00764 -0.00525 -0.02102
|
|
138 9D 0 0.00211 -0.02033 0.16986 0.29420 0.00000
|
|
139 9D+1 -0.01886 -0.69600 -0.12508 -0.33549 -0.05944
|
|
140 9D-1 -0.25841 -0.40184 -0.19107 -0.12508 0.10295
|
|
141 9D+2 0.24854 -0.14660 0.01692 -0.02463 -0.33685
|
|
142 9D-2 -0.53868 -0.25393 -0.02463 -0.01153 0.19448
|
|
143 10F 0 0.01567 -0.00014 -0.00683 -0.01183 0.00000
|
|
144 10F+1 -0.01838 -0.01951 -0.02555 -0.01189 0.00878
|
|
145 10F-1 -0.00978 -0.01126 0.01761 -0.02555 -0.01520
|
|
146 10F+2 -0.00749 -0.00369 0.01336 -0.02324 0.02907
|
|
147 10F-2 -0.01227 -0.00640 -0.02324 -0.01347 -0.01678
|
|
148 10F+3 0.02036 0.00000 0.00942 -0.00544 0.03379
|
|
149 10F-3 -0.00820 -0.00374 -0.00328 -0.00568 0.00000
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.19722 3.19722 3.23480 3.35444 3.35444
|
|
1 1 P 1S 0.00000 0.00000 0.00349 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00642 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01717 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.20046 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.67253 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.54759 0.00000 0.00000
|
|
7 7PX 0.19897 0.00000 0.00000 0.03562 0.00000
|
|
8 7PY 0.00000 0.19897 0.00000 0.00000 -0.03562
|
|
9 7PZ 0.00000 0.00000 0.07980 0.00000 0.00000
|
|
10 8PX 0.16158 0.00000 0.00000 -0.03232 0.00000
|
|
11 8PY 0.00000 0.16158 0.00000 0.00000 0.03232
|
|
12 8PZ 0.00000 0.00000 0.02284 0.00000 0.00000
|
|
13 9PX -0.57612 0.00000 0.00000 -0.43386 0.00000
|
|
14 9PY 0.00000 -0.57612 0.00000 0.00000 0.43386
|
|
15 9PZ 0.00000 0.00000 -0.25726 0.00000 0.00000
|
|
16 10PX -7.08761 0.00000 0.00000 1.98502 0.00000
|
|
17 10PY 0.00000 -7.08761 0.00000 0.00000 -1.98502
|
|
18 10PZ 0.00000 0.00000 -2.27070 0.00000 0.00000
|
|
19 11PX -0.87071 0.00000 0.00000 0.23853 0.00000
|
|
20 11PY 0.00000 -0.87071 0.00000 0.00000 -0.23853
|
|
21 11PZ 0.00000 0.00000 -0.24568 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.06988 0.00000 0.00000
|
|
23 12D+1 2.50021 0.00000 0.00000 -0.95437 0.00000
|
|
24 12D-1 0.00000 2.50021 0.00000 0.00000 0.95437
|
|
25 12D+2 0.00000 1.80955 0.00000 0.00000 0.11166
|
|
26 12D-2 1.80955 0.00000 0.00000 -0.11166 0.00000
|
|
27 13D 0 0.00000 0.00000 0.86697 0.00000 0.00000
|
|
28 13D+1 2.12467 0.00000 0.00000 -0.64231 0.00000
|
|
29 13D-1 0.00000 2.12467 0.00000 0.00000 0.64231
|
|
30 13D+2 0.00000 1.83216 0.00000 0.00000 0.89279
|
|
31 13D-2 1.83216 0.00000 0.00000 -0.89279 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.52140 0.00000 0.00000
|
|
33 14D+1 -0.31090 0.00000 0.00000 0.51079 0.00000
|
|
34 14D-1 0.00000 -0.31090 0.00000 0.00000 -0.51079
|
|
35 14D+2 0.00000 -0.35610 0.00000 0.00000 -0.57329
|
|
36 14D-2 -0.35610 0.00000 0.00000 0.57329 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.21358 0.00000 0.00000
|
|
38 15F+1 -0.72874 0.00000 0.00000 0.81787 0.00000
|
|
39 15F-1 0.00000 -0.72874 0.00000 0.00000 -0.81787
|
|
40 15F+2 0.00000 -1.69150 0.00000 0.00000 -0.04197
|
|
41 15F-2 -1.69150 0.00000 0.00000 0.04197 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.69866 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.05427 0.00000 0.00000
|
|
45 16F+1 0.49185 0.00000 0.00000 -0.57251 0.00000
|
|
46 16F-1 0.00000 0.49185 0.00000 0.00000 0.57251
|
|
47 16F+2 0.00000 0.49344 0.00000 0.00000 -0.12603
|
|
48 16F-2 0.49344 0.00000 0.00000 0.12603 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.26655 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.53602 0.00000 0.00000
|
|
52 17G+1 -0.02061 0.00000 0.00000 -0.44500 0.00000
|
|
53 17G-1 0.00000 -0.02061 0.00000 0.00000 0.44500
|
|
54 17G+2 0.00000 0.59539 0.00000 0.00000 -0.52854
|
|
55 17G-2 0.59539 0.00000 0.00000 0.52854 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.57947 0.00000 0.00000
|
|
58 17G+4 0.00000 -0.04617 0.00000 0.00000 0.45940
|
|
59 17G-4 0.04617 0.00000 0.00000 0.45940 0.00000
|
|
60 2 H 1S 0.00000 -0.02274 0.00286 0.00000 0.01432
|
|
61 2S 0.00000 -0.31981 0.04297 0.00000 -0.25984
|
|
62 3S 0.00000 8.20294 -1.68407 0.00000 2.06886
|
|
63 4S 0.00000 1.01331 -0.25382 0.00000 0.12548
|
|
64 5PX 0.03242 0.00000 0.00000 -0.02869 0.00000
|
|
65 5PY 0.00000 0.05084 -0.00517 0.00000 0.00260
|
|
66 5PZ 0.00000 0.01134 0.01726 0.00000 0.01127
|
|
67 6PX -0.26963 0.00000 0.00000 0.21936 0.00000
|
|
68 6PY 0.00000 -0.38912 0.06829 0.00000 -0.03637
|
|
69 6PZ 0.00000 -0.05293 -0.12514 0.00000 -0.08211
|
|
70 7PX 0.18019 0.00000 0.00000 -0.37788 0.00000
|
|
71 7PY 0.00000 -3.08201 0.84079 0.00000 -0.66390
|
|
72 7PZ 0.00000 2.17714 -0.19295 0.00000 0.23583
|
|
73 8D 0 0.00000 -0.02528 0.00623 0.00000 -0.01987
|
|
74 8D+1 -0.02165 0.00000 0.00000 -0.05565 0.00000
|
|
75 8D-1 0.00000 0.06406 0.02007 0.00000 -0.01278
|
|
76 8D+2 0.00000 0.02062 -0.05682 0.00000 -0.02336
|
|
77 8D-2 0.01340 0.00000 0.00000 -0.02471 0.00000
|
|
78 9D 0 0.00000 0.14664 -0.07122 0.00000 0.13660
|
|
79 9D+1 0.09938 0.00000 0.00000 0.55567 0.00000
|
|
80 9D-1 0.00000 -0.95068 -0.12764 0.00000 0.09459
|
|
81 9D+2 0.00000 -0.52899 0.63917 0.00000 0.17702
|
|
82 9D-2 -0.08580 0.00000 0.00000 0.26350 0.00000
|
|
83 10F 0 0.00000 -0.01855 -0.00197 0.00000 -0.01818
|
|
84 10F+1 -0.01302 0.00000 0.00000 -0.01078 0.00000
|
|
85 10F-1 0.00000 0.03948 -0.00393 0.00000 0.01666
|
|
86 10F+2 0.00000 -0.02134 0.01983 0.00000 -0.02468
|
|
87 10F-2 0.03083 0.00000 0.00000 0.00555 0.00000
|
|
88 10F+3 0.02233 0.00000 0.00000 -0.01886 0.00000
|
|
89 10F-3 0.00000 0.02538 0.03106 0.00000 0.01756
|
|
90 3 H 1S -0.01969 0.01137 0.00286 -0.01240 -0.00716
|
|
91 2S -0.27696 0.15990 0.04297 0.22503 0.12992
|
|
92 3S 7.10395 -4.10147 -1.68407 -1.79168 -1.03443
|
|
93 4S 0.87756 -0.50666 -0.25382 -0.10867 -0.06274
|
|
94 5PX 0.04623 -0.00798 -0.00447 -0.00912 0.01130
|
|
95 5PY -0.00798 0.03702 0.00258 -0.01130 0.02217
|
|
96 5PZ 0.00982 -0.00567 0.01726 -0.00976 -0.00564
|
|
97 6PX -0.35925 0.05174 0.05914 0.08212 -0.07924
|
|
98 6PY 0.05174 -0.29951 -0.03414 0.07924 -0.17361
|
|
99 6PZ -0.04584 0.02646 -0.12514 0.07111 0.04105
|
|
100 7PX -2.26646 1.41258 0.72815 0.40345 0.45110
|
|
101 7PY 1.41258 -0.63536 -0.42040 -0.45110 0.11744
|
|
102 7PZ 1.88546 -1.08857 -0.19295 -0.20424 -0.11792
|
|
103 8D 0 -0.02189 0.01264 0.00623 0.01721 0.00994
|
|
104 8D+1 0.04263 -0.03711 0.01738 -0.00433 0.02963
|
|
105 8D-1 -0.03711 -0.00022 -0.01003 -0.02963 0.03854
|
|
106 8D+2 -0.00313 0.01520 0.02841 -0.02082 0.01269
|
|
107 8D-2 0.01881 -0.00313 -0.04921 0.01134 0.02082
|
|
108 9D 0 0.12700 -0.07332 -0.07122 -0.11830 -0.06830
|
|
109 9D+1 -0.68816 0.45469 -0.11054 0.06797 -0.28157
|
|
110 9D-1 0.45469 -0.16314 0.06382 0.28157 -0.39310
|
|
111 9D+2 0.19190 -0.19660 -0.31959 0.19075 -0.15337
|
|
112 9D-2 -0.41819 0.19190 0.55354 -0.06689 -0.19075
|
|
113 10F 0 -0.01607 0.00928 -0.00197 0.01574 0.00909
|
|
114 10F+1 0.02636 -0.02273 -0.00340 -0.01519 -0.00254
|
|
115 10F-1 -0.02273 0.00011 0.00196 0.00254 0.01225
|
|
116 10F+2 0.02259 0.01779 -0.00992 -0.00828 -0.01033
|
|
117 10F-2 -0.00830 0.02259 0.01718 0.01989 0.00828
|
|
118 10F+3 -0.01116 -0.01934 0.00000 0.00943 -0.01633
|
|
119 10F-3 0.02198 -0.01269 0.03106 -0.01520 -0.00878
|
|
120 4 H 1S 0.01969 0.01137 0.00286 0.01240 -0.00716
|
|
121 2S 0.27696 0.15990 0.04297 -0.22503 0.12992
|
|
122 3S -7.10395 -4.10147 -1.68407 1.79168 -1.03443
|
|
123 4S -0.87756 -0.50666 -0.25382 0.10867 -0.06274
|
|
124 5PX 0.04623 0.00798 0.00447 -0.00912 -0.01130
|
|
125 5PY 0.00798 0.03702 0.00258 0.01130 0.02217
|
|
126 5PZ -0.00982 -0.00567 0.01726 0.00976 -0.00564
|
|
127 6PX -0.35925 -0.05174 -0.05914 0.08212 0.07924
|
|
128 6PY -0.05174 -0.29951 -0.03414 -0.07924 -0.17361
|
|
129 6PZ 0.04584 0.02646 -0.12514 -0.07111 0.04105
|
|
130 7PX -2.26646 -1.41258 -0.72815 0.40345 -0.45110
|
|
131 7PY -1.41258 -0.63536 -0.42040 0.45110 0.11744
|
|
132 7PZ -1.88546 -1.08857 -0.19295 0.20424 -0.11792
|
|
133 8D 0 0.02189 0.01264 0.00623 -0.01721 0.00994
|
|
134 8D+1 0.04263 0.03711 -0.01738 -0.00433 -0.02963
|
|
135 8D-1 0.03711 -0.00022 -0.01003 0.02963 0.03854
|
|
136 8D+2 0.00313 0.01520 0.02841 0.02082 0.01269
|
|
137 8D-2 0.01881 0.00313 0.04921 0.01134 -0.02082
|
|
138 9D 0 -0.12700 -0.07332 -0.07122 0.11830 -0.06830
|
|
139 9D+1 -0.68816 -0.45469 0.11054 0.06797 0.28157
|
|
140 9D-1 -0.45469 -0.16314 0.06382 -0.28157 -0.39310
|
|
141 9D+2 -0.19190 -0.19660 -0.31959 -0.19075 -0.15337
|
|
142 9D-2 -0.41819 -0.19190 -0.55354 -0.06689 0.19075
|
|
143 10F 0 0.01607 0.00928 -0.00197 -0.01574 0.00909
|
|
144 10F+1 0.02636 0.02273 0.00340 -0.01519 0.00254
|
|
145 10F-1 0.02273 0.00011 0.00196 -0.00254 0.01225
|
|
146 10F+2 -0.02259 0.01779 -0.00992 0.00828 -0.01033
|
|
147 10F-2 -0.00830 -0.02259 -0.01718 0.01989 -0.00828
|
|
148 10F+3 -0.01116 0.01934 0.00000 0.00943 0.01633
|
|
149 10F-3 -0.02198 -0.01269 0.03106 0.01520 -0.00878
|
|
86 87 88 89 90
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 3.66573 3.72661 3.72661 3.82235 3.84719
|
|
1 1 P 1S -0.00053 0.00000 0.00000 0.04735 0.00000
|
|
2 2S -0.05012 0.00000 0.00000 -0.04701 0.00000
|
|
3 3S -0.11066 0.00000 0.00000 0.51941 0.00000
|
|
4 4S -4.90229 0.00000 0.00000 0.47379 0.00000
|
|
5 5S 13.36598 0.00000 0.00000 4.50126 0.00000
|
|
6 6S 3.59153 0.00000 0.00000 1.20602 0.00000
|
|
7 7PX 0.00000 -0.16122 0.00000 0.00000 -0.17604
|
|
8 7PY 0.00000 0.00000 -0.16122 0.00000 0.00000
|
|
9 7PZ 0.13311 0.00000 0.00000 0.19685 0.00000
|
|
10 8PX 0.00000 0.16189 0.00000 0.00000 -0.09369
|
|
11 8PY 0.00000 0.00000 0.16189 0.00000 0.00000
|
|
12 8PZ -0.15592 0.00000 0.00000 0.13821 0.00000
|
|
13 9PX 0.00000 0.41390 0.00000 0.00000 1.59820
|
|
14 9PY 0.00000 0.00000 0.41390 0.00000 0.00000
|
|
15 9PZ -0.28274 0.00000 0.00000 -1.43415 0.00000
|
|
16 10PX 0.00000 9.25757 0.00000 0.00000 -0.85283
|
|
17 10PY 0.00000 0.00000 9.25757 0.00000 0.00000
|
|
18 10PZ -8.08463 0.00000 0.00000 -1.02786 0.00000
|
|
19 11PX 0.00000 0.23343 0.00000 0.00000 0.15137
|
|
20 11PY 0.00000 0.00000 0.23343 0.00000 0.00000
|
|
21 11PZ -0.37751 0.00000 0.00000 -0.28637 0.00000
|
|
22 12D 0 0.72411 0.00000 0.00000 -0.03403 0.00000
|
|
23 12D+1 0.00000 -2.54120 0.00000 0.00000 0.31483
|
|
24 12D-1 0.00000 0.00000 -2.54120 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -1.13626 0.00000 0.00000
|
|
26 12D-2 0.00000 -1.13626 0.00000 0.00000 0.19702
|
|
27 13D 0 1.45228 0.00000 0.00000 -0.74684 0.00000
|
|
28 13D+1 0.00000 -3.79685 0.00000 0.00000 0.71354
|
|
29 13D-1 0.00000 0.00000 -3.79685 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.63186 0.00000 0.00000
|
|
31 13D-2 0.00000 -1.63186 0.00000 0.00000 0.00559
|
|
32 14D 0 -0.67026 0.00000 0.00000 0.20890 0.00000
|
|
33 14D+1 0.00000 0.74630 0.00000 0.00000 -0.96968
|
|
34 14D-1 0.00000 0.00000 0.74630 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.04271 0.00000 0.00000
|
|
36 14D-2 0.00000 0.04271 0.00000 0.00000 -0.53859
|
|
37 15F 0 0.33297 0.00000 0.00000 -0.20774 0.00000
|
|
38 15F+1 0.00000 0.52145 0.00000 0.00000 -0.26256
|
|
39 15F-1 0.00000 0.00000 0.52145 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.36898 0.00000 0.00000
|
|
41 15F-2 0.00000 0.36898 0.00000 0.00000 -0.67643
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.10622 0.00000 0.00000 0.19688 0.00000
|
|
44 16F 0 0.40043 0.00000 0.00000 0.35354 0.00000
|
|
45 16F+1 0.00000 0.07716 0.00000 0.00000 0.06497
|
|
46 16F-1 0.00000 0.00000 0.07716 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.51886 0.00000 0.00000
|
|
48 16F-2 0.00000 0.51886 0.00000 0.00000 0.41856
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.44062 0.00000 0.00000 -0.44543 0.00000
|
|
51 17G 0 -0.98117 0.00000 0.00000 0.57995 0.00000
|
|
52 17G+1 0.00000 0.45872 0.00000 0.00000 -0.37800
|
|
53 17G-1 0.00000 0.00000 0.45872 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.42467 0.00000 0.00000
|
|
55 17G-2 0.00000 0.42467 0.00000 0.00000 0.38333
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.23796 0.00000 0.00000 -0.72336 0.00000
|
|
58 17G+4 0.00000 0.00000 0.84864 0.00000 0.00000
|
|
59 17G-4 0.00000 -0.84864 0.00000 0.00000 0.51435
|
|
60 2 H 1S -0.02635 0.00000 -0.03656 -0.03398 0.00000
|
|
61 2S 0.22006 0.00000 0.34560 0.95468 0.00000
|
|
62 3S -5.58017 0.00000 -9.18365 -2.43824 0.00000
|
|
63 4S -0.43968 0.00000 -0.33172 -0.25547 0.00000
|
|
64 5PX 0.00000 0.03960 0.00000 0.00000 0.00007
|
|
65 5PY -0.09540 0.00000 -0.11943 0.01960 0.00000
|
|
66 5PZ 0.03279 0.00000 0.12316 -0.00549 0.00000
|
|
67 6PX 0.00000 -0.33399 0.00000 0.00000 0.04360
|
|
68 6PY 0.85568 0.00000 1.09455 -0.13315 0.00000
|
|
69 6PZ -0.27790 0.00000 -0.96345 -0.05155 0.00000
|
|
70 7PX 0.00000 -1.14804 0.00000 0.00000 0.24457
|
|
71 7PY 2.60933 0.00000 3.14026 1.29016 0.00000
|
|
72 7PZ -0.42577 0.00000 -2.10024 -1.01974 0.00000
|
|
73 8D 0 -0.05414 0.00000 0.01007 0.01619 0.00000
|
|
74 8D+1 0.00000 0.01970 0.00000 0.00000 -0.02653
|
|
75 8D-1 -0.01266 0.00000 -0.05311 -0.07727 0.00000
|
|
76 8D+2 -0.04563 0.00000 -0.03370 -0.04004 0.00000
|
|
77 8D-2 0.00000 -0.06014 0.00000 0.00000 0.01478
|
|
78 9D 0 0.67915 0.00000 -0.08657 -0.21463 0.00000
|
|
79 9D+1 0.00000 -0.30693 0.00000 0.00000 0.20531
|
|
80 9D-1 0.31170 0.00000 1.04881 0.80119 0.00000
|
|
81 9D+2 0.77923 0.00000 0.64932 0.37955 0.00000
|
|
82 9D-2 0.00000 0.80399 0.00000 0.00000 -0.29080
|
|
83 10F 0 0.01022 0.00000 0.02602 -0.02028 0.00000
|
|
84 10F+1 0.00000 -0.02212 0.00000 0.00000 -0.02307
|
|
85 10F-1 -0.01508 0.00000 0.04758 -0.00962 0.00000
|
|
86 10F+2 0.01640 0.00000 0.02559 -0.00658 0.00000
|
|
87 10F-2 0.00000 0.02964 0.00000 0.00000 -0.00952
|
|
88 10F+3 0.00000 0.02186 0.00000 0.00000 0.00165
|
|
89 10F-3 -0.02685 0.00000 -0.01811 0.02231 0.00000
|
|
90 3 H 1S -0.02635 -0.03167 0.01828 -0.03398 -0.01258
|
|
91 2S 0.22006 0.29930 -0.17280 0.95468 1.12526
|
|
92 3S -5.58017 -7.95327 4.59182 -2.43824 -0.93380
|
|
93 4S -0.43968 -0.28728 0.16586 -0.25547 -0.26982
|
|
94 5PX -0.08262 -0.07967 0.06886 0.01697 0.03959
|
|
95 5PY 0.04770 0.06886 -0.00016 -0.00980 -0.02282
|
|
96 5PZ 0.03279 0.10666 -0.06158 -0.00549 -0.02221
|
|
97 6PX 0.74104 0.73741 -0.61858 -0.11531 -0.26945
|
|
98 6PY -0.42784 -0.61858 0.02314 0.06658 0.18074
|
|
99 6PZ -0.27790 -0.83437 0.48173 -0.05155 0.13272
|
|
100 7PX 2.25974 2.06819 -1.85689 1.11731 1.03075
|
|
101 7PY -1.30466 -1.85689 -0.07597 -0.64508 -0.45390
|
|
102 7PZ -0.42577 -1.81886 1.05012 -1.01974 -0.64878
|
|
103 8D 0 -0.05414 0.00872 -0.00503 0.01619 -0.00646
|
|
104 8D+1 -0.01096 -0.03491 0.03153 -0.06692 -0.08194
|
|
105 8D-1 0.00633 0.03153 0.00150 0.03864 0.03199
|
|
106 8D+2 0.02282 -0.01145 -0.05353 0.02002 0.04033
|
|
107 8D-2 -0.03952 -0.04031 -0.01145 -0.03468 -0.05506
|
|
108 9D 0 0.67915 -0.07497 0.04329 -0.21463 0.09700
|
|
109 9D+1 0.26994 0.70988 -0.58706 0.69385 0.67105
|
|
110 9D-1 -0.15585 -0.58706 0.03200 -0.40060 -0.26890
|
|
111 9D+2 -0.38961 0.06697 0.76532 -0.18978 -0.42368
|
|
112 9D-2 0.67483 0.68799 0.06697 0.32870 0.44304
|
|
113 10F 0 0.01022 0.02253 -0.01301 -0.02028 -0.01832
|
|
114 10F+1 -0.01306 0.03016 -0.03018 -0.00833 -0.01895
|
|
115 10F-1 0.00754 -0.03018 -0.00470 0.00481 -0.00238
|
|
116 10F+2 -0.00820 0.00175 0.02863 0.00329 0.02307
|
|
117 10F-2 0.01420 0.02660 0.00175 -0.00570 -0.04948
|
|
118 10F+3 0.00000 -0.01093 -0.01893 0.00000 -0.00083
|
|
119 10F-3 -0.02685 -0.01568 0.00906 0.02231 0.02319
|
|
120 4 H 1S -0.02635 0.03167 0.01828 -0.03398 0.01258
|
|
121 2S 0.22006 -0.29930 -0.17280 0.95468 -1.12526
|
|
122 3S -5.58017 7.95327 4.59182 -2.43824 0.93380
|
|
123 4S -0.43968 0.28728 0.16586 -0.25547 0.26982
|
|
124 5PX 0.08262 -0.07967 -0.06886 -0.01697 0.03959
|
|
125 5PY 0.04770 -0.06886 -0.00016 -0.00980 0.02282
|
|
126 5PZ 0.03279 -0.10666 -0.06158 -0.00549 0.02221
|
|
127 6PX -0.74104 0.73741 0.61858 0.11531 -0.26945
|
|
128 6PY -0.42784 0.61858 0.02314 0.06658 -0.18074
|
|
129 6PZ -0.27790 0.83437 0.48173 -0.05155 -0.13272
|
|
130 7PX -2.25974 2.06819 1.85689 -1.11731 1.03075
|
|
131 7PY -1.30466 1.85689 -0.07597 -0.64508 0.45390
|
|
132 7PZ -0.42577 1.81886 1.05012 -1.01974 0.64878
|
|
133 8D 0 -0.05414 -0.00872 -0.00503 0.01619 0.00646
|
|
134 8D+1 0.01096 -0.03491 -0.03153 0.06692 -0.08194
|
|
135 8D-1 0.00633 -0.03153 0.00150 0.03864 -0.03199
|
|
136 8D+2 0.02282 0.01145 -0.05353 0.02002 -0.04033
|
|
137 8D-2 0.03952 -0.04031 0.01145 0.03468 -0.05506
|
|
138 9D 0 0.67915 0.07497 0.04329 -0.21463 -0.09700
|
|
139 9D+1 -0.26994 0.70988 0.58706 -0.69385 0.67105
|
|
140 9D-1 -0.15585 0.58706 0.03200 -0.40060 0.26890
|
|
141 9D+2 -0.38961 -0.06697 0.76532 -0.18978 0.42368
|
|
142 9D-2 -0.67483 0.68799 -0.06697 -0.32870 0.44304
|
|
143 10F 0 0.01022 -0.02253 -0.01301 -0.02028 0.01832
|
|
144 10F+1 0.01306 0.03016 0.03018 0.00833 -0.01895
|
|
145 10F-1 0.00754 0.03018 -0.00470 0.00481 0.00238
|
|
146 10F+2 -0.00820 -0.00175 0.02863 0.00329 -0.02307
|
|
147 10F-2 -0.01420 0.02660 -0.00175 0.00570 -0.04948
|
|
148 10F+3 0.00000 -0.01093 0.01893 0.00000 -0.00083
|
|
149 10F-3 -0.02685 0.01568 0.00906 0.02231 -0.02319
|
|
91 92 93 94 95
|
|
(E)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.84719 4.00409 4.00409 4.15836 4.15980
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.02214 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.05175 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.38034 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -6.12254 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 13.85158 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 2.59798 0.00000
|
|
7 7PX 0.00000 -0.00301 0.00000 0.00000 0.00000
|
|
8 7PY -0.17604 0.00000 -0.00301 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.01337 0.00000
|
|
10 8PX 0.00000 -0.12647 0.00000 0.00000 0.00000
|
|
11 8PY -0.09369 0.00000 -0.12647 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.27780 0.00000
|
|
13 9PX 0.00000 -0.09771 0.00000 0.00000 0.00000
|
|
14 9PY 1.59820 0.00000 -0.09771 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.06519 0.00000
|
|
16 10PX 0.00000 -0.99055 0.00000 0.00000 0.00000
|
|
17 10PY -0.85283 0.00000 -0.99055 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -5.73019 0.00000
|
|
19 11PX 0.00000 0.25203 0.00000 0.00000 0.00000
|
|
20 11PY 0.15137 0.00000 0.25203 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.13794 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.28217 0.00000
|
|
23 12D+1 0.00000 -0.34582 0.00000 0.00000 0.00000
|
|
24 12D-1 0.31483 0.00000 -0.34582 0.00000 0.00000
|
|
25 12D+2 0.19702 0.00000 0.66602 0.00000 0.00000
|
|
26 12D-2 0.00000 0.66602 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -1.72397 0.00000
|
|
28 13D+1 0.00000 -0.38769 0.00000 0.00000 0.00000
|
|
29 13D-1 0.71354 0.00000 -0.38769 0.00000 0.00000
|
|
30 13D+2 0.00559 0.00000 2.52688 0.00000 0.00000
|
|
31 13D-2 0.00000 2.52688 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.64437 0.00000
|
|
33 14D+1 0.00000 0.32420 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.96968 0.00000 0.32420 0.00000 0.00000
|
|
35 14D+2 -0.53859 0.00000 -0.88662 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.88662 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 1.18846 0.00000
|
|
38 15F+1 0.00000 1.01872 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.26256 0.00000 1.01872 0.00000 0.00000
|
|
40 15F+2 -0.67643 0.00000 -0.87705 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.87705 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -1.13636
|
|
43 15F-3 0.00000 0.00000 0.00000 -1.48711 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.82896 0.00000
|
|
45 16F+1 0.00000 0.35967 0.00000 0.00000 0.00000
|
|
46 16F-1 0.06497 0.00000 0.35967 0.00000 0.00000
|
|
47 16F+2 0.41856 0.00000 -0.61075 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.61075 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.70407
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.97330 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 -0.17222 0.00000
|
|
52 17G+1 0.00000 -0.84827 0.00000 0.00000 0.00000
|
|
53 17G-1 -0.37800 0.00000 -0.84827 0.00000 0.00000
|
|
54 17G+2 0.38333 0.00000 -0.03610 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.03610 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 1.60098
|
|
57 17G-3 0.00000 0.00000 0.00000 1.29343 0.00000
|
|
58 17G+4 -0.51435 0.00000 -0.05560 0.00000 0.00000
|
|
59 17G-4 0.00000 0.05560 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01453 0.00000 0.00774 -0.02923 0.00000
|
|
61 2S 1.29934 0.00000 0.39408 -0.59862 0.00000
|
|
62 3S -1.07826 0.00000 1.20920 -4.89694 0.00000
|
|
63 4S -0.31156 0.00000 -0.17421 -0.23297 0.00000
|
|
64 5PX 0.00000 0.01733 0.00000 0.00000 0.07602
|
|
65 5PY 0.05276 0.00000 0.04292 -0.11939 0.00000
|
|
66 5PZ -0.02565 0.00000 -0.08919 0.10417 0.00000
|
|
67 6PX 0.00000 -0.39047 0.00000 0.00000 -0.67809
|
|
68 6PY -0.37379 0.00000 -0.18347 0.80135 0.00000
|
|
69 6PZ 0.15326 0.00000 0.83388 -0.97167 0.00000
|
|
70 7PX 0.00000 -0.96485 0.00000 0.00000 -0.62834
|
|
71 7PY 1.29281 0.00000 0.11150 1.43281 0.00000
|
|
72 7PZ -0.74915 0.00000 0.98863 -1.29378 0.00000
|
|
73 8D 0 -0.00746 0.00000 -0.05703 0.04627 0.00000
|
|
74 8D+1 0.00000 0.01276 0.00000 0.00000 0.05414
|
|
75 8D-1 -0.10040 0.00000 0.04024 -0.03093 0.00000
|
|
76 8D+2 -0.07835 0.00000 -0.03829 0.01343 0.00000
|
|
77 8D-2 0.00000 -0.08516 0.00000 0.00000 -0.06072
|
|
78 9D 0 0.11200 0.00000 0.75261 -0.45576 0.00000
|
|
79 9D+1 0.00000 -0.23443 0.00000 0.00000 -0.61805
|
|
80 9D-1 0.82630 0.00000 -0.61338 0.66685 0.00000
|
|
81 9D+2 0.68765 0.00000 0.29752 0.10310 0.00000
|
|
82 9D-2 0.00000 0.96523 0.00000 0.00000 0.68776
|
|
83 10F 0 -0.02116 0.00000 0.01743 0.03357 0.00000
|
|
84 10F+1 0.00000 -0.02496 0.00000 0.00000 0.02361
|
|
85 10F-1 -0.01758 0.00000 -0.00932 -0.00969 0.00000
|
|
86 10F+2 -0.06281 0.00000 -0.02600 0.02045 0.00000
|
|
87 10F-2 0.00000 0.02267 0.00000 0.00000 -0.00573
|
|
88 10F+3 0.00000 -0.05975 0.00000 0.00000 0.02813
|
|
89 10F-3 0.02678 0.00000 -0.00304 -0.02554 0.00000
|
|
90 3 H 1S 0.00727 0.00670 -0.00387 -0.02923 0.00000
|
|
91 2S -0.64967 0.34128 -0.19704 -0.59862 0.00000
|
|
92 3S 0.53913 1.04720 -0.60460 -4.89694 0.00000
|
|
93 4S 0.15578 -0.15087 0.08710 -0.23297 0.00000
|
|
94 5PX -0.02282 0.03652 -0.01108 -0.10339 -0.03801
|
|
95 5PY 0.01325 -0.01108 0.02373 0.05969 -0.06583
|
|
96 5PZ 0.01283 -0.07724 0.04459 0.10417 0.00000
|
|
97 6PX 0.18074 -0.23522 -0.08964 0.69399 0.33905
|
|
98 6PY -0.06075 -0.08964 -0.33872 -0.40067 0.58725
|
|
99 6PZ -0.07663 0.72216 -0.41694 -0.97167 0.00000
|
|
100 7PX -0.45390 -0.15759 -0.46607 1.24085 0.31417
|
|
101 7PY 0.50663 -0.46607 -0.69576 -0.71640 0.54416
|
|
102 7PZ 0.37457 0.85618 -0.49432 -1.29378 0.00000
|
|
103 8D 0 0.00373 -0.04939 0.02851 0.04627 0.00000
|
|
104 8D+1 0.03199 0.03337 -0.01190 -0.02679 -0.02707
|
|
105 8D-1 -0.04500 -0.01190 0.01963 0.01547 -0.04688
|
|
106 8D+2 -0.00850 -0.02030 -0.07345 -0.00672 0.05258
|
|
107 8D-2 0.04033 -0.05001 -0.02030 0.01163 0.03036
|
|
108 9D 0 -0.05600 0.65178 -0.37631 -0.45576 0.00000
|
|
109 9D+1 -0.26890 -0.51864 0.16409 0.57751 0.30903
|
|
110 9D-1 0.36056 0.16409 -0.32917 -0.33343 0.53525
|
|
111 9D+2 -0.04619 0.28912 0.79830 -0.05155 -0.59562
|
|
112 9D-2 -0.42368 0.46445 0.28912 0.08929 -0.34388
|
|
113 10F 0 0.01058 0.01509 -0.00871 0.03357 0.00000
|
|
114 10F+1 -0.00238 -0.01323 -0.00677 -0.00839 -0.01181
|
|
115 10F-1 -0.02169 -0.00677 -0.02105 0.00484 -0.02045
|
|
116 10F+2 -0.02284 0.02108 0.01050 -0.01022 0.00497
|
|
117 10F-2 0.02307 -0.01383 0.02108 0.01771 0.00287
|
|
118 10F+3 -0.00143 0.02988 0.05175 0.00000 0.02813
|
|
119 10F-3 -0.01339 -0.00263 0.00152 -0.02554 0.00000
|
|
120 4 H 1S 0.00727 -0.00670 -0.00387 -0.02923 0.00000
|
|
121 2S -0.64967 -0.34128 -0.19704 -0.59862 0.00000
|
|
122 3S 0.53913 -1.04720 -0.60460 -4.89694 0.00000
|
|
123 4S 0.15578 0.15087 0.08710 -0.23297 0.00000
|
|
124 5PX 0.02282 0.03652 0.01108 0.10339 -0.03801
|
|
125 5PY 0.01325 0.01108 0.02373 0.05969 0.06583
|
|
126 5PZ 0.01283 0.07724 0.04459 0.10417 0.00000
|
|
127 6PX -0.18074 -0.23522 0.08964 -0.69399 0.33905
|
|
128 6PY -0.06075 0.08964 -0.33872 -0.40067 -0.58725
|
|
129 6PZ -0.07663 -0.72216 -0.41694 -0.97167 0.00000
|
|
130 7PX 0.45390 -0.15759 0.46607 -1.24085 0.31417
|
|
131 7PY 0.50663 0.46607 -0.69576 -0.71640 -0.54416
|
|
132 7PZ 0.37457 -0.85618 -0.49432 -1.29378 0.00000
|
|
133 8D 0 0.00373 0.04939 0.02851 0.04627 0.00000
|
|
134 8D+1 -0.03199 0.03337 0.01190 0.02679 -0.02707
|
|
135 8D-1 -0.04500 0.01190 0.01963 0.01547 0.04688
|
|
136 8D+2 -0.00850 0.02030 -0.07345 -0.00672 -0.05258
|
|
137 8D-2 -0.04033 -0.05001 0.02030 -0.01163 0.03036
|
|
138 9D 0 -0.05600 -0.65178 -0.37631 -0.45576 0.00000
|
|
139 9D+1 0.26890 -0.51864 -0.16409 -0.57751 0.30903
|
|
140 9D-1 0.36056 -0.16409 -0.32917 -0.33343 -0.53525
|
|
141 9D+2 -0.04619 -0.28912 0.79830 -0.05155 0.59562
|
|
142 9D-2 0.42368 0.46445 -0.28912 -0.08929 -0.34388
|
|
143 10F 0 0.01058 -0.01509 -0.00871 0.03357 0.00000
|
|
144 10F+1 0.00238 -0.01323 0.00677 0.00839 -0.01181
|
|
145 10F-1 -0.02169 0.00677 -0.02105 0.00484 0.02045
|
|
146 10F+2 -0.02284 -0.02108 0.01050 -0.01022 -0.00497
|
|
147 10F-2 -0.02307 -0.01383 -0.02108 -0.01771 0.00287
|
|
148 10F+3 0.00143 0.02988 -0.05175 0.00000 0.02813
|
|
149 10F-3 -0.01339 0.00263 0.00152 -0.02554 0.00000
|
|
96 97 98 99 100
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 4.23358 4.23358 6.08576 6.08576 6.10606
|
|
1 1 P 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.04135 0.08959 0.00000 0.00000
|
|
8 7PY 0.04135 0.00000 0.00000 0.08959 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.16872 0.13940 0.00000 0.00000
|
|
11 8PY -0.16872 0.00000 0.00000 0.13940 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -0.19198 -0.23238 0.00000 0.00000
|
|
14 9PY -0.19198 0.00000 0.00000 -0.23238 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -5.68649 -0.27624 0.00000 0.00000
|
|
17 10PY -5.68649 0.00000 0.00000 -0.27624 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.31089 -0.04250 0.00000 0.00000
|
|
20 11PY -0.31089 0.00000 0.00000 -0.04250 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 1.94144 0.12576 0.00000 0.00000
|
|
24 12D-1 1.94144 0.00000 0.00000 0.12576 0.00000
|
|
25 12D+2 1.23697 0.00000 0.00000 0.10073 0.00000
|
|
26 12D-2 0.00000 1.23697 0.10073 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 2.96164 0.25766 0.00000 0.00000
|
|
29 13D-1 2.96164 0.00000 0.00000 0.25766 0.00000
|
|
30 13D+2 2.35102 0.00000 0.00000 0.04578 0.00000
|
|
31 13D-2 0.00000 2.35102 0.04578 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.63795 -0.05971 0.00000 0.00000
|
|
34 14D-1 -0.63795 0.00000 0.00000 -0.05971 0.00000
|
|
35 14D+2 -0.52308 0.00000 0.00000 0.03355 0.00000
|
|
36 14D-2 0.00000 -0.52308 0.03355 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -1.06778 -0.15886 0.00000 0.00000
|
|
39 15F-1 -1.06778 0.00000 0.00000 -0.15886 0.00000
|
|
40 15F+2 -1.42529 0.00000 0.00000 -0.08885 0.00000
|
|
41 15F-2 0.00000 -1.42529 -0.08885 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.09699
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.59843 0.00724 0.00000 0.00000
|
|
46 16F-1 -0.59843 0.00000 0.00000 0.00724 0.00000
|
|
47 16F+2 -0.96202 0.00000 0.00000 -0.05170 0.00000
|
|
48 16F-2 0.00000 -0.96202 -0.05170 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00726
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.41006 0.01571 0.00000 0.00000
|
|
53 17G-1 0.41006 0.00000 0.00000 0.01571 0.00000
|
|
54 17G+2 1.13126 0.00000 0.00000 0.03603 0.00000
|
|
55 17G-2 0.00000 1.13126 0.03603 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.03383
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.31986 0.00000 0.00000 -0.00365 0.00000
|
|
59 17G-4 0.00000 -0.31986 0.00365 0.00000 0.00000
|
|
60 2 H 1S 0.05657 0.00000 0.00000 0.06441 0.00000
|
|
61 2S 0.33946 0.00000 0.00000 -0.04548 0.00000
|
|
62 3S 6.97829 0.00000 0.00000 0.50606 0.00000
|
|
63 4S 0.27088 0.00000 0.00000 0.00513 0.00000
|
|
64 5PX 0.00000 0.04336 0.01608 0.00000 0.00586
|
|
65 5PY 0.18476 0.00000 0.00000 -0.01258 0.00000
|
|
66 5PZ -0.04141 0.00000 0.00000 -0.02196 0.00000
|
|
67 6PX 0.00000 -0.46869 0.01351 0.00000 -0.02255
|
|
68 6PY -1.53383 0.00000 0.00000 -0.09719 0.00000
|
|
69 6PZ 0.23975 0.00000 0.00000 0.02998 0.00000
|
|
70 7PX 0.00000 -0.12648 -0.02229 0.00000 0.06499
|
|
71 7PY -2.57277 0.00000 0.00000 -0.18567 0.00000
|
|
72 7PZ 0.94634 0.00000 0.00000 0.04421 0.00000
|
|
73 8D 0 0.06298 0.00000 0.00000 -0.00958 0.00000
|
|
74 8D+1 0.00000 0.02982 -0.00760 0.00000 0.00243
|
|
75 8D-1 -0.00671 0.00000 0.00000 -0.01758 0.00000
|
|
76 8D+2 0.05587 0.00000 0.00000 0.02769 0.00000
|
|
77 8D-2 0.00000 -0.04601 0.01447 0.00000 -0.02373
|
|
78 9D 0 -0.75455 0.00000 0.00000 -0.04784 0.00000
|
|
79 9D+1 0.00000 -0.38924 -0.01289 0.00000 0.01467
|
|
80 9D-1 -0.32619 0.00000 0.00000 -0.04073 0.00000
|
|
81 9D+2 -0.93276 0.00000 0.00000 -0.06349 0.00000
|
|
82 9D-2 0.00000 0.41682 -0.01199 0.00000 -0.01156
|
|
83 10F 0 -0.00828 0.00000 0.00000 -0.13241 0.00000
|
|
84 10F+1 0.00000 -0.02012 0.39508 0.00000 0.36928
|
|
85 10F-1 -0.00261 0.00000 0.00000 0.11307 0.00000
|
|
86 10F+2 -0.06023 0.00000 0.00000 -0.28428 0.00000
|
|
87 10F-2 0.00000 -0.03631 0.37153 0.00000 0.33126
|
|
88 10F+3 0.00000 0.01706 -0.28507 0.00000 -0.29776
|
|
89 10F-3 0.00819 0.00000 0.00000 -0.42158 0.00000
|
|
90 3 H 1S -0.02829 0.04899 0.05578 -0.03220 0.00000
|
|
91 2S -0.16973 0.29399 -0.03938 0.02274 0.00000
|
|
92 3S -3.48914 6.04337 0.43826 -0.25303 0.00000
|
|
93 4S -0.13544 0.23459 0.00445 -0.00257 0.00000
|
|
94 5PX -0.06123 0.14941 -0.00542 0.01241 -0.00293
|
|
95 5PY 0.07871 -0.06123 0.01241 0.00891 -0.00508
|
|
96 5PZ 0.02070 -0.03586 -0.01902 0.01098 0.00000
|
|
97 6PX 0.46122 -1.26754 -0.06951 0.04794 0.01128
|
|
98 6PY -0.73497 0.46122 0.04794 -0.01416 0.01953
|
|
99 6PZ -0.11988 0.20763 0.02597 -0.01499 0.00000
|
|
100 7PX 1.05928 -1.96120 -0.14483 0.07075 -0.03250
|
|
101 7PY -0.73805 1.05928 0.07075 -0.06313 -0.05629
|
|
102 7PZ -0.47317 0.81956 0.03829 -0.02211 0.00000
|
|
103 8D 0 -0.03149 0.05454 -0.00830 0.00479 0.00000
|
|
104 8D+1 0.01582 0.00242 -0.01508 0.00432 -0.00121
|
|
105 8D-1 0.02069 0.01582 0.00432 -0.01009 -0.00210
|
|
106 8D+2 -0.02054 -0.04411 -0.00572 0.01777 0.02055
|
|
107 8D-2 -0.04411 0.03040 0.02438 -0.00572 0.01187
|
|
108 9D 0 0.37727 -0.65346 -0.04143 0.02392 0.00000
|
|
109 9D+1 -0.02730 -0.34195 -0.03377 0.01205 -0.00734
|
|
110 9D-1 -0.37347 -0.02730 0.01205 -0.01985 -0.01271
|
|
111 9D+2 0.07943 0.58439 0.02230 -0.02486 0.01001
|
|
112 9D-2 0.58439 -0.59536 -0.05061 0.02230 0.00578
|
|
113 10F 0 0.00414 -0.00717 -0.11467 0.06621 0.00000
|
|
114 10F+1 -0.00758 -0.00699 0.18357 0.12211 -0.18464
|
|
115 10F-1 -0.01575 -0.00758 0.12211 0.32458 -0.31980
|
|
116 10F+2 -0.04229 0.01036 0.28398 0.20758 -0.28688
|
|
117 10F-2 0.01036 -0.05425 -0.12033 0.28398 -0.16563
|
|
118 10F+3 -0.01478 -0.00853 0.14254 0.24688 -0.29776
|
|
119 10F-3 -0.00410 0.00709 -0.36510 0.21079 0.00000
|
|
120 4 H 1S -0.02829 -0.04899 -0.05578 -0.03220 0.00000
|
|
121 2S -0.16973 -0.29399 0.03938 0.02274 0.00000
|
|
122 3S -3.48914 -6.04337 -0.43826 -0.25303 0.00000
|
|
123 4S -0.13544 -0.23459 -0.00445 -0.00257 0.00000
|
|
124 5PX 0.06123 0.14941 -0.00542 -0.01241 -0.00293
|
|
125 5PY 0.07871 0.06123 -0.01241 0.00891 0.00508
|
|
126 5PZ 0.02070 0.03586 0.01902 0.01098 0.00000
|
|
127 6PX -0.46122 -1.26754 -0.06951 -0.04794 0.01128
|
|
128 6PY -0.73497 -0.46122 -0.04794 -0.01416 -0.01953
|
|
129 6PZ -0.11988 -0.20763 -0.02597 -0.01499 0.00000
|
|
130 7PX -1.05928 -1.96120 -0.14483 -0.07075 -0.03250
|
|
131 7PY -0.73805 -1.05928 -0.07075 -0.06313 0.05629
|
|
132 7PZ -0.47317 -0.81956 -0.03829 -0.02211 0.00000
|
|
133 8D 0 -0.03149 -0.05454 0.00830 0.00479 0.00000
|
|
134 8D+1 -0.01582 0.00242 -0.01508 -0.00432 -0.00121
|
|
135 8D-1 0.02069 -0.01582 -0.00432 -0.01009 0.00210
|
|
136 8D+2 -0.02054 0.04411 0.00572 0.01777 -0.02055
|
|
137 8D-2 0.04411 0.03040 0.02438 0.00572 0.01187
|
|
138 9D 0 0.37727 0.65346 0.04143 0.02392 0.00000
|
|
139 9D+1 0.02730 -0.34195 -0.03377 -0.01205 -0.00734
|
|
140 9D-1 -0.37347 0.02730 -0.01205 -0.01985 0.01271
|
|
141 9D+2 0.07943 -0.58439 -0.02230 -0.02486 -0.01001
|
|
142 9D-2 -0.58439 -0.59536 -0.05061 -0.02230 0.00578
|
|
143 10F 0 0.00414 0.00717 0.11467 0.06621 0.00000
|
|
144 10F+1 0.00758 -0.00699 0.18357 -0.12211 -0.18464
|
|
145 10F-1 -0.01575 0.00758 -0.12211 0.32458 0.31980
|
|
146 10F+2 -0.04229 -0.01036 -0.28398 0.20758 0.28688
|
|
147 10F-2 -0.01036 -0.05425 -0.12033 -0.28398 -0.16563
|
|
148 10F+3 0.01478 -0.00853 0.14254 -0.24688 -0.29776
|
|
149 10F-3 -0.00410 -0.00709 0.36510 0.21079 0.00000
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 6.12089 6.12089 6.15393 6.20816 6.27976
|
|
1 1 P 1S 0.00000 0.00000 -0.00068 0.00000 -0.00266
|
|
2 2S 0.00000 0.00000 0.01398 0.00000 -0.12702
|
|
3 3S 0.00000 0.00000 -0.01351 0.00000 -0.12578
|
|
4 4S 0.00000 0.00000 -0.38914 0.00000 -4.44466
|
|
5 5S 0.00000 0.00000 0.70702 0.00000 12.77904
|
|
6 6S 0.00000 0.00000 -0.11155 0.00000 3.52913
|
|
7 7PX 0.21557 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.21557 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.11528 0.00000 1.25218
|
|
10 8PX 0.33126 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.33126 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.19575 0.00000 1.98912
|
|
13 9PX -0.56958 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.56958 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.26256 0.00000 -3.14424
|
|
16 10PX -0.62427 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.62427 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.04258 0.00000 -4.64205
|
|
19 11PX -0.14386 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.14386 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.05104 0.00000 -0.80918
|
|
22 12D 0 0.00000 0.00000 -0.23159 0.00000 -0.05165
|
|
23 12D+1 0.25505 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.25505 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.30931 0.00000 0.00000 0.00000
|
|
26 12D-2 0.30931 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.07750 0.00000 -0.44630
|
|
28 13D+1 0.37831 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.37831 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.40002 0.00000 0.00000 0.00000
|
|
31 13D-2 0.40002 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.01520 0.00000 0.01353
|
|
33 14D+1 -0.03280 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.03280 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.06147 0.00000 0.00000 0.00000
|
|
36 14D-2 -0.06147 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.21417 0.00000 0.69545
|
|
38 15F+1 -0.07430 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.07430 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.34759 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.34759 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.11741 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.24781 0.00000 -0.77386
|
|
44 16F 0 0.00000 0.00000 -0.03198 0.00000 0.60129
|
|
45 16F+1 -0.03176 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.03176 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.08094 0.00000 0.00000 0.00000
|
|
48 16F-2 -0.08094 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.01575 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.08587 0.00000 -0.66525
|
|
51 17G 0 0.00000 0.00000 -0.12196 0.00000 -0.28825
|
|
52 17G+1 0.02831 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.02831 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.11195 0.00000 0.00000 0.00000
|
|
55 17G-2 0.11195 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.07871 0.00000
|
|
57 17G-3 0.00000 0.00000 0.08744 0.00000 0.62820
|
|
58 17G+4 0.00000 0.04504 0.00000 0.00000 0.00000
|
|
59 17G-4 -0.04504 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.15943 -0.09529 0.00000 -0.36230
|
|
61 2S 0.00000 -0.11369 -0.03446 0.00000 0.41808
|
|
62 3S 0.00000 1.20513 -0.20482 0.00000 -5.35280
|
|
63 4S 0.00000 0.03233 0.06963 0.00000 -0.49352
|
|
64 5PX -0.03127 0.00000 0.00000 0.00393 0.00000
|
|
65 5PY 0.00000 -0.00560 -0.03017 0.00000 -0.04818
|
|
66 5PZ 0.00000 -0.00694 0.01393 0.00000 -0.00939
|
|
67 6PX -0.04606 0.00000 0.00000 0.01623 0.00000
|
|
68 6PY 0.00000 -0.22103 0.13548 0.00000 0.66128
|
|
69 6PZ 0.00000 0.06798 -0.05747 0.00000 -0.44526
|
|
70 7PX -0.10624 0.00000 0.00000 -0.01013 0.00000
|
|
71 7PY 0.00000 -0.33312 -0.11228 0.00000 2.04699
|
|
72 7PZ 0.00000 0.26628 -0.15397 0.00000 -1.28941
|
|
73 8D 0 0.00000 0.03534 -0.02685 0.00000 -0.01699
|
|
74 8D+1 -0.00608 0.00000 0.00000 0.02896 0.00000
|
|
75 8D-1 0.00000 -0.01200 -0.00325 0.00000 0.00166
|
|
76 8D+2 0.00000 0.01806 -0.01598 0.00000 -0.01675
|
|
77 8D-2 -0.02366 0.00000 0.00000 0.07072 0.00000
|
|
78 9D 0 0.00000 -0.02499 -0.03364 0.00000 0.00594
|
|
79 9D+1 -0.04393 0.00000 0.00000 0.02163 0.00000
|
|
80 9D-1 0.00000 -0.12570 0.04446 0.00000 0.64532
|
|
81 9D+2 0.00000 -0.11818 -0.01309 0.00000 0.46297
|
|
82 9D-2 0.06455 0.00000 0.00000 0.03166 0.00000
|
|
83 10F 0 0.00000 -0.34713 -0.36697 0.00000 0.09787
|
|
84 10F+1 0.19781 0.00000 0.00000 0.41192 0.00000
|
|
85 10F-1 0.00000 -0.33525 -0.17524 0.00000 0.24582
|
|
86 10F+2 0.00000 0.38281 0.37447 0.00000 0.10596
|
|
87 10F-2 0.22882 0.00000 0.00000 -0.08630 0.00000
|
|
88 10F+3 -0.24732 0.00000 0.00000 0.40219 0.00000
|
|
89 10F-3 0.00000 0.33626 0.15356 0.00000 -0.00757
|
|
90 3 H 1S 0.13807 -0.07971 -0.09529 0.00000 -0.36230
|
|
91 2S -0.09846 0.05685 -0.03446 0.00000 0.41808
|
|
92 3S 1.04367 -0.60256 -0.20482 0.00000 -5.35280
|
|
93 4S 0.02800 -0.01616 0.06963 0.00000 -0.49352
|
|
94 5PX -0.01202 -0.01112 -0.02613 -0.00197 -0.04172
|
|
95 5PY -0.01112 -0.02485 0.01508 -0.00341 0.02409
|
|
96 5PZ -0.00601 0.00347 0.01393 0.00000 -0.00939
|
|
97 6PX -0.17729 0.07576 0.11732 -0.00812 0.57269
|
|
98 6PY 0.07576 -0.08981 -0.06774 -0.01406 -0.33064
|
|
99 6PZ 0.05887 -0.03399 -0.05747 0.00000 -0.44526
|
|
100 7PX -0.27640 0.09824 -0.09723 0.00506 1.77274
|
|
101 7PY 0.09824 -0.16296 0.05614 0.00877 -1.02349
|
|
102 7PZ 0.23060 -0.13314 -0.15397 0.00000 -1.28941
|
|
103 8D 0 0.03060 -0.01767 -0.02685 0.00000 -0.01699
|
|
104 8D+1 -0.01052 0.00256 -0.00282 -0.01448 0.00144
|
|
105 8D-1 0.00256 -0.00756 0.00163 -0.02508 -0.00083
|
|
106 8D+2 -0.01807 -0.01323 0.00799 -0.06124 0.00838
|
|
107 8D-2 0.00763 -0.01807 -0.01384 -0.03536 -0.01451
|
|
108 9D 0 -0.02164 0.01249 -0.03364 0.00000 0.00594
|
|
109 9D+1 -0.10525 0.03541 0.03850 -0.01081 0.55886
|
|
110 9D-1 0.03541 -0.06437 -0.02223 -0.01873 -0.32266
|
|
111 9D+2 0.07912 0.01887 0.00655 -0.02741 -0.23149
|
|
112 9D-2 -0.07249 0.07912 -0.01134 -0.01583 0.40094
|
|
113 10F 0 -0.30062 0.17356 -0.36697 0.00000 0.09787
|
|
114 10F+1 -0.20199 0.23082 -0.15176 -0.20596 0.21288
|
|
115 10F-1 0.23082 0.06454 0.08762 -0.35674 -0.12291
|
|
116 10F+2 -0.06668 0.26732 -0.18724 0.07474 -0.05298
|
|
117 10F-2 0.34431 -0.06668 0.32430 0.04315 0.09176
|
|
118 10F+3 0.12366 0.21419 0.00000 0.40219 0.00000
|
|
119 10F-3 0.29121 -0.16813 0.15356 0.00000 -0.00757
|
|
120 4 H 1S -0.13807 -0.07971 -0.09529 0.00000 -0.36230
|
|
121 2S 0.09846 0.05685 -0.03446 0.00000 0.41808
|
|
122 3S -1.04367 -0.60256 -0.20482 0.00000 -5.35280
|
|
123 4S -0.02800 -0.01616 0.06963 0.00000 -0.49352
|
|
124 5PX -0.01202 0.01112 0.02613 -0.00197 0.04172
|
|
125 5PY 0.01112 -0.02485 0.01508 0.00341 0.02409
|
|
126 5PZ 0.00601 0.00347 0.01393 0.00000 -0.00939
|
|
127 6PX -0.17729 -0.07576 -0.11732 -0.00812 -0.57269
|
|
128 6PY -0.07576 -0.08981 -0.06774 0.01406 -0.33064
|
|
129 6PZ -0.05887 -0.03399 -0.05747 0.00000 -0.44526
|
|
130 7PX -0.27640 -0.09824 0.09723 0.00506 -1.77274
|
|
131 7PY -0.09824 -0.16296 0.05614 -0.00877 -1.02349
|
|
132 7PZ -0.23060 -0.13314 -0.15397 0.00000 -1.28941
|
|
133 8D 0 -0.03060 -0.01767 -0.02685 0.00000 -0.01699
|
|
134 8D+1 -0.01052 -0.00256 0.00282 -0.01448 -0.00144
|
|
135 8D-1 -0.00256 -0.00756 0.00163 0.02508 -0.00083
|
|
136 8D+2 0.01807 -0.01323 0.00799 0.06124 0.00838
|
|
137 8D-2 0.00763 0.01807 0.01384 -0.03536 0.01451
|
|
138 9D 0 0.02164 0.01249 -0.03364 0.00000 0.00594
|
|
139 9D+1 -0.10525 -0.03541 -0.03850 -0.01081 -0.55886
|
|
140 9D-1 -0.03541 -0.06437 -0.02223 0.01873 -0.32266
|
|
141 9D+2 -0.07912 0.01887 0.00655 0.02741 -0.23149
|
|
142 9D-2 -0.07249 -0.07912 0.01134 -0.01583 -0.40094
|
|
143 10F 0 0.30062 0.17356 -0.36697 0.00000 0.09787
|
|
144 10F+1 -0.20199 -0.23082 0.15176 -0.20596 -0.21288
|
|
145 10F-1 -0.23082 0.06454 0.08762 0.35674 -0.12291
|
|
146 10F+2 0.06668 0.26732 -0.18724 -0.07474 -0.05298
|
|
147 10F-2 0.34431 0.06668 -0.32430 0.04315 -0.09176
|
|
148 10F+3 0.12366 -0.21419 0.00000 0.40219 0.00000
|
|
149 10F-3 -0.29121 -0.16813 0.15356 0.00000 -0.00757
|
|
106 107 108 109 110
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.38062 6.38062 6.49413 6.49413 6.64963
|
|
1 1 P 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 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 1.06243 0.00000 -0.13525 0.00000
|
|
8 7PY 1.06243 0.00000 -0.13525 0.00000 0.57242
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 1.60935 0.00000 -0.20710 0.00000
|
|
11 8PY 1.60935 0.00000 -0.20710 0.00000 0.98175
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -3.12044 0.00000 0.41883 0.00000
|
|
14 9PY -3.12044 0.00000 0.41883 0.00000 -1.22926
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -2.63832 0.00000 0.08244 0.00000
|
|
17 10PY -2.63832 0.00000 0.08244 0.00000 -2.30398
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.44966 0.00000 0.01959 0.00000
|
|
20 11PY -0.44966 0.00000 0.01959 0.00000 -0.13036
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.79582 0.00000 0.09627 0.00000
|
|
24 12D-1 0.79582 0.00000 0.09627 0.00000 0.64181
|
|
25 12D+2 0.39451 0.00000 -0.11661 0.00000 0.67984
|
|
26 12D-2 0.00000 0.39451 0.00000 -0.11661 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 1.78487 0.00000 -0.23984 0.00000
|
|
29 13D-1 1.78487 0.00000 -0.23984 0.00000 1.35173
|
|
30 13D+2 1.43669 0.00000 -0.08126 0.00000 1.14982
|
|
31 13D-2 0.00000 1.43669 0.00000 -0.08126 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.02837 0.00000 0.00948 0.00000
|
|
34 14D-1 -0.02837 0.00000 0.00948 0.00000 -0.34594
|
|
35 14D+2 0.03345 0.00000 -0.01996 0.00000 -0.31600
|
|
36 14D-2 0.00000 0.03345 0.00000 -0.01996 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 -0.15644 0.00000 -0.16130 0.00000
|
|
39 15F-1 -0.15644 0.00000 -0.16130 0.00000 -0.07117
|
|
40 15F+2 -0.04686 0.00000 0.03767 0.00000 -0.67026
|
|
41 15F-2 0.00000 -0.04686 0.00000 0.03767 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.27398 0.00000 0.08976 0.00000
|
|
46 16F-1 -0.27398 0.00000 0.08976 0.00000 -0.25831
|
|
47 16F+2 -0.72516 0.00000 0.07219 0.00000 -0.40729
|
|
48 16F-2 0.00000 -0.72516 0.00000 0.07219 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.01613 0.00000 0.29181 0.00000
|
|
53 17G-1 0.01613 0.00000 0.29181 0.00000 -0.03497
|
|
54 17G+2 -0.00098 0.00000 -0.01061 0.00000 0.49706
|
|
55 17G-2 0.00000 -0.00098 0.00000 -0.01061 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.04207 0.00000 -0.30812 0.00000 -0.06771
|
|
59 17G-4 0.00000 0.04207 0.00000 0.30812 0.00000
|
|
60 2 H 1S 0.44462 0.00000 -0.04231 0.00000 0.30578
|
|
61 2S -0.92257 0.00000 0.10406 0.00000 -0.21063
|
|
62 3S 4.95060 0.00000 -0.39399 0.00000 3.44183
|
|
63 4S 0.32421 0.00000 -0.01853 0.00000 0.02239
|
|
64 5PX 0.00000 -0.01322 0.00000 -0.01688 0.00000
|
|
65 5PY -0.10411 0.00000 0.01264 0.00000 0.13499
|
|
66 5PZ 0.05774 0.00000 -0.00754 0.00000 -0.13105
|
|
67 6PX 0.00000 0.03202 0.00000 0.04209 0.00000
|
|
68 6PY -0.50485 0.00000 0.02451 0.00000 -0.64110
|
|
69 6PZ 0.33498 0.00000 -0.05897 0.00000 0.37655
|
|
70 7PX 0.00000 0.08740 0.00000 0.09202 0.00000
|
|
71 7PY -2.24568 0.00000 0.18051 0.00000 -1.16937
|
|
72 7PZ 1.34830 0.00000 -0.20652 0.00000 0.64171
|
|
73 8D 0 -0.00035 0.00000 0.05043 0.00000 -0.04468
|
|
74 8D+1 0.00000 -0.01391 0.00000 -0.01671 0.00000
|
|
75 8D-1 -0.01958 0.00000 0.01944 0.00000 0.10465
|
|
76 8D+2 -0.01759 0.00000 -0.02087 0.00000 0.02480
|
|
77 8D-2 0.00000 0.03584 0.00000 0.01260 0.00000
|
|
78 9D 0 -0.09583 0.00000 0.05276 0.00000 -0.15833
|
|
79 9D+1 0.00000 -0.04168 0.00000 0.02284 0.00000
|
|
80 9D-1 -0.81833 0.00000 0.16112 0.00000 -0.28562
|
|
81 9D+2 -0.67773 0.00000 -0.01131 0.00000 -0.35554
|
|
82 9D-2 0.00000 0.00355 0.00000 -0.04768 0.00000
|
|
83 10F 0 0.00366 0.00000 0.66907 0.00000 0.01160
|
|
84 10F+1 0.00000 -0.36214 0.00000 0.32561 0.00000
|
|
85 10F-1 -0.03189 0.00000 -0.05416 0.00000 0.42192
|
|
86 10F+2 -0.37842 0.00000 -0.08111 0.00000 0.30363
|
|
87 10F-2 0.00000 0.26391 0.00000 0.16556 0.00000
|
|
88 10F+3 0.00000 0.00464 0.00000 -0.10715 0.00000
|
|
89 10F-3 0.21457 0.00000 0.36731 0.00000 0.01093
|
|
90 3 H 1S -0.22231 0.38505 0.02116 -0.03665 -0.15289
|
|
91 2S 0.46128 -0.79896 -0.05203 0.09011 0.10531
|
|
92 3S -2.47530 4.28735 0.19700 -0.34121 -1.72091
|
|
93 4S -0.16211 0.28078 0.00927 -0.01605 -0.01119
|
|
94 5PX 0.03936 -0.08139 -0.01278 0.00526 -0.08408
|
|
95 5PY -0.03594 0.03936 -0.00950 -0.01278 -0.01064
|
|
96 5PZ -0.02887 0.05001 0.00377 -0.00653 0.06553
|
|
97 6PX 0.23247 -0.37063 0.00761 0.02891 0.27035
|
|
98 6PY -0.10220 0.23247 0.03769 0.00761 -0.17284
|
|
99 6PZ -0.16749 0.29010 0.02948 -0.05107 -0.18827
|
|
100 7PX 1.01025 -1.66241 -0.03832 0.15839 0.39715
|
|
101 7PY -0.49587 1.01025 0.11414 -0.03832 -0.48148
|
|
102 7PZ -0.67415 1.16766 0.10326 -0.17885 -0.32085
|
|
103 8D 0 0.00017 -0.00030 -0.02521 0.04367 0.02234
|
|
104 8D+1 0.00245 -0.01816 -0.01565 0.01040 -0.03316
|
|
105 8D-1 -0.01533 0.00245 -0.00767 -0.01565 0.04721
|
|
106 8D+2 0.02249 0.02314 0.00423 0.01449 0.05549
|
|
107 8D-2 0.02314 -0.00423 0.01449 -0.01250 0.01772
|
|
108 9D 0 0.04791 -0.08299 -0.02638 0.04569 0.07917
|
|
109 9D+1 0.33630 -0.62417 -0.05988 0.12655 0.12101
|
|
110 9D-1 -0.23584 0.33630 0.05741 -0.05988 -0.07603
|
|
111 9D+2 -0.16677 0.29500 -0.03859 -0.01575 0.05826
|
|
112 9D-2 0.29500 -0.50741 -0.01575 -0.02041 0.23891
|
|
113 10F 0 -0.00183 0.00317 -0.33454 0.57943 -0.00580
|
|
114 10F+1 -0.14300 -0.11445 0.16445 0.04079 -0.03869
|
|
115 10F-1 -0.27957 -0.14300 0.23067 0.16445 0.35490
|
|
116 10F+2 0.10333 0.27814 0.10389 0.10681 0.06813
|
|
117 10F-2 0.27814 -0.21784 0.10681 -0.01944 -0.13597
|
|
118 10F+3 -0.00402 -0.00232 0.09280 0.05358 -0.34082
|
|
119 10F-3 -0.10729 0.18582 -0.18365 0.31810 -0.00547
|
|
120 4 H 1S -0.22231 -0.38505 0.02116 0.03665 -0.15289
|
|
121 2S 0.46128 0.79896 -0.05203 -0.09011 0.10531
|
|
122 3S -2.47530 -4.28735 0.19700 0.34121 -1.72091
|
|
123 4S -0.16211 -0.28078 0.00927 0.01605 -0.01119
|
|
124 5PX -0.03936 -0.08139 0.01278 0.00526 0.08408
|
|
125 5PY -0.03594 -0.03936 -0.00950 0.01278 -0.01064
|
|
126 5PZ -0.02887 -0.05001 0.00377 0.00653 0.06553
|
|
127 6PX -0.23247 -0.37063 -0.00761 0.02891 -0.27035
|
|
128 6PY -0.10220 -0.23247 0.03769 -0.00761 -0.17284
|
|
129 6PZ -0.16749 -0.29010 0.02948 0.05107 -0.18827
|
|
130 7PX -1.01025 -1.66241 0.03832 0.15839 -0.39715
|
|
131 7PY -0.49587 -1.01025 0.11414 0.03832 -0.48148
|
|
132 7PZ -0.67415 -1.16766 0.10326 0.17885 -0.32085
|
|
133 8D 0 0.00017 0.00030 -0.02521 -0.04367 0.02234
|
|
134 8D+1 -0.00245 -0.01816 0.01565 0.01040 0.03316
|
|
135 8D-1 -0.01533 -0.00245 -0.00767 0.01565 0.04721
|
|
136 8D+2 0.02249 -0.02314 0.00423 -0.01449 0.05549
|
|
137 8D-2 -0.02314 -0.00423 -0.01449 -0.01250 -0.01772
|
|
138 9D 0 0.04791 0.08299 -0.02638 -0.04569 0.07917
|
|
139 9D+1 -0.33630 -0.62417 0.05988 0.12655 -0.12101
|
|
140 9D-1 -0.23584 -0.33630 0.05741 0.05988 -0.07603
|
|
141 9D+2 -0.16677 -0.29500 -0.03859 0.01575 0.05826
|
|
142 9D-2 -0.29500 -0.50741 0.01575 -0.02041 -0.23891
|
|
143 10F 0 -0.00183 -0.00317 -0.33454 -0.57943 -0.00580
|
|
144 10F+1 0.14300 -0.11445 -0.16445 0.04079 0.03869
|
|
145 10F-1 -0.27957 0.14300 0.23067 -0.16445 0.35490
|
|
146 10F+2 0.10333 -0.27814 0.10389 -0.10681 0.06813
|
|
147 10F-2 -0.27814 -0.21784 -0.10681 -0.01944 0.13597
|
|
148 10F+3 0.00402 -0.00232 -0.09280 0.05358 0.34082
|
|
149 10F-3 -0.10729 -0.18582 -0.18365 -0.31810 -0.00547
|
|
111 112 113 114 115
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.64963 6.78085 6.82895 6.85195 6.85195
|
|
1 1 P 1S 0.00000 -0.01025 -0.00892 0.00000 0.00000
|
|
2 2S 0.00000 0.20002 0.12246 0.00000 0.00000
|
|
3 3S 0.00000 -0.09272 -0.09881 0.00000 0.00000
|
|
4 4S 0.00000 -0.72717 -1.20420 0.00000 0.00000
|
|
5 5S 0.00000 -0.26997 1.69358 0.00000 0.00000
|
|
6 6S 0.00000 -0.90876 0.05793 0.00000 0.00000
|
|
7 7PX 0.57242 0.00000 0.00000 0.00000 -0.30301
|
|
8 7PY 0.00000 0.00000 0.00000 -0.30301 0.00000
|
|
9 7PZ 0.00000 -0.27500 0.09575 0.00000 0.00000
|
|
10 8PX 0.98175 0.00000 0.00000 0.00000 -0.35950
|
|
11 8PY 0.00000 0.00000 0.00000 -0.35950 0.00000
|
|
12 8PZ 0.00000 -0.30182 0.23816 0.00000 0.00000
|
|
13 9PX -1.22926 0.00000 0.00000 0.00000 1.13889
|
|
14 9PY 0.00000 0.00000 0.00000 1.13889 0.00000
|
|
15 9PZ 0.00000 1.05766 0.01561 0.00000 0.00000
|
|
16 10PX -2.30398 0.00000 0.00000 0.00000 0.33551
|
|
17 10PY 0.00000 0.00000 0.00000 0.33551 0.00000
|
|
18 10PZ 0.00000 0.04318 -0.56148 0.00000 0.00000
|
|
19 11PX -0.13036 0.00000 0.00000 0.00000 0.25106
|
|
20 11PY 0.00000 0.00000 0.00000 0.25106 0.00000
|
|
21 11PZ 0.00000 0.33654 0.02764 0.00000 0.00000
|
|
22 12D 0 0.00000 0.06890 -0.05069 0.00000 0.00000
|
|
23 12D+1 0.64181 0.00000 0.00000 0.00000 -0.09267
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.09267 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.28836 0.00000
|
|
26 12D-2 0.67984 0.00000 0.00000 0.00000 -0.28836
|
|
27 13D 0 0.00000 -0.37908 0.01737 0.00000 0.00000
|
|
28 13D+1 1.35173 0.00000 0.00000 0.00000 -0.38317
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.38317 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.25415 0.00000
|
|
31 13D-2 1.14982 0.00000 0.00000 0.00000 0.25415
|
|
32 14D 0 0.00000 0.03565 -0.04073 0.00000 0.00000
|
|
33 14D+1 -0.34594 0.00000 0.00000 0.00000 -0.29707
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.29707 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.17240 0.00000
|
|
36 14D-2 -0.31600 0.00000 0.00000 0.00000 -0.17240
|
|
37 15F 0 0.00000 0.05383 0.00277 0.00000 0.00000
|
|
38 15F+1 -0.07117 0.00000 0.00000 0.00000 -0.19125
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.19125 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.09000 0.00000
|
|
41 15F-2 -0.67026 0.00000 0.00000 0.00000 0.09000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.07579 -0.26329 0.00000 0.00000
|
|
44 16F 0 0.00000 0.04686 -0.20467 0.00000 0.00000
|
|
45 16F+1 -0.25831 0.00000 0.00000 0.00000 0.29950
|
|
46 16F-1 0.00000 0.00000 0.00000 0.29950 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.04196 0.00000
|
|
48 16F-2 -0.40729 0.00000 0.00000 0.00000 -0.04196
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.10146 -0.14100 0.00000 0.00000
|
|
51 17G 0 0.00000 0.02143 0.33214 0.00000 0.00000
|
|
52 17G+1 -0.03497 0.00000 0.00000 0.00000 0.06930
|
|
53 17G-1 0.00000 0.00000 0.00000 0.06930 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.21107 0.00000
|
|
55 17G-2 0.49706 0.00000 0.00000 0.00000 -0.21107
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 -0.23101 0.13710 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.25995 0.00000
|
|
59 17G-4 0.06771 0.00000 0.00000 0.00000 -0.25995
|
|
60 2 H 1S 0.00000 0.09528 0.00707 -0.17287 0.00000
|
|
61 2S 0.00000 -0.13014 -0.01022 0.31688 0.00000
|
|
62 3S 0.00000 0.53255 -0.45779 -1.12145 0.00000
|
|
63 4S 0.00000 0.18942 0.01787 -0.19332 0.00000
|
|
64 5PX -0.05918 0.00000 0.00000 0.00000 -0.12959
|
|
65 5PY 0.00000 -0.10509 -0.03926 0.15376 0.00000
|
|
66 5PZ 0.00000 -0.01073 0.04620 -0.00705 0.00000
|
|
67 6PX -0.01676 0.00000 0.00000 0.00000 0.04626
|
|
68 6PY 0.00000 0.00032 0.03427 -0.00099 0.00000
|
|
69 6PZ 0.00000 0.05895 -0.07904 -0.05354 0.00000
|
|
70 7PX -0.25218 0.00000 0.00000 0.00000 -0.09246
|
|
71 7PY 0.00000 -0.33519 0.10314 0.58766 0.00000
|
|
72 7PZ 0.00000 0.09289 -0.10888 -0.37549 0.00000
|
|
73 8D 0 0.00000 -0.04602 -0.05364 0.04581 0.00000
|
|
74 8D+1 0.02806 0.00000 0.00000 0.00000 -0.13284
|
|
75 8D-1 0.00000 -0.01451 -0.09222 0.04500 0.00000
|
|
76 8D+2 0.00000 -0.12543 0.03010 0.09429 0.00000
|
|
77 8D-2 0.06572 0.00000 0.00000 0.00000 0.04529
|
|
78 9D 0 0.00000 -0.04990 -0.11477 0.08744 0.00000
|
|
79 9D+1 -0.00617 0.00000 0.00000 0.00000 -0.20169
|
|
80 9D-1 0.00000 -0.09789 -0.05990 0.23001 0.00000
|
|
81 9D+2 0.00000 -0.20735 0.03066 0.26803 0.00000
|
|
82 9D-2 0.19620 0.00000 0.00000 0.00000 0.09154
|
|
83 10F 0 0.00000 -0.08069 -0.45560 0.23795 0.00000
|
|
84 10F+1 0.33256 0.00000 0.00000 0.00000 -0.31296
|
|
85 10F-1 0.00000 0.14792 0.09637 -0.16819 0.00000
|
|
86 10F+2 0.00000 -0.24080 -0.32414 0.36160 0.00000
|
|
87 10F-2 -0.01037 0.00000 0.00000 0.00000 0.53765
|
|
88 10F+3 0.39355 0.00000 0.00000 0.00000 0.20646
|
|
89 10F-3 0.00000 0.53272 -0.22765 -0.33939 0.00000
|
|
90 3 H 1S 0.26482 0.09528 0.00707 0.08644 -0.14971
|
|
91 2S -0.18241 -0.13014 -0.01022 -0.15844 0.27442
|
|
92 3S 2.98071 0.53255 -0.45779 0.56072 -0.97120
|
|
93 4S 0.01939 0.18942 0.01787 0.09666 -0.16742
|
|
94 5PX 0.08645 -0.09101 -0.03400 -0.12269 0.08292
|
|
95 5PY -0.08408 0.05255 0.01963 -0.05876 -0.12269
|
|
96 5PZ -0.11350 -0.01073 0.04620 0.00352 -0.00610
|
|
97 6PX -0.48502 0.00028 0.02968 0.02046 0.01082
|
|
98 6PY 0.27035 -0.00016 -0.01714 0.03445 0.02046
|
|
99 6PZ 0.32610 0.05895 -0.07904 0.02677 -0.04637
|
|
100 7PX -0.94007 -0.29028 0.08932 -0.29450 0.41763
|
|
101 7PY 0.39715 0.16760 -0.05157 0.07757 -0.29450
|
|
102 7PZ 0.55574 0.09289 -0.10888 0.18775 -0.32519
|
|
103 8D 0 -0.03870 -0.04602 -0.05364 -0.02290 0.03967
|
|
104 8D+1 0.08550 -0.01256 -0.07986 -0.07701 0.00054
|
|
105 8D-1 -0.03316 0.00725 0.04611 -0.08838 -0.07701
|
|
106 8D+2 0.01772 0.06271 -0.01505 0.05754 -0.02122
|
|
107 8D-2 0.03503 -0.10862 0.02607 -0.02122 0.08204
|
|
108 9D 0 -0.13712 -0.04990 -0.11477 -0.04372 0.07573
|
|
109 9D+1 -0.21576 -0.08477 -0.05187 -0.18693 0.12208
|
|
110 9D-1 0.12101 0.04894 0.02995 -0.09377 -0.18693
|
|
111 9D+2 0.23891 0.10367 -0.01533 0.13566 -0.07642
|
|
112 9D-2 -0.21761 -0.17957 0.02656 -0.07642 0.22391
|
|
113 10F 0 0.01004 -0.08069 -0.45560 -0.11897 0.20607
|
|
114 10F+1 0.39958 0.12810 0.08346 -0.06269 -0.20438
|
|
115 10F-1 -0.03869 -0.07396 -0.04818 -0.27677 -0.06269
|
|
116 10F+2 -0.13597 0.12040 0.16207 0.49364 0.07623
|
|
117 10F-2 0.22513 -0.20854 -0.28071 0.07623 0.40561
|
|
118 10F+3 -0.19677 0.00000 0.00000 -0.17880 -0.10323
|
|
119 10F-3 0.00947 0.53272 -0.22765 0.16969 -0.29392
|
|
120 4 H 1S -0.26482 0.09528 0.00707 0.08644 0.14971
|
|
121 2S 0.18241 -0.13014 -0.01022 -0.15844 -0.27442
|
|
122 3S -2.98071 0.53255 -0.45779 0.56072 0.97120
|
|
123 4S -0.01939 0.18942 0.01787 0.09666 0.16742
|
|
124 5PX 0.08645 0.09101 0.03400 0.12269 0.08292
|
|
125 5PY 0.08408 0.05255 0.01963 -0.05876 0.12269
|
|
126 5PZ 0.11350 -0.01073 0.04620 0.00352 0.00610
|
|
127 6PX -0.48502 -0.00028 -0.02968 -0.02046 0.01082
|
|
128 6PY -0.27035 -0.00016 -0.01714 0.03445 -0.02046
|
|
129 6PZ -0.32610 0.05895 -0.07904 0.02677 0.04637
|
|
130 7PX -0.94007 0.29028 -0.08932 0.29450 0.41763
|
|
131 7PY -0.39715 0.16760 -0.05157 0.07757 0.29450
|
|
132 7PZ -0.55574 0.09289 -0.10888 0.18775 0.32519
|
|
133 8D 0 0.03870 -0.04602 -0.05364 -0.02290 -0.03967
|
|
134 8D+1 0.08550 0.01256 0.07986 0.07701 0.00054
|
|
135 8D-1 0.03316 0.00725 0.04611 -0.08838 0.07701
|
|
136 8D+2 -0.01772 0.06271 -0.01505 0.05754 0.02122
|
|
137 8D-2 0.03503 0.10862 -0.02607 0.02122 0.08204
|
|
138 9D 0 0.13712 -0.04990 -0.11477 -0.04372 -0.07573
|
|
139 9D+1 -0.21576 0.08477 0.05187 0.18693 0.12208
|
|
140 9D-1 -0.12101 0.04894 0.02995 -0.09377 0.18693
|
|
141 9D+2 -0.23891 0.10367 -0.01533 0.13566 0.07642
|
|
142 9D-2 -0.21761 0.17957 -0.02656 0.07642 0.22391
|
|
143 10F 0 -0.01004 -0.08069 -0.45560 -0.11897 -0.20607
|
|
144 10F+1 0.39958 -0.12810 -0.08346 0.06269 -0.20438
|
|
145 10F-1 0.03869 -0.07396 -0.04818 -0.27677 0.06269
|
|
146 10F+2 0.13597 0.12040 0.16207 0.49364 -0.07623
|
|
147 10F-2 0.22513 0.20854 0.28071 -0.07623 0.40561
|
|
148 10F+3 -0.19677 0.00000 0.00000 0.17880 -0.10323
|
|
149 10F-3 -0.00947 0.53272 -0.22765 0.16969 0.29392
|
|
116 117 118 119 120
|
|
(A1)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.17561 7.17658 7.17679 7.17679 7.27005
|
|
1 1 P 1S -0.00646 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.14705 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.07231 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.46642 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.43057 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.08736 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.09622 0.00000 0.63488
|
|
8 7PY 0.00000 0.00000 0.00000 0.09622 0.00000
|
|
9 7PZ 0.54746 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.07163 0.00000 1.04487
|
|
11 8PY 0.00000 0.00000 0.00000 0.07163 0.00000
|
|
12 8PZ 0.92691 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.50350 0.00000 -1.29209
|
|
14 9PY 0.00000 0.00000 0.00000 -0.50350 0.00000
|
|
15 9PZ -1.04583 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -0.30990 0.00000 -1.49897
|
|
17 10PY 0.00000 0.00000 0.00000 -0.30990 0.00000
|
|
18 10PZ -1.13415 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.07076 0.00000 -0.36777
|
|
20 11PY 0.00000 0.00000 0.00000 -0.07076 0.00000
|
|
21 11PZ -0.37635 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.09349 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.03750 0.00000 0.52557
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.03750 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.26648 0.00000
|
|
26 12D-2 0.00000 0.00000 0.26648 0.00000 0.31138
|
|
27 13D 0 0.54258 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.29626 0.00000 0.62031
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.29626 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.51602 0.00000
|
|
31 13D-2 0.00000 0.00000 0.51602 0.00000 0.27979
|
|
32 14D 0 0.00288 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.24945 0.00000 -0.25005
|
|
34 14D-1 0.00000 0.00000 0.00000 0.24945 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.10488 0.00000
|
|
36 14D-2 0.00000 0.00000 0.10488 0.00000 -0.17638
|
|
37 15F 0 0.20889 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.33576 0.00000 0.06300
|
|
39 15F-1 0.00000 0.00000 0.00000 0.33576 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.11023 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.11023 0.00000 -0.10335
|
|
42 15F+3 0.00000 -0.36542 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.12310 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.18652 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.38863 0.00000 0.32579
|
|
46 16F-1 0.00000 0.00000 0.00000 0.38863 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.32680 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.32680 0.00000 0.31290
|
|
49 16F+3 0.00000 -0.71514 0.00000 0.00000 0.00000
|
|
50 16F-3 0.36922 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.26482 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.40666 0.00000 -0.30631
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.40666 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.10665 0.00000
|
|
55 17G-2 0.00000 0.00000 0.10665 0.00000 -0.36931
|
|
56 17G+3 0.00000 0.71630 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.11770 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.16806 0.00000
|
|
59 17G-4 0.00000 0.00000 0.16806 0.00000 0.32598
|
|
60 2 H 1S -0.10280 0.00000 0.00000 0.12218 0.00000
|
|
61 2S 0.18534 0.00000 0.00000 -0.17114 0.00000
|
|
62 3S -1.08688 0.00000 0.00000 0.72103 0.00000
|
|
63 4S -0.17148 0.00000 0.00000 0.07190 0.00000
|
|
64 5PX 0.00000 -0.38388 -0.29592 0.00000 0.38656
|
|
65 5PY 0.15275 0.00000 0.00000 0.18374 0.00000
|
|
66 5PZ 0.26649 0.00000 0.00000 0.36489 0.00000
|
|
67 6PX 0.00000 0.13380 0.20696 0.00000 -0.22330
|
|
68 6PY -0.05516 0.00000 0.00000 -0.18410 0.00000
|
|
69 6PZ -0.18997 0.00000 0.00000 -0.11613 0.00000
|
|
70 7PX 0.00000 -0.52989 -0.33149 0.00000 0.48932
|
|
71 7PY 0.53017 0.00000 0.00000 -0.07865 0.00000
|
|
72 7PZ 0.09188 0.00000 0.00000 0.67987 0.00000
|
|
73 8D 0 0.11353 0.00000 0.00000 0.07605 0.00000
|
|
74 8D+1 0.00000 -0.06882 0.02600 0.00000 0.06547
|
|
75 8D-1 -0.06246 0.00000 0.00000 -0.09216 0.00000
|
|
76 8D+2 0.00429 0.00000 0.00000 0.01005 0.00000
|
|
77 8D-2 0.00000 0.06946 0.12280 0.00000 -0.10230
|
|
78 9D 0 0.23263 0.00000 0.00000 0.26687 0.00000
|
|
79 9D+1 0.00000 -0.28665 0.03705 0.00000 0.17502
|
|
80 9D-1 -0.08747 0.00000 0.00000 -0.36038 0.00000
|
|
81 9D+2 0.09503 0.00000 0.00000 0.03343 0.00000
|
|
82 9D-2 0.00000 0.37627 0.23280 0.00000 -0.30112
|
|
83 10F 0 0.07144 0.00000 0.00000 -0.09274 0.00000
|
|
84 10F+1 0.00000 -0.17264 0.28632 0.00000 0.01723
|
|
85 10F-1 -0.48988 0.00000 0.00000 -0.51517 0.00000
|
|
86 10F+2 -0.23046 0.00000 0.00000 -0.28413 0.00000
|
|
87 10F-2 0.00000 0.48949 -0.06249 0.00000 -0.35941
|
|
88 10F+3 0.00000 0.31468 0.49700 0.00000 -0.30076
|
|
89 10F-3 0.09010 0.00000 0.00000 -0.06504 0.00000
|
|
90 3 H 1S -0.10280 0.00000 0.10581 -0.06109 0.17285
|
|
91 2S 0.18534 0.00000 -0.14822 0.08557 -0.28528
|
|
92 3S -1.08688 0.00000 0.62443 -0.36052 1.60309
|
|
93 4S -0.17148 0.00000 0.06227 -0.03595 0.15126
|
|
94 5PX 0.13228 0.19194 0.06382 -0.20770 0.27307
|
|
95 5PY -0.07637 0.33245 -0.20770 -0.17601 0.06552
|
|
96 5PZ 0.26649 0.00000 0.31601 -0.18245 0.23777
|
|
97 6PX -0.04777 -0.06690 -0.08633 0.16933 -0.23616
|
|
98 6PY 0.02758 -0.11588 0.16933 0.10920 0.00743
|
|
99 6PZ -0.18997 0.00000 -0.10057 0.05806 -0.02572
|
|
100 7PX 0.45914 0.26494 -0.14186 -0.10948 -0.12167
|
|
101 7PY -0.26508 0.45890 -0.10948 -0.26828 0.35276
|
|
102 7PZ 0.09188 0.00000 0.58879 -0.33994 0.65982
|
|
103 8D 0 0.11353 0.00000 0.06586 -0.03803 0.05738
|
|
104 8D+1 -0.05409 0.03441 -0.06262 0.05117 0.00238
|
|
105 8D-1 0.03123 0.05960 0.05117 -0.00354 0.03642
|
|
106 8D+2 -0.00214 -0.06015 0.04882 0.09461 -0.06743
|
|
107 8D-2 0.00371 -0.03473 0.03824 0.04882 0.01450
|
|
108 9D 0 0.23263 0.00000 0.23112 -0.13344 0.27033
|
|
109 9D+1 -0.07575 0.14332 -0.26102 0.17209 -0.13693
|
|
110 9D-1 0.04373 0.24824 0.17209 -0.06231 0.18010
|
|
111 9D+2 -0.04751 -0.32586 0.08633 0.18296 -0.18301
|
|
112 9D-2 0.08230 -0.18814 0.08327 0.08633 0.01585
|
|
113 10F 0 0.07144 0.00000 -0.08031 0.04637 0.25293
|
|
114 10F+1 -0.42425 0.08632 -0.31479 0.34705 -0.24028
|
|
115 10F-1 0.24494 0.14951 0.34705 0.08595 0.14867
|
|
116 10F+2 0.11523 -0.42391 0.09597 -0.11790 -0.23932
|
|
117 10F-2 -0.19958 -0.24474 -0.22872 0.09597 0.05510
|
|
118 10F+3 0.00000 0.31468 -0.24850 -0.43042 0.15038
|
|
119 10F-3 0.09010 0.00000 -0.05632 0.03252 -0.31638
|
|
120 4 H 1S -0.10280 0.00000 -0.10581 -0.06109 -0.17285
|
|
121 2S 0.18534 0.00000 0.14822 0.08557 0.28528
|
|
122 3S -1.08688 0.00000 -0.62443 -0.36052 -1.60309
|
|
123 4S -0.17148 0.00000 -0.06227 -0.03595 -0.15126
|
|
124 5PX -0.13228 0.19194 0.06382 0.20770 0.27307
|
|
125 5PY -0.07637 -0.33245 0.20770 -0.17601 -0.06552
|
|
126 5PZ 0.26649 0.00000 -0.31601 -0.18245 -0.23777
|
|
127 6PX 0.04777 -0.06690 -0.08633 -0.16933 -0.23616
|
|
128 6PY 0.02758 0.11588 -0.16933 0.10920 -0.00743
|
|
129 6PZ -0.18997 0.00000 0.10057 0.05806 0.02572
|
|
130 7PX -0.45914 0.26494 -0.14186 0.10948 -0.12167
|
|
131 7PY -0.26508 -0.45890 0.10948 -0.26828 -0.35276
|
|
132 7PZ 0.09188 0.00000 -0.58879 -0.33994 -0.65982
|
|
133 8D 0 0.11353 0.00000 -0.06586 -0.03803 -0.05738
|
|
134 8D+1 0.05409 0.03441 -0.06262 -0.05117 0.00238
|
|
135 8D-1 0.03123 -0.05960 -0.05117 -0.00354 -0.03642
|
|
136 8D+2 -0.00214 0.06015 -0.04882 0.09461 0.06743
|
|
137 8D-2 -0.00371 -0.03473 0.03824 -0.04882 0.01450
|
|
138 9D 0 0.23263 0.00000 -0.23112 -0.13344 -0.27033
|
|
139 9D+1 0.07575 0.14332 -0.26102 -0.17209 -0.13693
|
|
140 9D-1 0.04373 -0.24824 -0.17209 -0.06231 -0.18010
|
|
141 9D+2 -0.04751 0.32586 -0.08633 0.18296 0.18301
|
|
142 9D-2 -0.08230 -0.18814 0.08327 -0.08633 0.01585
|
|
143 10F 0 0.07144 0.00000 0.08031 0.04637 -0.25293
|
|
144 10F+1 0.42425 0.08632 -0.31479 -0.34705 -0.24028
|
|
145 10F-1 0.24494 -0.14951 -0.34705 0.08595 -0.14867
|
|
146 10F+2 0.11523 0.42391 -0.09597 -0.11790 0.23932
|
|
147 10F-2 0.19958 -0.24474 -0.22872 -0.09597 0.05510
|
|
148 10F+3 0.00000 0.31468 -0.24850 0.43042 0.15038
|
|
149 10F-3 0.09010 0.00000 0.05632 0.03252 0.31638
|
|
121 122 123 124 125
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.27005 7.94018 7.98246 7.98246 8.23145
|
|
1 1 P 1S 0.00000 -0.01268 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.06674 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.18384 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.84973 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 4.61458 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.70337 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.36908 0.09712
|
|
8 7PY 0.63488 0.00000 0.36908 0.00000 0.00000
|
|
9 7PZ 0.00000 0.40934 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.60098 0.16148
|
|
11 8PY 1.04487 0.00000 0.60098 0.00000 0.00000
|
|
12 8PZ 0.00000 0.63896 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.90536 -0.11864
|
|
14 9PY -1.29209 0.00000 -0.90536 0.00000 0.00000
|
|
15 9PZ 0.00000 -1.00255 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.57919 -0.35802
|
|
17 10PY -1.49897 0.00000 -0.57919 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.34122 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.18619 -0.01806
|
|
20 11PY -0.36777 0.00000 -0.18619 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.02549 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.24072 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.03551 0.28591
|
|
24 12D-1 0.52557 0.00000 0.03551 0.00000 0.00000
|
|
25 12D+2 0.31138 0.00000 0.24568 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.24568 -0.03133
|
|
27 13D 0 0.00000 -0.18713 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.71475 -0.11696
|
|
29 13D-1 0.62031 0.00000 0.71475 0.00000 0.00000
|
|
30 13D+2 0.27979 0.00000 0.53947 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.53947 0.13606
|
|
32 14D 0 0.00000 0.05441 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.21545 -0.01863
|
|
34 14D-1 -0.25005 0.00000 -0.21545 0.00000 0.00000
|
|
35 14D+2 -0.17638 0.00000 -0.17710 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.17710 -0.06716
|
|
37 15F 0 0.00000 0.37522 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.02083 -0.06787
|
|
39 15F-1 0.06300 0.00000 -0.02083 0.00000 0.00000
|
|
40 15F+2 -0.10335 0.00000 -0.33859 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 -0.33859 0.06453
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.47350 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.19071 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.09060 0.37741
|
|
46 16F-1 0.32579 0.00000 -0.09060 0.00000 0.00000
|
|
47 16F+2 0.31290 0.00000 -0.14691 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.14691 0.11247
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.21935 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.17432 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.10108 -0.23641
|
|
53 17G-1 -0.30631 0.00000 -0.10108 0.00000 0.00000
|
|
54 17G+2 -0.36931 0.00000 0.20837 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.20837 -0.29605
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.43287 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.32598 0.00000 -0.10508 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.10508 0.14324
|
|
60 2 H 1S 0.19959 0.59431 -0.78184 0.00000 0.00000
|
|
61 2S -0.32942 -0.99975 1.27484 0.00000 0.00000
|
|
62 3S 1.85109 -0.91000 0.23940 0.00000 0.00000
|
|
63 4S 0.17466 -0.29560 0.61795 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 -0.11788 -0.03653
|
|
65 5PY 0.23524 0.51530 -0.73154 0.00000 0.00000
|
|
66 5PZ 0.27456 -0.36513 0.57181 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.10629 0.08116
|
|
68 6PY -0.24045 -0.23099 0.43860 0.00000 0.00000
|
|
69 6PZ -0.02970 0.17066 -0.39653 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.21882 0.13178
|
|
71 7PY -0.32534 0.69789 -0.74889 0.00000 0.00000
|
|
72 7PZ 0.76189 -0.65804 0.51959 0.00000 0.00000
|
|
73 8D 0 0.06626 0.01567 0.08436 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00935 0.48439
|
|
75 8D-1 -0.01865 -0.15399 0.26117 0.00000 0.00000
|
|
76 8D+2 0.05343 -0.14918 0.19015 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.03658 0.39643
|
|
78 9D 0 0.31215 -0.03202 -0.07389 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 0.02196 -0.19864
|
|
80 9D-1 -0.24091 0.28441 -0.28553 0.00000 0.00000
|
|
81 9D+2 0.12151 0.20345 -0.23883 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.07799 -0.28939
|
|
83 10F 0 0.29206 -0.00395 -0.01876 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.07620 -0.02020
|
|
85 10F-1 -0.32611 0.00183 0.02825 0.00000 0.00000
|
|
86 10F+2 0.19327 0.06436 0.02283 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.03005 -0.07935
|
|
88 10F+3 0.00000 0.00000 0.00000 0.01718 -0.01083
|
|
89 10F-3 -0.36533 -0.02427 0.00706 0.00000 0.00000
|
|
90 3 H 1S -0.09979 0.59431 0.39092 -0.67710 0.00412
|
|
91 2S 0.16471 -0.99975 -0.63742 1.10404 -0.02472
|
|
92 3S -0.92555 -0.91000 -0.11970 0.20733 0.20800
|
|
93 4S -0.08733 -0.29560 -0.30897 0.53516 0.03157
|
|
94 5PX 0.06552 0.44626 0.26572 -0.57813 -0.42668
|
|
95 5PY 0.34873 -0.25765 -0.27130 0.26572 0.22526
|
|
96 5PZ -0.13728 -0.36513 -0.28591 0.49521 -0.68886
|
|
97 6PX 0.00743 -0.20004 -0.14390 0.35552 0.50864
|
|
98 6PY -0.22758 0.11549 0.18936 -0.14390 -0.24680
|
|
99 6PZ 0.01485 0.17066 0.19826 -0.34340 0.78356
|
|
100 7PX 0.35276 0.60439 0.22953 -0.61637 -0.12821
|
|
101 7PY 0.28565 -0.34894 -0.35134 0.22953 0.15010
|
|
102 7PZ -0.38095 -0.65804 -0.25980 0.44998 -0.19358
|
|
103 8D 0 -0.03313 0.01567 -0.04218 0.07306 0.09912
|
|
104 8D+1 0.03642 -0.13336 -0.10904 0.19821 0.03664
|
|
105 8D-1 0.04444 0.07700 0.07230 -0.10904 0.25851
|
|
106 8D+2 -0.06337 0.07459 0.02011 -0.09818 0.08260
|
|
107 8D-2 -0.06743 -0.12919 -0.09818 0.13347 0.25335
|
|
108 9D 0 -0.15608 -0.03202 0.03695 -0.06399 0.14896
|
|
109 9D+1 0.18010 0.24631 0.13314 -0.20866 -0.06726
|
|
110 9D-1 0.07103 -0.14221 -0.05491 0.13314 -0.07585
|
|
111 9D+2 -0.19546 -0.10172 -0.00122 0.13719 -0.15425
|
|
112 9D-2 -0.18301 0.17619 0.13719 -0.15962 -0.02222
|
|
113 10F 0 -0.14603 -0.00395 0.00938 -0.01625 0.09385
|
|
114 10F+1 0.14867 0.00159 0.02076 0.04024 -0.18985
|
|
115 10F-1 -0.06861 -0.00092 0.06421 0.02076 0.09795
|
|
116 10F+2 -0.22124 -0.03218 -0.01683 -0.02290 -0.04538
|
|
117 10F-2 -0.23932 0.05574 -0.02290 0.00961 -0.00075
|
|
118 10F+3 0.26047 0.00000 -0.01488 -0.00859 0.00542
|
|
119 10F-3 0.18266 -0.02427 -0.00353 0.00612 -0.12907
|
|
120 4 H 1S -0.09979 0.59431 0.39092 0.67710 -0.00412
|
|
121 2S 0.16471 -0.99975 -0.63742 -1.10404 0.02472
|
|
122 3S -0.92555 -0.91000 -0.11970 -0.20733 -0.20800
|
|
123 4S -0.08733 -0.29560 -0.30897 -0.53516 -0.03157
|
|
124 5PX -0.06552 -0.44626 -0.26572 -0.57813 -0.42668
|
|
125 5PY 0.34873 -0.25765 -0.27130 -0.26572 -0.22526
|
|
126 5PZ -0.13728 -0.36513 -0.28591 -0.49521 0.68886
|
|
127 6PX -0.00743 0.20004 0.14390 0.35552 0.50864
|
|
128 6PY -0.22758 0.11549 0.18936 0.14390 0.24680
|
|
129 6PZ 0.01485 0.17066 0.19826 0.34340 -0.78356
|
|
130 7PX -0.35276 -0.60439 -0.22953 -0.61637 -0.12821
|
|
131 7PY 0.28565 -0.34894 -0.35134 -0.22953 -0.15010
|
|
132 7PZ -0.38095 -0.65804 -0.25980 -0.44998 0.19358
|
|
133 8D 0 -0.03313 0.01567 -0.04218 -0.07306 -0.09912
|
|
134 8D+1 -0.03642 0.13336 0.10904 0.19821 0.03664
|
|
135 8D-1 0.04444 0.07700 0.07230 0.10904 -0.25851
|
|
136 8D+2 -0.06337 0.07459 0.02011 0.09818 -0.08260
|
|
137 8D-2 0.06743 0.12919 0.09818 0.13347 0.25335
|
|
138 9D 0 -0.15608 -0.03202 0.03695 0.06399 -0.14896
|
|
139 9D+1 -0.18010 -0.24631 -0.13314 -0.20866 -0.06726
|
|
140 9D-1 0.07103 -0.14221 -0.05491 -0.13314 0.07585
|
|
141 9D+2 -0.19546 -0.10172 -0.00122 -0.13719 0.15425
|
|
142 9D-2 0.18301 -0.17619 -0.13719 -0.15962 -0.02222
|
|
143 10F 0 -0.14603 -0.00395 0.00938 0.01625 -0.09385
|
|
144 10F+1 -0.14867 -0.00159 -0.02076 0.04024 -0.18985
|
|
145 10F-1 -0.06861 -0.00092 0.06421 -0.02076 -0.09795
|
|
146 10F+2 -0.22124 -0.03218 -0.01683 0.02290 0.04538
|
|
147 10F-2 0.23932 -0.05574 0.02290 0.00961 -0.00075
|
|
148 10F+3 -0.26047 0.00000 0.01488 -0.00859 0.00542
|
|
149 10F-3 0.18266 -0.02427 -0.00353 -0.00612 0.12907
|
|
126 127 128 129 130
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 8.23145 8.24509 8.30148 8.30148 8.32703
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00418
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07141
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.06423
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.49929
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.40718
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.06801
|
|
7 7PX 0.00000 0.00000 -0.03323 0.00000 0.00000
|
|
8 7PY 0.09712 0.00000 0.00000 -0.03323 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12079
|
|
10 8PX 0.00000 0.00000 -0.05362 0.00000 0.00000
|
|
11 8PY 0.16148 0.00000 0.00000 -0.05362 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.20774
|
|
13 9PX 0.00000 0.00000 0.05263 0.00000 0.00000
|
|
14 9PY -0.11864 0.00000 0.00000 0.05263 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.26022
|
|
16 10PX 0.00000 0.00000 -0.02092 0.00000 0.00000
|
|
17 10PY -0.35802 0.00000 0.00000 -0.02092 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.16858
|
|
19 11PX 0.00000 0.00000 -0.02480 0.00000 0.00000
|
|
20 11PY -0.01806 0.00000 0.00000 -0.02480 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.32812
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.40059
|
|
23 12D+1 0.00000 0.00000 -0.04775 0.00000 0.00000
|
|
24 12D-1 0.28591 0.00000 0.00000 -0.04775 0.00000
|
|
25 12D+2 -0.03133 0.00000 0.00000 0.12649 0.00000
|
|
26 12D-2 0.00000 0.00000 0.12649 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.40914
|
|
28 13D+1 0.00000 0.00000 0.05224 0.00000 0.00000
|
|
29 13D-1 -0.11696 0.00000 0.00000 0.05224 0.00000
|
|
30 13D+2 0.13606 0.00000 0.00000 0.00138 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00138 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.11811
|
|
33 14D+1 0.00000 0.00000 0.00662 0.00000 0.00000
|
|
34 14D-1 -0.01863 0.00000 0.00000 0.00662 0.00000
|
|
35 14D+2 -0.06716 0.00000 0.00000 -0.01535 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.01535 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.15461
|
|
38 15F+1 0.00000 0.00000 -0.01782 0.00000 0.00000
|
|
39 15F-1 -0.06787 0.00000 0.00000 -0.01782 0.00000
|
|
40 15F+2 0.06453 0.00000 0.00000 -0.08825 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.08825 0.00000 0.00000
|
|
42 15F+3 0.00000 0.13947 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.03146
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.16029
|
|
45 16F+1 0.00000 0.00000 -0.10240 0.00000 0.00000
|
|
46 16F-1 0.37741 0.00000 0.00000 -0.10240 0.00000
|
|
47 16F+2 0.11247 0.00000 0.00000 -0.01548 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.01548 0.00000 0.00000
|
|
49 16F+3 0.00000 0.49020 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.23036
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.03392
|
|
52 17G+1 0.00000 0.00000 0.12778 0.00000 0.00000
|
|
53 17G-1 -0.23641 0.00000 0.00000 0.12778 0.00000
|
|
54 17G+2 -0.29605 0.00000 0.00000 0.09042 0.00000
|
|
55 17G-2 0.00000 0.00000 0.09042 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.55545 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.14231
|
|
58 17G+4 -0.14324 0.00000 0.00000 -0.02447 0.00000
|
|
59 17G-4 0.00000 0.00000 0.02447 0.00000 0.00000
|
|
60 2 H 1S 0.00475 0.00000 0.00000 -0.04200 0.02956
|
|
61 2S -0.02855 0.00000 0.00000 0.09372 -0.06061
|
|
62 3S 0.24017 0.00000 0.00000 0.01525 -0.73908
|
|
63 4S 0.03646 0.00000 0.00000 0.03776 -0.20375
|
|
64 5PX 0.00000 -0.77593 0.15268 0.00000 0.00000
|
|
65 5PY -0.55674 0.00000 0.00000 0.05814 0.46999
|
|
66 5PZ -0.79542 0.00000 0.00000 0.17477 0.67139
|
|
67 6PX 0.00000 0.92654 -0.16929 0.00000 0.00000
|
|
68 6PY 0.65113 0.00000 0.00000 -0.10190 -0.44373
|
|
69 6PZ 0.90478 0.00000 0.00000 -0.20554 -0.80803
|
|
70 7PX 0.00000 -0.14203 -0.01015 0.00000 0.00000
|
|
71 7PY -0.21487 0.00000 0.00000 -0.00063 0.55210
|
|
72 7PZ -0.22352 0.00000 0.00000 0.06045 0.23834
|
|
73 8D 0 0.11445 0.00000 0.00000 -0.55552 -0.39169
|
|
74 8D+1 0.00000 0.37780 -0.11541 0.00000 0.00000
|
|
75 8D-1 -0.11261 0.00000 0.00000 -0.44180 0.02252
|
|
76 8D+2 0.20566 0.00000 0.00000 0.68472 -0.01063
|
|
77 8D-2 0.00000 0.08600 0.09358 0.00000 0.00000
|
|
78 9D 0 0.17200 0.00000 0.00000 0.23882 0.14142
|
|
79 9D+1 0.00000 -0.00461 0.05036 0.00000 0.00000
|
|
80 9D-1 -0.02347 0.00000 0.00000 0.27335 0.10774
|
|
81 9D+2 0.06684 0.00000 0.00000 -0.43144 0.01767
|
|
82 9D-2 0.00000 -0.28249 -0.02209 0.00000 0.00000
|
|
83 10F 0 0.10837 0.00000 0.00000 0.02669 0.03052
|
|
84 10F+1 0.00000 0.05941 0.02031 0.00000 0.00000
|
|
85 10F-1 -0.24640 0.00000 0.00000 0.06745 0.12542
|
|
86 10F+2 0.02545 0.00000 0.00000 -0.00105 0.06089
|
|
87 10F-2 0.00000 -0.21962 0.00330 0.00000 0.00000
|
|
88 10F+3 0.00000 -0.16784 -0.00675 0.00000 0.00000
|
|
89 10F-3 -0.14903 0.00000 0.00000 0.11180 0.00810
|
|
90 3 H 1S -0.00238 0.00000 -0.03637 0.02100 0.02956
|
|
91 2S 0.01427 0.00000 0.08117 -0.04686 -0.06061
|
|
92 3S -0.12009 0.00000 0.01320 -0.00762 -0.73908
|
|
93 4S -0.01823 0.00000 0.03270 -0.01888 -0.20375
|
|
94 5PX 0.22526 0.38797 0.08177 0.04094 0.40702
|
|
95 5PY -0.16658 0.67198 0.04094 0.12904 -0.23500
|
|
96 5PZ 0.39771 0.00000 0.15135 -0.08738 0.67139
|
|
97 6PX -0.24680 -0.46327 -0.11875 -0.02918 -0.38428
|
|
98 6PY 0.22365 -0.80241 -0.02918 -0.15244 0.22187
|
|
99 6PZ -0.45239 0.00000 -0.17800 0.10277 -0.80803
|
|
100 7PX 0.15010 0.07101 -0.00301 -0.00412 0.47814
|
|
101 7PY 0.04511 0.12300 -0.00412 -0.00777 -0.27605
|
|
102 7PZ 0.11176 0.00000 0.05235 -0.03022 0.23834
|
|
103 8D 0 -0.05723 0.00000 -0.48110 0.27776 -0.39169
|
|
104 8D+1 0.25851 -0.18890 -0.36020 0.14133 0.01950
|
|
105 8D-1 0.33514 -0.32719 0.14133 -0.19701 -0.01126
|
|
106 8D+2 0.34874 -0.07448 -0.25597 0.24136 0.00532
|
|
107 8D-2 0.08260 -0.04300 0.53693 -0.25597 -0.00921
|
|
108 9D 0 -0.08600 0.00000 0.20682 -0.11941 0.14142
|
|
109 9D+1 -0.07585 0.00230 0.21760 -0.09655 0.09331
|
|
110 9D-1 -0.15485 0.00399 -0.09655 0.10611 -0.05387
|
|
111 9D+2 -0.20033 0.24464 0.17725 -0.12443 -0.00883
|
|
112 9D-2 -0.15425 0.14124 -0.32910 0.17725 0.01530
|
|
113 10F 0 -0.05419 0.00000 0.02312 -0.01335 0.03052
|
|
114 10F+1 0.09795 -0.02970 0.05566 -0.02041 0.10862
|
|
115 10F-1 -0.07675 -0.05145 -0.02041 0.03209 -0.06271
|
|
116 10F+2 -0.05315 0.19020 0.00188 0.00221 -0.03044
|
|
117 10F-2 -0.04538 0.10981 0.00004 0.00188 0.05273
|
|
118 10F+3 0.00938 -0.16784 0.00337 0.00584 0.00000
|
|
119 10F-3 0.07452 0.00000 0.09682 -0.05590 0.00810
|
|
120 4 H 1S -0.00238 0.00000 0.03637 0.02100 0.02956
|
|
121 2S 0.01427 0.00000 -0.08117 -0.04686 -0.06061
|
|
122 3S -0.12009 0.00000 -0.01320 -0.00762 -0.73908
|
|
123 4S -0.01823 0.00000 -0.03270 -0.01888 -0.20375
|
|
124 5PX -0.22526 0.38797 0.08177 -0.04094 -0.40702
|
|
125 5PY -0.16658 -0.67198 -0.04094 0.12904 -0.23500
|
|
126 5PZ 0.39771 0.00000 -0.15135 -0.08738 0.67139
|
|
127 6PX 0.24680 -0.46327 -0.11875 0.02918 0.38428
|
|
128 6PY 0.22365 0.80241 0.02918 -0.15244 0.22187
|
|
129 6PZ -0.45239 0.00000 0.17800 0.10277 -0.80803
|
|
130 7PX -0.15010 0.07101 -0.00301 0.00412 -0.47814
|
|
131 7PY 0.04511 -0.12300 0.00412 -0.00777 -0.27605
|
|
132 7PZ 0.11176 0.00000 -0.05235 -0.03022 0.23834
|
|
133 8D 0 -0.05723 0.00000 0.48110 0.27776 -0.39169
|
|
134 8D+1 -0.25851 -0.18890 -0.36020 -0.14133 -0.01950
|
|
135 8D-1 0.33514 0.32719 -0.14133 -0.19701 -0.01126
|
|
136 8D+2 0.34874 0.07448 0.25597 0.24136 0.00532
|
|
137 8D-2 -0.08260 -0.04300 0.53693 0.25597 0.00921
|
|
138 9D 0 -0.08600 0.00000 -0.20682 -0.11941 0.14142
|
|
139 9D+1 0.07585 0.00230 0.21760 0.09655 -0.09331
|
|
140 9D-1 -0.15485 -0.00399 0.09655 0.10611 -0.05387
|
|
141 9D+2 -0.20033 -0.24464 -0.17725 -0.12443 -0.00883
|
|
142 9D-2 0.15425 0.14124 -0.32910 -0.17725 -0.01530
|
|
143 10F 0 -0.05419 0.00000 -0.02312 -0.01335 0.03052
|
|
144 10F+1 -0.09795 -0.02970 0.05566 0.02041 -0.10862
|
|
145 10F-1 -0.07675 0.05145 0.02041 0.03209 -0.06271
|
|
146 10F+2 -0.05315 -0.19020 -0.00188 0.00221 -0.03044
|
|
147 10F-2 0.04538 0.10981 0.00004 -0.00188 -0.05273
|
|
148 10F+3 -0.00938 -0.16784 0.00337 -0.00584 0.00000
|
|
149 10F-3 0.07452 0.00000 -0.09682 -0.05590 0.00810
|
|
131 132 133 134 135
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 8.35188 8.35188 8.55347 8.56081 8.56210
|
|
1 1 P 1S 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.07384 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.08566 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.52370 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.31718 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.75040 0.00000 0.00000
|
|
7 7PX 0.00000 0.18805 0.00000 0.00000 0.28751
|
|
8 7PY 0.18805 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.09002 0.00000 0.00000
|
|
10 8PX 0.00000 0.30548 0.00000 0.00000 0.42542
|
|
11 8PY 0.30548 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.14626 0.00000 0.00000
|
|
13 9PX 0.00000 -0.41713 0.00000 0.00000 -0.82348
|
|
14 9PY -0.41713 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.22042 0.00000 0.00000
|
|
16 10PX 0.00000 1.07198 0.00000 0.00000 1.21213
|
|
17 10PY 1.07198 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.78423 0.00000 0.00000
|
|
19 11PX 0.00000 0.31130 0.00000 0.00000 0.30534
|
|
20 11PY 0.31130 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.22507 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.31060 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.67399 0.00000 0.00000 -0.76614
|
|
24 12D-1 -0.67399 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.02426 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.02426 0.00000 0.00000 -0.48978
|
|
27 13D 0 0.00000 0.00000 -0.36244 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.04017 0.00000 0.00000 -0.27343
|
|
29 13D-1 -0.04017 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.48402 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.48402 0.00000 0.00000 -0.14818
|
|
32 14D 0 0.00000 0.00000 0.04867 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.06594 0.00000 0.00000 0.11779
|
|
34 14D-1 -0.06594 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.08312 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.08312 0.00000 0.00000 0.02334
|
|
37 15F 0 0.00000 0.00000 -0.20371 0.00000 0.00000
|
|
38 15F+1 0.00000 0.19897 0.00000 0.00000 0.53995
|
|
39 15F-1 0.19897 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.19606 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.19606 0.00000 0.00000 0.31631
|
|
42 15F+3 0.00000 0.00000 0.00000 0.58921 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.36407 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.14768 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00728 0.00000 0.00000 0.19229
|
|
46 16F-1 0.00728 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.33226 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.33226 0.00000 0.00000 0.03066
|
|
49 16F+3 0.00000 0.00000 0.00000 0.40412 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.21223 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.21293 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.02367 0.00000 0.00000 -0.35274
|
|
53 17G-1 -0.02367 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.29037 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.29037 0.00000 0.00000 -0.14223
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.56297 0.00000
|
|
57 17G-3 0.00000 0.00000 0.20676 0.00000 0.00000
|
|
58 17G+4 -0.17292 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.17292 0.00000 0.00000 0.25529
|
|
60 2 H 1S 0.06320 0.00000 0.00977 0.00000 0.00000
|
|
61 2S -0.14096 0.00000 -0.01579 0.00000 0.00000
|
|
62 3S -1.00593 0.00000 -0.64106 0.00000 0.00000
|
|
63 4S -0.25619 0.00000 -0.12977 0.00000 0.00000
|
|
64 5PX 0.00000 -1.20113 0.00000 -0.49982 -0.13276
|
|
65 5PY 0.05455 0.00000 0.16060 0.00000 0.00000
|
|
66 5PZ -0.06739 0.00000 0.32655 0.00000 0.00000
|
|
67 6PX 0.00000 1.39313 0.00000 0.69086 0.20258
|
|
68 6PY 0.07287 0.00000 -0.14640 0.00000 0.00000
|
|
69 6PZ 0.05327 0.00000 -0.45093 0.00000 0.00000
|
|
70 7PX 0.00000 -0.62343 0.00000 0.11791 -0.02729
|
|
71 7PY 0.43896 0.00000 0.32961 0.00000 0.00000
|
|
72 7PZ -0.11647 0.00000 0.03103 0.00000 0.00000
|
|
73 8D 0 -0.20645 0.00000 0.45625 0.00000 0.00000
|
|
74 8D+1 0.00000 0.20548 0.00000 -0.57650 -0.79780
|
|
75 8D-1 -0.07458 0.00000 0.31474 0.00000 0.00000
|
|
76 8D+2 0.02886 0.00000 -0.39124 0.00000 0.00000
|
|
77 8D-2 0.00000 -0.36039 0.00000 -0.23913 -0.21755
|
|
78 9D 0 0.22078 0.00000 -0.43662 0.00000 0.00000
|
|
79 9D+1 0.00000 -0.01050 0.00000 0.58935 0.66411
|
|
80 9D-1 0.10153 0.00000 -0.11927 0.00000 0.00000
|
|
81 9D+2 0.09468 0.00000 0.29300 0.00000 0.00000
|
|
82 9D-2 0.00000 -0.02016 0.00000 -0.11549 0.09365
|
|
83 10F 0 0.11927 0.00000 -0.11611 0.00000 0.00000
|
|
84 10F+1 0.00000 -0.04156 0.00000 0.11876 0.12043
|
|
85 10F-1 -0.01169 0.00000 0.15790 0.00000 0.00000
|
|
86 10F+2 0.04747 0.00000 0.02132 0.00000 0.00000
|
|
87 10F-2 0.00000 -0.13079 0.00000 -0.23210 -0.22268
|
|
88 10F+3 0.00000 -0.21642 0.00000 -0.10012 0.04918
|
|
89 10F-3 -0.09761 0.00000 -0.08718 0.00000 0.00000
|
|
90 3 H 1S -0.03160 0.05473 0.00977 0.00000 0.03021
|
|
91 2S 0.07048 -0.12207 -0.01579 0.00000 -0.04269
|
|
92 3S 0.50296 -0.87116 -0.64106 0.00000 -1.12266
|
|
93 4S 0.12810 -0.22187 -0.12977 0.00000 -0.19195
|
|
94 5PX -0.54372 -0.25937 0.13908 0.24991 -0.37252
|
|
95 5PY -0.88721 -0.54372 -0.08030 0.43286 0.13843
|
|
96 5PZ 0.03369 -0.05836 0.32655 0.00000 -0.49593
|
|
97 6PX 0.57169 0.40293 -0.12679 -0.34543 0.49453
|
|
98 6PY 1.06306 0.57169 0.07320 -0.59830 -0.16855
|
|
99 6PZ -0.02663 0.04613 -0.45093 0.00000 0.66743
|
|
100 7PX -0.46003 0.17336 0.28545 -0.05896 0.15781
|
|
101 7PY -0.35784 -0.46003 -0.16481 -0.10211 -0.10686
|
|
102 7PZ 0.05823 -0.10086 0.03103 0.00000 -0.20780
|
|
103 8D 0 0.10322 -0.17879 0.45625 0.00000 0.14821
|
|
104 8D+1 0.12127 -0.00456 0.27257 0.28825 -0.34421
|
|
105 8D-1 0.13547 0.12127 -0.15737 0.49926 -0.26188
|
|
106 8D+2 -0.26308 -0.16855 0.19562 0.20709 -0.10932
|
|
107 8D-2 -0.16855 -0.06845 -0.33883 0.11956 -0.02820
|
|
108 9D 0 -0.11039 0.19120 -0.43662 0.00000 0.12022
|
|
109 9D+1 -0.04851 0.07352 -0.10329 -0.29467 0.12534
|
|
110 9D-1 0.01750 -0.04851 0.05964 -0.51039 0.31106
|
|
111 9D+2 0.00855 -0.04973 -0.14650 0.10001 -0.00748
|
|
112 9D-2 -0.04973 0.06597 0.25375 0.05774 0.10661
|
|
113 10F 0 -0.05964 0.10329 -0.11611 0.00000 0.03477
|
|
114 10F+1 -0.01293 -0.01915 0.13674 -0.05938 -0.09398
|
|
115 10F-1 -0.03409 -0.01293 -0.07895 -0.10285 0.12379
|
|
116 10F+2 -0.08622 -0.07719 -0.01066 0.20100 -0.08244
|
|
117 10F-2 -0.07719 0.00290 0.01846 0.11605 -0.07989
|
|
118 10F+3 0.18742 0.10821 0.00000 -0.10012 -0.02459
|
|
119 10F-3 0.04881 -0.08453 -0.08718 0.00000 -0.08888
|
|
120 4 H 1S -0.03160 -0.05473 0.00977 0.00000 -0.03021
|
|
121 2S 0.07048 0.12207 -0.01579 0.00000 0.04269
|
|
122 3S 0.50296 0.87116 -0.64106 0.00000 1.12266
|
|
123 4S 0.12810 0.22187 -0.12977 0.00000 0.19195
|
|
124 5PX 0.54372 -0.25937 -0.13908 0.24991 -0.37252
|
|
125 5PY -0.88721 0.54372 -0.08030 -0.43286 -0.13843
|
|
126 5PZ 0.03369 0.05836 0.32655 0.00000 0.49593
|
|
127 6PX -0.57169 0.40293 0.12679 -0.34543 0.49453
|
|
128 6PY 1.06306 -0.57169 0.07320 0.59830 0.16855
|
|
129 6PZ -0.02663 -0.04613 -0.45093 0.00000 -0.66743
|
|
130 7PX 0.46003 0.17336 -0.28545 -0.05896 0.15781
|
|
131 7PY -0.35784 0.46003 -0.16481 0.10211 0.10686
|
|
132 7PZ 0.05823 0.10086 0.03103 0.00000 0.20780
|
|
133 8D 0 0.10322 0.17879 0.45625 0.00000 -0.14821
|
|
134 8D+1 -0.12127 -0.00456 -0.27257 0.28825 -0.34421
|
|
135 8D-1 0.13547 -0.12127 -0.15737 -0.49926 0.26188
|
|
136 8D+2 -0.26308 0.16855 0.19562 -0.20709 0.10932
|
|
137 8D-2 0.16855 -0.06845 0.33883 0.11956 -0.02820
|
|
138 9D 0 -0.11039 -0.19120 -0.43662 0.00000 -0.12022
|
|
139 9D+1 0.04851 0.07352 0.10329 -0.29467 0.12534
|
|
140 9D-1 0.01750 0.04851 0.05964 0.51039 -0.31106
|
|
141 9D+2 0.00855 0.04973 -0.14650 -0.10001 0.00748
|
|
142 9D-2 0.04973 0.06597 -0.25375 0.05774 0.10661
|
|
143 10F 0 -0.05964 -0.10329 -0.11611 0.00000 -0.03477
|
|
144 10F+1 0.01293 -0.01915 -0.13674 -0.05938 -0.09398
|
|
145 10F-1 -0.03409 0.01293 -0.07895 0.10285 -0.12379
|
|
146 10F+2 -0.08622 0.07719 -0.01066 -0.20100 0.08244
|
|
147 10F-2 0.07719 0.00290 -0.01846 0.11605 -0.07989
|
|
148 10F+3 -0.18742 0.10821 0.00000 -0.10012 -0.02459
|
|
149 10F-3 0.04881 0.08453 -0.08718 0.00000 0.08888
|
|
136 137 138 139 140
|
|
(E)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 8.56210 8.89413 8.89413 8.90216 9.02889
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01854
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.22283
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.26167
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.37437
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.54738
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.34171
|
|
7 7PX 0.00000 0.10144 0.00000 0.00000 0.00000
|
|
8 7PY -0.28751 0.00000 0.10144 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02712
|
|
10 8PX 0.00000 0.13772 0.00000 0.00000 0.00000
|
|
11 8PY -0.42542 0.00000 0.13772 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05857
|
|
13 9PX 0.00000 -0.26395 0.00000 0.00000 0.00000
|
|
14 9PY 0.82348 0.00000 -0.26395 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13475
|
|
16 10PX 0.00000 -0.39396 0.00000 0.00000 0.00000
|
|
17 10PY -1.21213 0.00000 -0.39396 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.18145
|
|
19 11PX 0.00000 0.03577 0.00000 0.00000 0.00000
|
|
20 11PY -0.30534 0.00000 0.03577 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00638
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.65050
|
|
23 12D+1 0.00000 -0.12914 0.00000 0.00000 0.00000
|
|
24 12D-1 0.76614 0.00000 -0.12914 0.00000 0.00000
|
|
25 12D+2 0.48978 0.00000 -0.02996 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.02996 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -1.48357
|
|
28 13D+1 0.00000 -0.29458 0.00000 0.00000 0.00000
|
|
29 13D-1 0.27343 0.00000 -0.29458 0.00000 0.00000
|
|
30 13D+2 0.14818 0.00000 -0.13314 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.13314 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.26883
|
|
33 14D+1 0.00000 0.04979 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.11779 0.00000 0.04979 0.00000 0.00000
|
|
35 14D+2 -0.02334 0.00000 0.02083 0.00000 0.00000
|
|
36 14D-2 0.00000 0.02083 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.66574
|
|
38 15F+1 0.00000 0.46243 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.53995 0.00000 0.46243 0.00000 0.00000
|
|
40 15F+2 -0.31631 0.00000 0.28085 0.00000 0.00000
|
|
41 15F-2 0.00000 0.28085 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.40631 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.66066
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.33091
|
|
45 16F+1 0.00000 0.32470 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.19229 0.00000 0.32470 0.00000 0.00000
|
|
47 16F+2 -0.03066 0.00000 0.25265 0.00000 0.00000
|
|
48 16F-2 0.00000 0.25265 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.29471 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.43838
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.10367
|
|
52 17G+1 0.00000 -0.22268 0.00000 0.00000 0.00000
|
|
53 17G-1 0.35274 0.00000 -0.22268 0.00000 0.00000
|
|
54 17G+2 0.14223 0.00000 -0.30623 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.30623 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.26530 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.29747
|
|
58 17G+4 0.25529 0.00000 -0.17404 0.00000 0.00000
|
|
59 17G-4 0.00000 0.17404 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.03488 0.00000 0.09514 0.00000 0.16458
|
|
61 2S 0.04929 0.00000 -0.24727 0.00000 -0.37226
|
|
62 3S 1.29633 0.00000 -0.14768 0.00000 -1.05917
|
|
63 4S 0.22165 0.00000 -0.01356 0.00000 -0.03629
|
|
64 5PX 0.00000 -0.09221 0.00000 -0.01252 0.00000
|
|
65 5PY 0.45244 0.00000 -0.16286 0.00000 0.05713
|
|
66 5PZ 0.57266 0.00000 -0.09946 0.00000 0.36742
|
|
67 6PX 0.00000 0.11387 0.00000 -0.01129 0.00000
|
|
68 6PY -0.59184 0.00000 0.29353 0.00000 0.10023
|
|
69 6PZ -0.77068 0.00000 0.07007 0.00000 -0.57056
|
|
70 7PX 0.00000 0.31755 0.00000 0.50015 0.00000
|
|
71 7PY -0.21951 0.00000 0.35569 0.00000 0.03647
|
|
72 7PZ 0.23995 0.00000 0.55927 0.00000 -0.84850
|
|
73 8D 0 -0.17114 0.00000 -0.72883 0.00000 0.43048
|
|
74 8D+1 0.00000 -0.25656 0.00000 -0.26888 0.00000
|
|
75 8D-1 0.19302 0.00000 0.50492 0.00000 -0.37956
|
|
76 8D+2 -0.03492 0.00000 -0.30747 0.00000 0.41936
|
|
77 8D-2 0.00000 0.41598 0.00000 0.71480 0.00000
|
|
78 9D 0 -0.13881 0.00000 0.83930 0.00000 -0.62851
|
|
79 9D+1 0.00000 0.32287 0.00000 0.33673 0.00000
|
|
80 9D-1 0.05426 0.00000 -0.46725 0.00000 0.64679
|
|
81 9D+2 -0.11093 0.00000 0.44950 0.00000 -0.38915
|
|
82 9D-2 0.00000 -0.45595 0.00000 -0.68515 0.00000
|
|
83 10F 0 -0.04014 0.00000 0.08756 0.00000 -0.02420
|
|
84 10F+1 0.00000 0.01881 0.00000 0.03250 0.00000
|
|
85 10F-1 0.16545 0.00000 -0.30993 0.00000 0.28196
|
|
86 10F+2 0.03229 0.00000 -0.00218 0.00000 0.13027
|
|
87 10F-2 0.00000 -0.15642 0.00000 -0.13652 0.00000
|
|
88 10F+3 0.00000 -0.11354 0.00000 -0.16852 0.00000
|
|
89 10F-3 0.10263 0.00000 -0.13603 0.00000 0.11393
|
|
90 3 H 1S 0.01744 0.08239 -0.04757 0.00000 0.16458
|
|
91 2S -0.02464 -0.21414 0.12363 0.00000 -0.37226
|
|
92 3S -0.64817 -0.12789 0.07384 0.00000 -1.05917
|
|
93 4S -0.11082 -0.01174 0.00678 0.00000 -0.03629
|
|
94 5PX -0.13843 -0.14519 0.03059 0.00626 0.04948
|
|
95 5PY 0.21268 0.03059 -0.10987 0.01084 -0.02857
|
|
96 5PZ -0.28633 -0.08614 0.04973 0.00000 0.36742
|
|
97 6PX 0.16855 0.24861 -0.07779 0.00564 0.08680
|
|
98 6PY -0.29990 -0.07779 0.15879 0.00978 -0.05011
|
|
99 6PZ 0.38534 0.06068 -0.03503 0.00000 -0.57056
|
|
100 7PX 0.10686 0.34616 -0.01652 -0.25008 0.03159
|
|
101 7PY -0.03441 -0.01652 0.32708 -0.43314 -0.01824
|
|
102 7PZ -0.11997 0.48434 -0.27963 0.00000 -0.84850
|
|
103 8D 0 0.08557 -0.63119 0.36441 0.00000 0.43048
|
|
104 8D+1 0.26188 0.31455 -0.32973 0.13444 -0.32871
|
|
105 8D-1 0.64661 -0.32973 -0.06619 0.23285 0.18978
|
|
106 8D+2 0.15443 0.31326 0.23512 -0.61903 -0.20968
|
|
107 8D-2 0.10932 -0.12661 0.31326 -0.35740 0.36318
|
|
108 9D 0 0.06941 0.72686 -0.41965 0.00000 -0.62851
|
|
109 9D+1 -0.31106 -0.26972 0.34213 -0.16837 0.56013
|
|
110 9D-1 -0.48452 0.34213 0.12534 -0.29162 -0.32339
|
|
111 9D+2 -0.09797 -0.39207 -0.22959 0.59336 0.19457
|
|
112 9D-2 0.00748 0.22314 -0.39207 0.34258 -0.33701
|
|
113 10F 0 0.02007 0.07583 -0.04378 0.00000 -0.02420
|
|
114 10F+1 -0.12379 -0.22774 0.14235 -0.01625 0.24419
|
|
115 10F-1 -0.04896 0.14235 -0.06337 -0.02815 -0.14098
|
|
116 10F+2 0.17508 -0.06679 -0.11786 0.11823 -0.06513
|
|
117 10F-2 0.08244 -0.04074 -0.06679 0.06826 0.11281
|
|
118 10F+3 0.04259 0.05677 0.09833 -0.16852 0.00000
|
|
119 10F-3 -0.05131 -0.11780 0.06801 0.00000 0.11393
|
|
120 4 H 1S 0.01744 -0.08239 -0.04757 0.00000 0.16458
|
|
121 2S -0.02464 0.21414 0.12363 0.00000 -0.37226
|
|
122 3S -0.64817 0.12789 0.07384 0.00000 -1.05917
|
|
123 4S -0.11082 0.01174 0.00678 0.00000 -0.03629
|
|
124 5PX 0.13843 -0.14519 -0.03059 0.00626 -0.04948
|
|
125 5PY 0.21268 -0.03059 -0.10987 -0.01084 -0.02857
|
|
126 5PZ -0.28633 0.08614 0.04973 0.00000 0.36742
|
|
127 6PX -0.16855 0.24861 0.07779 0.00564 -0.08680
|
|
128 6PY -0.29990 0.07779 0.15879 -0.00978 -0.05011
|
|
129 6PZ 0.38534 -0.06068 -0.03503 0.00000 -0.57056
|
|
130 7PX -0.10686 0.34616 0.01652 -0.25008 -0.03159
|
|
131 7PY -0.03441 0.01652 0.32708 0.43314 -0.01824
|
|
132 7PZ -0.11997 -0.48434 -0.27963 0.00000 -0.84850
|
|
133 8D 0 0.08557 0.63119 0.36441 0.00000 0.43048
|
|
134 8D+1 -0.26188 0.31455 0.32973 0.13444 0.32871
|
|
135 8D-1 0.64661 0.32973 -0.06619 -0.23285 0.18978
|
|
136 8D+2 0.15443 -0.31326 0.23512 0.61903 -0.20968
|
|
137 8D-2 -0.10932 -0.12661 -0.31326 -0.35740 -0.36318
|
|
138 9D 0 0.06941 -0.72686 -0.41965 0.00000 -0.62851
|
|
139 9D+1 0.31106 -0.26972 -0.34213 -0.16837 -0.56013
|
|
140 9D-1 -0.48452 -0.34213 0.12534 0.29162 -0.32339
|
|
141 9D+2 -0.09797 0.39207 -0.22959 -0.59336 0.19457
|
|
142 9D-2 -0.00748 0.22314 0.39207 0.34258 0.33701
|
|
143 10F 0 0.02007 -0.07583 -0.04378 0.00000 -0.02420
|
|
144 10F+1 0.12379 -0.22774 -0.14235 -0.01625 -0.24419
|
|
145 10F-1 -0.04896 -0.14235 -0.06337 0.02815 -0.14098
|
|
146 10F+2 0.17508 0.06679 -0.11786 -0.11823 -0.06513
|
|
147 10F-2 -0.08244 -0.04074 0.06679 0.06826 -0.11281
|
|
148 10F+3 -0.04259 0.05677 -0.09833 -0.16852 0.00000
|
|
149 10F-3 -0.05131 0.11780 0.06801 0.00000 0.11393
|
|
141 142 143 144 145
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 9.15953 9.15953 9.38648 9.38648 9.41417
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.02347
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00090
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.34662
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.60940
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 6.10978
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 2.44093
|
|
7 7PX 0.00861 0.00000 0.00000 0.20845 0.00000
|
|
8 7PY 0.00000 0.00861 0.20845 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.09223
|
|
10 8PX 0.00075 0.00000 0.00000 0.16945 0.00000
|
|
11 8PY 0.00000 0.00075 0.16945 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02630
|
|
13 9PX -0.26072 0.00000 0.00000 -1.48070 0.00000
|
|
14 9PY 0.00000 -0.26072 -1.48070 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97680
|
|
16 10PX 0.99529 0.00000 0.00000 -3.11193 0.00000
|
|
17 10PY 0.00000 0.99529 -3.11193 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -3.00591
|
|
19 11PX 0.10712 0.00000 0.00000 -0.33048 0.00000
|
|
20 11PY 0.00000 0.10712 -0.33048 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.42083
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.11294
|
|
23 12D+1 -0.74789 0.00000 0.00000 0.89355 0.00000
|
|
24 12D-1 0.00000 -0.74789 0.89355 0.00000 0.00000
|
|
25 12D+2 0.00000 0.49234 0.56276 0.00000 0.00000
|
|
26 12D-2 0.49234 0.00000 0.00000 0.56276 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.05977
|
|
28 13D+1 -0.92181 0.00000 0.00000 1.06751 0.00000
|
|
29 13D-1 0.00000 -0.92181 1.06751 0.00000 0.00000
|
|
30 13D+2 0.00000 1.48642 0.71724 0.00000 0.00000
|
|
31 13D-2 1.48642 0.00000 0.00000 0.71724 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.05497
|
|
33 14D+1 0.27283 0.00000 0.00000 0.25397 0.00000
|
|
34 14D-1 0.00000 0.27283 0.25397 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.23722 0.21863 0.00000 0.00000
|
|
36 14D-2 -0.23722 0.00000 0.00000 0.21863 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.08483
|
|
38 15F+1 0.85597 0.00000 0.00000 -0.07306 0.00000
|
|
39 15F-1 0.00000 0.85597 -0.07306 0.00000 0.00000
|
|
40 15F+2 0.00000 -0.66464 -0.09384 0.00000 0.00000
|
|
41 15F-2 -0.66464 0.00000 0.00000 -0.09384 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.10671
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.03678
|
|
45 16F+1 0.27971 0.00000 0.00000 -0.06214 0.00000
|
|
46 16F-1 0.00000 0.27971 -0.06214 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.42266 -0.14612 0.00000 0.00000
|
|
48 16F-2 -0.42266 0.00000 0.00000 -0.14612 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.03427
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.08937
|
|
52 17G+1 -0.32309 0.00000 0.00000 0.04111 0.00000
|
|
53 17G-1 0.00000 -0.32309 0.04111 0.00000 0.00000
|
|
54 17G+2 0.00000 0.12228 -0.14904 0.00000 0.00000
|
|
55 17G-2 0.12228 0.00000 0.00000 -0.14904 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.25732
|
|
58 17G+4 0.00000 0.07783 0.03022 0.00000 0.00000
|
|
59 17G-4 -0.07783 0.00000 0.00000 -0.03022 0.00000
|
|
60 2 H 1S 0.00000 -0.06349 0.33554 0.00000 -0.20368
|
|
61 2S 0.00000 0.23321 -1.35348 0.00000 0.88512
|
|
62 3S 0.00000 -0.33039 4.94566 0.00000 -3.28956
|
|
63 4S 0.00000 -0.04019 0.44510 0.00000 -0.41855
|
|
64 5PX 0.51476 0.00000 0.00000 -0.04255 0.00000
|
|
65 5PY 0.00000 -0.26370 0.32284 0.00000 -0.24269
|
|
66 5PZ 0.00000 -0.33698 -0.25546 0.00000 0.14606
|
|
67 6PX -0.65556 0.00000 0.00000 0.09641 0.00000
|
|
68 6PY 0.00000 0.26030 -0.23810 0.00000 0.15560
|
|
69 6PZ 0.00000 0.54387 0.27200 0.00000 -0.07348
|
|
70 7PX -1.05989 0.00000 0.00000 0.08132 0.00000
|
|
71 7PY 0.00000 0.28498 -2.37807 0.00000 1.62837
|
|
72 7PZ 0.00000 0.51235 1.42848 0.00000 -0.84205
|
|
73 8D 0 0.00000 -0.42006 0.20102 0.00000 -0.03711
|
|
74 8D+1 0.29018 0.00000 0.00000 -0.05828 0.00000
|
|
75 8D-1 0.00000 0.11560 0.80478 0.00000 -0.60675
|
|
76 8D+2 0.00000 -0.10724 0.72248 0.00000 -0.51442
|
|
77 8D-2 -0.80947 0.00000 0.00000 -0.12652 0.00000
|
|
78 9D 0 0.00000 0.66015 -0.19191 0.00000 0.09724
|
|
79 9D+1 -0.40582 0.00000 0.00000 0.05765 0.00000
|
|
80 9D-1 0.00000 -0.38978 -1.19573 0.00000 0.74926
|
|
81 9D+2 0.00000 0.18245 -0.99438 0.00000 0.66674
|
|
82 9D-2 1.25156 0.00000 0.00000 0.03841 0.00000
|
|
83 10F 0 0.00000 -0.00312 -0.12152 0.00000 0.10350
|
|
84 10F+1 0.09279 0.00000 0.00000 -0.04293 0.00000
|
|
85 10F-1 0.00000 -0.28136 -0.07490 0.00000 0.01939
|
|
86 10F+2 0.00000 -0.08230 -0.27817 0.00000 0.10946
|
|
87 10F-2 0.20480 0.00000 0.00000 -0.04639 0.00000
|
|
88 10F+3 0.40381 0.00000 0.00000 -0.02443 0.00000
|
|
89 10F-3 0.00000 -0.03089 0.13864 0.00000 -0.12036
|
|
90 3 H 1S -0.05498 0.03174 -0.16777 0.29059 -0.20368
|
|
91 2S 0.20196 -0.11660 0.67674 -1.17215 0.88512
|
|
92 3S -0.28613 0.16520 -2.47283 4.28307 -3.28956
|
|
93 4S -0.03480 0.02009 -0.22255 0.38547 -0.41855
|
|
94 5PX -0.06908 0.33708 -0.15822 0.23149 -0.21018
|
|
95 5PY 0.33708 0.32015 0.04880 -0.15822 0.12134
|
|
96 5PZ -0.29183 0.16849 0.12773 -0.22124 0.14606
|
|
97 6PX 0.03133 -0.39658 0.14485 -0.15447 0.13475
|
|
98 6PY -0.39658 -0.42660 0.01278 0.14485 -0.07780
|
|
99 6PZ 0.47100 -0.27193 -0.13600 0.23556 -0.07348
|
|
100 7PX -0.05124 -0.58235 1.06495 -1.76322 1.41021
|
|
101 7PY -0.58235 -0.72367 -0.53353 1.06495 -0.81419
|
|
102 7PZ 0.44371 -0.25617 -0.71424 1.23710 -0.84205
|
|
103 8D 0 -0.36379 0.21003 -0.10051 0.17409 -0.03711
|
|
104 8D+1 0.15924 0.07560 -0.37371 0.58902 -0.52546
|
|
105 8D-1 0.07560 0.24654 0.15749 -0.37371 0.30337
|
|
106 8D+2 -0.30407 -0.63391 0.08573 -0.36763 0.25721
|
|
107 8D-2 -0.28280 -0.30407 -0.36763 0.51023 -0.44550
|
|
108 9D 0 0.57171 -0.33008 0.09596 -0.16620 0.09724
|
|
109 9D+1 -0.39379 -0.00694 0.54273 -0.88239 0.64888
|
|
110 9D-1 -0.00694 -0.40181 -0.25570 0.54273 -0.37463
|
|
111 9D+2 0.46293 0.98428 -0.21979 0.44721 -0.33337
|
|
112 9D-2 0.44973 0.46293 0.44721 -0.73618 0.57741
|
|
113 10F 0 -0.00270 0.00156 0.06076 -0.10524 0.10350
|
|
114 10F+1 -0.18782 0.16201 0.01384 -0.06691 0.01679
|
|
115 10F-1 0.16201 -0.00075 -0.05093 0.01384 -0.00969
|
|
116 10F+2 0.12431 0.13302 -0.10434 0.10036 -0.05473
|
|
117 10F-2 -0.01052 0.12431 0.10036 -0.22022 0.09479
|
|
118 10F+3 -0.20190 -0.34971 0.02115 0.01221 0.00000
|
|
119 10F-3 -0.02675 0.01544 -0.06932 0.12007 -0.12036
|
|
120 4 H 1S 0.05498 0.03174 -0.16777 -0.29059 -0.20368
|
|
121 2S -0.20196 -0.11660 0.67674 1.17215 0.88512
|
|
122 3S 0.28613 0.16520 -2.47283 -4.28307 -3.28956
|
|
123 4S 0.03480 0.02009 -0.22255 -0.38547 -0.41855
|
|
124 5PX -0.06908 -0.33708 0.15822 0.23149 0.21018
|
|
125 5PY -0.33708 0.32015 0.04880 0.15822 0.12134
|
|
126 5PZ 0.29183 0.16849 0.12773 0.22124 0.14606
|
|
127 6PX 0.03133 0.39658 -0.14485 -0.15447 -0.13475
|
|
128 6PY 0.39658 -0.42660 0.01278 -0.14485 -0.07780
|
|
129 6PZ -0.47100 -0.27193 -0.13600 -0.23556 -0.07348
|
|
130 7PX -0.05124 0.58235 -1.06495 -1.76322 -1.41021
|
|
131 7PY 0.58235 -0.72367 -0.53353 -1.06495 -0.81419
|
|
132 7PZ -0.44371 -0.25617 -0.71424 -1.23710 -0.84205
|
|
133 8D 0 0.36379 0.21003 -0.10051 -0.17409 -0.03711
|
|
134 8D+1 0.15924 -0.07560 0.37371 0.58902 0.52546
|
|
135 8D-1 -0.07560 0.24654 0.15749 0.37371 0.30337
|
|
136 8D+2 0.30407 -0.63391 0.08573 0.36763 0.25721
|
|
137 8D-2 -0.28280 0.30407 0.36763 0.51023 0.44550
|
|
138 9D 0 -0.57171 -0.33008 0.09596 0.16620 0.09724
|
|
139 9D+1 -0.39379 0.00694 -0.54273 -0.88239 -0.64888
|
|
140 9D-1 0.00694 -0.40181 -0.25570 -0.54273 -0.37463
|
|
141 9D+2 -0.46293 0.98428 -0.21979 -0.44721 -0.33337
|
|
142 9D-2 0.44973 -0.46293 -0.44721 -0.73618 -0.57741
|
|
143 10F 0 0.00270 0.00156 0.06076 0.10524 0.10350
|
|
144 10F+1 -0.18782 -0.16201 -0.01384 -0.06691 -0.01679
|
|
145 10F-1 -0.16201 -0.00075 -0.05093 -0.01384 -0.00969
|
|
146 10F+2 -0.12431 0.13302 -0.10434 -0.10036 -0.05473
|
|
147 10F-2 -0.01052 -0.12431 -0.10036 -0.22022 -0.09479
|
|
148 10F+3 -0.20190 0.34971 -0.02115 0.01221 0.00000
|
|
149 10F-3 0.02675 0.01544 -0.06932 -0.12007 -0.12036
|
|
146 147 148 149
|
|
(A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 9.74874 10.70764 10.70764 16.04274
|
|
1 1 P 1S -0.09542 0.00000 0.00000 0.59269
|
|
2 2S -0.91592 0.00000 0.00000 4.24272
|
|
3 3S -1.33659 0.00000 0.00000 7.04951
|
|
4 4S -7.92885 0.00000 0.00000 6.36428
|
|
5 5S 18.87143 0.00000 0.00000 -2.65079
|
|
6 6S 2.94795 0.00000 0.00000 0.82464
|
|
7 7PX 0.00000 1.55086 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 1.55086 0.00000
|
|
9 7PZ 1.16284 0.00000 0.00000 0.62691
|
|
10 8PX 0.00000 2.04449 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 2.04449 0.00000
|
|
12 8PZ 1.57040 0.00000 0.00000 0.76893
|
|
13 9PX 0.00000 -4.31196 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -4.31196 0.00000
|
|
15 9PZ -2.82647 0.00000 0.00000 -2.34653
|
|
16 10PX 0.00000 -7.07035 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -7.07035 0.00000
|
|
18 10PZ -7.51255 0.00000 0.00000 0.98197
|
|
19 11PX 0.00000 -0.42700 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.42700 0.00000
|
|
21 11PZ -0.32914 0.00000 0.00000 -0.29872
|
|
22 12D 0 -0.04305 0.00000 0.00000 0.03263
|
|
23 12D+1 0.00000 1.91068 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 1.91068 0.00000
|
|
25 12D+2 0.00000 0.00000 1.41941 0.00000
|
|
26 12D-2 0.00000 1.41941 0.00000 0.00000
|
|
27 13D 0 -0.15294 0.00000 0.00000 -0.19985
|
|
28 13D+1 0.00000 4.36334 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 4.36334 0.00000
|
|
30 13D+2 0.00000 0.00000 3.40996 0.00000
|
|
31 13D-2 0.00000 3.40996 0.00000 0.00000
|
|
32 14D 0 0.01640 0.00000 0.00000 -0.00084
|
|
33 14D+1 0.00000 -0.32793 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.32793 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.27334 0.00000
|
|
36 14D-2 0.00000 -0.27334 0.00000 0.00000
|
|
37 15F 0 1.15429 0.00000 0.00000 -0.19418
|
|
38 15F+1 0.00000 -0.44818 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.44818 0.00000
|
|
40 15F+2 0.00000 0.00000 -1.34845 0.00000
|
|
41 15F-2 0.00000 -1.34845 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -1.29662 0.00000 0.00000 0.19838
|
|
44 16F 0 0.73707 0.00000 0.00000 0.52418
|
|
45 16F+1 0.00000 -0.42347 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.42347 0.00000
|
|
47 16F+2 0.00000 0.00000 -1.31202 0.00000
|
|
48 16F-2 0.00000 -1.31202 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.82055 0.00000 0.00000 -0.59895
|
|
51 17G 0 -0.55674 0.00000 0.00000 -0.09854
|
|
52 17G+1 0.00000 -0.36001 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.36001 0.00000
|
|
54 17G+2 0.00000 0.00000 0.52046 0.00000
|
|
55 17G-2 0.00000 0.52046 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.94537 0.00000 0.00000 0.26963
|
|
58 17G+4 0.00000 0.00000 -0.39084 0.00000
|
|
59 17G-4 0.00000 0.39084 0.00000 0.00000
|
|
60 2 H 1S 0.67964 0.00000 -1.05846 0.23757
|
|
61 2S -1.14436 0.00000 1.73643 -0.35087
|
|
62 3S -6.37648 0.00000 8.83593 -0.11253
|
|
63 4S -0.31505 0.00000 0.38745 -0.16749
|
|
64 5PX 0.00000 0.03986 0.00000 0.00000
|
|
65 5PY -0.75367 0.00000 1.13029 -0.27420
|
|
66 5PZ 0.42829 0.00000 -0.71267 0.21200
|
|
67 6PX 0.00000 -0.12247 0.00000 0.00000
|
|
68 6PY 1.71952 0.00000 -2.87640 0.69310
|
|
69 6PZ -1.08610 0.00000 1.78267 -0.51306
|
|
70 7PX 0.00000 0.09736 0.00000 0.00000
|
|
71 7PY 2.36263 0.00000 -3.11602 0.11939
|
|
72 7PZ -1.28718 0.00000 2.08211 -0.10682
|
|
73 8D 0 -0.10236 0.00000 -0.04444 0.00733
|
|
74 8D+1 0.00000 -0.00906 0.00000 0.00000
|
|
75 8D-1 0.09661 0.00000 0.02286 -0.02137
|
|
76 8D+2 -0.04912 0.00000 -0.02527 -0.01207
|
|
77 8D-2 0.00000 0.07617 0.00000 0.00000
|
|
78 9D 0 0.19815 0.00000 -0.08019 -0.01450
|
|
79 9D+1 0.00000 0.00690 0.00000 0.00000
|
|
80 9D-1 0.63042 0.00000 -1.45748 0.55544
|
|
81 9D+2 0.65370 0.00000 -1.09991 0.39034
|
|
82 9D-2 0.00000 -0.02194 0.00000 0.00000
|
|
83 10F 0 0.08146 0.00000 -0.19649 0.12050
|
|
84 10F+1 0.00000 0.04884 0.00000 0.00000
|
|
85 10F-1 -0.02408 0.00000 -0.12319 0.09400
|
|
86 10F+2 0.14415 0.00000 -0.31886 0.22747
|
|
87 10F-2 0.00000 -0.00624 0.00000 0.00000
|
|
88 10F+3 0.00000 0.01240 0.00000 0.00000
|
|
89 10F-3 -0.10399 0.00000 0.21795 -0.14055
|
|
90 3 H 1S 0.67964 -0.91666 0.52923 0.23757
|
|
91 2S -1.14436 1.50380 -0.86822 -0.35087
|
|
92 3S -6.37648 7.65214 -4.41796 -0.11253
|
|
93 4S -0.31505 0.33554 -0.19372 -0.16749
|
|
94 5PX -0.65269 0.85768 -0.47217 -0.23747
|
|
95 5PY 0.37683 -0.47217 0.31246 0.13710
|
|
96 5PZ 0.42829 -0.61719 0.35633 0.21200
|
|
97 6PX 1.48914 -2.18792 1.19249 0.60024
|
|
98 6PY -0.85976 1.19249 -0.81096 -0.34655
|
|
99 6PZ -1.08610 1.54383 -0.89133 -0.51306
|
|
100 7PX 2.04610 -2.31268 1.39143 0.10339
|
|
101 7PY -1.18131 1.39143 -0.70598 -0.05969
|
|
102 7PZ -1.28718 1.80316 -1.04106 -0.10682
|
|
103 8D 0 -0.10236 -0.03849 0.02222 0.00733
|
|
104 8D+1 0.08367 0.01488 -0.01383 -0.01851
|
|
105 8D-1 -0.04831 -0.01383 -0.00108 0.01069
|
|
106 8D+2 0.02456 0.04392 0.05081 0.00604
|
|
107 8D-2 -0.04254 0.00009 0.04392 -0.01046
|
|
108 9D 0 0.19815 -0.06945 0.04010 -0.01450
|
|
109 9D+1 0.54596 -1.09139 0.63410 0.48102
|
|
110 9D-1 -0.31521 0.63410 -0.35919 -0.27772
|
|
111 9D+2 -0.32685 0.46678 -0.29143 -0.19517
|
|
112 9D-2 0.56612 -0.83042 0.46678 0.33805
|
|
113 10F 0 0.08146 -0.17016 0.09824 0.12050
|
|
114 10F+1 -0.02085 -0.08018 0.07449 0.08141
|
|
115 10F-1 0.01204 0.07449 0.00583 -0.04700
|
|
116 10F+2 -0.07207 0.13537 -0.08440 -0.11373
|
|
117 10F-2 0.12483 -0.24071 0.13537 0.19699
|
|
118 10F+3 0.00000 -0.00620 -0.01074 0.00000
|
|
119 10F-3 -0.10399 0.18875 -0.10897 -0.14055
|
|
120 4 H 1S 0.67964 0.91666 0.52923 0.23757
|
|
121 2S -1.14436 -1.50380 -0.86822 -0.35087
|
|
122 3S -6.37648 -7.65214 -4.41796 -0.11253
|
|
123 4S -0.31505 -0.33554 -0.19372 -0.16749
|
|
124 5PX 0.65269 0.85768 0.47217 0.23747
|
|
125 5PY 0.37683 0.47217 0.31246 0.13710
|
|
126 5PZ 0.42829 0.61719 0.35633 0.21200
|
|
127 6PX -1.48914 -2.18792 -1.19249 -0.60024
|
|
128 6PY -0.85976 -1.19249 -0.81096 -0.34655
|
|
129 6PZ -1.08610 -1.54383 -0.89133 -0.51306
|
|
130 7PX -2.04610 -2.31268 -1.39143 -0.10339
|
|
131 7PY -1.18131 -1.39143 -0.70598 -0.05969
|
|
132 7PZ -1.28718 -1.80316 -1.04106 -0.10682
|
|
133 8D 0 -0.10236 0.03849 0.02222 0.00733
|
|
134 8D+1 -0.08367 0.01488 0.01383 0.01851
|
|
135 8D-1 -0.04831 0.01383 -0.00108 0.01069
|
|
136 8D+2 0.02456 -0.04392 0.05081 0.00604
|
|
137 8D-2 0.04254 0.00009 -0.04392 0.01046
|
|
138 9D 0 0.19815 0.06945 0.04010 -0.01450
|
|
139 9D+1 -0.54596 -1.09139 -0.63410 -0.48102
|
|
140 9D-1 -0.31521 -0.63410 -0.35919 -0.27772
|
|
141 9D+2 -0.32685 -0.46678 -0.29143 -0.19517
|
|
142 9D-2 -0.56612 -0.83042 -0.46678 -0.33805
|
|
143 10F 0 0.08146 0.17016 0.09824 0.12050
|
|
144 10F+1 0.02085 -0.08018 -0.07449 -0.08141
|
|
145 10F-1 0.01204 -0.07449 0.00583 -0.04700
|
|
146 10F+2 -0.07207 -0.13537 -0.08440 -0.11373
|
|
147 10F-2 -0.12483 -0.24071 -0.13537 -0.19699
|
|
148 10F+3 0.00000 -0.00620 0.01074 0.00000
|
|
149 10F-3 -0.10399 -0.18875 -0.10897 -0.14055
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07967
|
|
2 2S -0.14841 0.26048
|
|
3 3S 0.17186 -0.32021 0.43910
|
|
4 4S 0.00402 -0.01199 0.06365 0.05339
|
|
5 5S 0.04525 -0.08780 0.22562 0.13115 0.33547
|
|
6 6S 0.01627 -0.03282 0.09088 0.05758 0.14617
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00323 0.00759 -0.01860 -0.01630 -0.03332
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00013 -0.00016 0.00031 -0.00047 -0.00009
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00490 -0.00963 0.02745 0.01980 0.05032
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00751 -0.01594 0.04888 0.03611 0.09095
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00656 -0.01318 0.03674 0.02472 0.06271
|
|
22 12D 0 0.00010 -0.00021 0.00055 0.00031 0.00079
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00040 0.00079 -0.00159 -0.00069 -0.00182
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00012 -0.00021 0.00005 -0.00020 -0.00045
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00030 -0.00052 0.00093 0.00025 0.00070
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00047 0.00085 -0.00181 -0.00080 -0.00211
|
|
44 16F 0 0.00018 -0.00045 0.00111 0.00056 0.00143
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00024 0.00056 -0.00139 -0.00073 -0.00187
|
|
51 17G 0 -0.00008 0.00018 -0.00045 -0.00024 -0.00061
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00018 -0.00040 0.00096 0.00049 0.00128
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
61 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
62 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
63 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00009 0.00020 -0.00051 -0.00028 -0.00071
|
|
66 5PZ 0.00009 -0.00020 0.00053 0.00031 0.00078
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00034 0.00056 -0.00165 -0.00098 -0.00248
|
|
69 6PZ 0.00034 -0.00060 0.00181 0.00119 0.00299
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00001 0.00006 -0.00119 -0.00113 -0.00271
|
|
72 7PZ 0.00026 -0.00056 0.00223 0.00171 0.00426
|
|
73 8D 0 0.00001 -0.00001 0.00003 0.00002 0.00005
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00002 0.00005 -0.00015 -0.00010 -0.00025
|
|
76 8D+2 -0.00001 0.00002 -0.00007 -0.00005 -0.00013
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00001 -0.00002 0.00010 0.00010 0.00024
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00009 0.00009 -0.00043 -0.00034 -0.00083
|
|
81 9D+2 -0.00005 0.00005 -0.00020 -0.00015 -0.00036
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00001 -0.00002 -0.00002 -0.00005
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00004
|
|
86 10F+2 0.00000 -0.00002 0.00000 -0.00003 -0.00007
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00001 0.00001 0.00002 0.00004
|
|
90 3 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
91 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
92 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
93 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
|
|
94 5PX -0.00008 0.00017 -0.00044 -0.00024 -0.00062
|
|
95 5PY 0.00004 -0.00010 0.00026 0.00014 0.00036
|
|
96 5PZ 0.00009 -0.00020 0.00053 0.00031 0.00078
|
|
97 6PX -0.00029 0.00048 -0.00143 -0.00085 -0.00215
|
|
98 6PY 0.00017 -0.00028 0.00083 0.00049 0.00124
|
|
99 6PZ 0.00034 -0.00060 0.00181 0.00119 0.00299
|
|
100 7PX 0.00001 0.00005 -0.00103 -0.00098 -0.00234
|
|
101 7PY 0.00000 -0.00003 0.00059 0.00056 0.00135
|
|
102 7PZ 0.00026 -0.00056 0.00223 0.00171 0.00426
|
|
103 8D 0 0.00001 -0.00001 0.00003 0.00002 0.00005
|
|
104 8D+1 -0.00002 0.00004 -0.00013 -0.00009 -0.00022
|
|
105 8D-1 0.00001 -0.00002 0.00007 0.00005 0.00013
|
|
106 8D+2 0.00001 -0.00001 0.00004 0.00003 0.00006
|
|
107 8D-2 -0.00001 0.00002 -0.00006 -0.00004 -0.00011
|
|
108 9D 0 0.00001 -0.00002 0.00010 0.00010 0.00024
|
|
109 9D+1 -0.00007 0.00008 -0.00037 -0.00029 -0.00072
|
|
110 9D-1 0.00004 -0.00005 0.00021 0.00017 0.00042
|
|
111 9D+2 0.00003 -0.00002 0.00010 0.00007 0.00018
|
|
112 9D-2 -0.00005 0.00004 -0.00018 -0.00013 -0.00031
|
|
113 10F 0 0.00000 -0.00001 -0.00002 -0.00002 -0.00005
|
|
114 10F+1 0.00000 -0.00001 0.00000 -0.00001 -0.00003
|
|
115 10F-1 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
116 10F+2 0.00000 0.00001 0.00000 0.00001 0.00003
|
|
117 10F-2 0.00000 -0.00002 0.00000 -0.00003 -0.00006
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00001 0.00001 0.00002 0.00004
|
|
120 4 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
121 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
122 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
123 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
|
|
124 5PX 0.00008 -0.00017 0.00044 0.00024 0.00062
|
|
125 5PY 0.00004 -0.00010 0.00026 0.00014 0.00036
|
|
126 5PZ 0.00009 -0.00020 0.00053 0.00031 0.00078
|
|
127 6PX 0.00029 -0.00048 0.00143 0.00085 0.00215
|
|
128 6PY 0.00017 -0.00028 0.00083 0.00049 0.00124
|
|
129 6PZ 0.00034 -0.00060 0.00181 0.00119 0.00299
|
|
130 7PX -0.00001 -0.00005 0.00103 0.00098 0.00234
|
|
131 7PY 0.00000 -0.00003 0.00059 0.00056 0.00135
|
|
132 7PZ 0.00026 -0.00056 0.00223 0.00171 0.00426
|
|
133 8D 0 0.00001 -0.00001 0.00003 0.00002 0.00005
|
|
134 8D+1 0.00002 -0.00004 0.00013 0.00009 0.00022
|
|
135 8D-1 0.00001 -0.00002 0.00007 0.00005 0.00013
|
|
136 8D+2 0.00001 -0.00001 0.00004 0.00003 0.00006
|
|
137 8D-2 0.00001 -0.00002 0.00006 0.00004 0.00011
|
|
138 9D 0 0.00001 -0.00002 0.00010 0.00010 0.00024
|
|
139 9D+1 0.00007 -0.00008 0.00037 0.00029 0.00072
|
|
140 9D-1 0.00004 -0.00005 0.00021 0.00017 0.00042
|
|
141 9D+2 0.00003 -0.00002 0.00010 0.00007 0.00018
|
|
142 9D-2 0.00005 -0.00004 0.00018 0.00013 0.00031
|
|
143 10F 0 0.00000 -0.00001 -0.00002 -0.00002 -0.00005
|
|
144 10F+1 0.00000 0.00001 0.00000 0.00001 0.00003
|
|
145 10F-1 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
146 10F+2 0.00000 0.00001 0.00000 0.00001 0.00003
|
|
147 10F-2 0.00000 0.00002 0.00000 0.00003 0.00006
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00001 0.00001 0.00002 0.00004
|
|
6 7 8 9 10
|
|
6 6S 0.08417
|
|
7 7PX 0.00000 1.07617
|
|
8 7PY 0.00000 0.00000 1.07617
|
|
9 7PZ -0.04253 0.00000 0.00000 1.08831
|
|
10 8PX 0.00000 0.13812 0.00000 0.00000 0.01789
|
|
11 8PY 0.00000 0.00000 0.13812 0.00000 0.00000
|
|
12 8PZ -0.00140 0.00000 0.00000 0.13735 0.00000
|
|
13 9PX 0.00000 -0.01651 0.00000 0.00000 0.00063
|
|
14 9PY 0.00000 0.00000 -0.01651 0.00000 0.00000
|
|
15 9PZ 0.05731 0.00000 0.00000 -0.03360 0.00000
|
|
16 10PX 0.00000 -0.04930 0.00000 0.00000 -0.00305
|
|
17 10PY 0.00000 0.00000 -0.04930 0.00000 0.00000
|
|
18 10PZ 0.09094 0.00000 0.00000 -0.08240 0.00000
|
|
19 11PX 0.00000 -0.01146 0.00000 0.00000 -0.00062
|
|
20 11PY 0.00000 0.00000 -0.01146 0.00000 0.00000
|
|
21 11PZ 0.05385 0.00000 0.00000 -0.04261 0.00000
|
|
22 12D 0 0.00009 0.00000 0.00000 0.00030 0.00000
|
|
23 12D+1 0.00000 0.00560 0.00000 0.00000 0.00039
|
|
24 12D-1 0.00000 0.00000 0.00560 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00424 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00424 0.00000 0.00000 0.00028
|
|
27 13D 0 -0.00044 0.00000 0.00000 0.00122 0.00000
|
|
28 13D+1 0.00000 0.00841 0.00000 0.00000 0.00055
|
|
29 13D-1 0.00000 0.00000 0.00841 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00543 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00543 0.00000 0.00000 0.00029
|
|
32 14D 0 -0.00016 0.00000 0.00000 -0.00171 0.00000
|
|
33 14D+1 0.00000 0.00400 0.00000 0.00000 0.00014
|
|
34 14D-1 0.00000 0.00000 0.00400 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00419 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00419 0.00000 0.00000 0.00026
|
|
37 15F 0 -0.00097 0.00000 0.00000 0.00175 0.00000
|
|
38 15F+1 0.00000 -0.00021 0.00000 0.00000 -0.00003
|
|
39 15F-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.00082 0.00000 0.00000 -0.00007
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00006 0.00000 0.00000 -0.00085 0.00000
|
|
44 16F 0 -0.00028 0.00000 0.00000 0.00068 0.00000
|
|
45 16F+1 0.00000 -0.00067 0.00000 0.00000 -0.00006
|
|
46 16F-1 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.00145 0.00000 0.00000 -0.00007
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00005 0.00000 0.00000 -0.00084 0.00000
|
|
51 17G 0 -0.00006 0.00000 0.00000 -0.00026 0.00000
|
|
52 17G+1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00020 0.00000 0.00000 0.00002
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00018 0.00000 0.00000 0.00025 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00013 0.00000 0.00000 0.00001
|
|
60 2 H 1S -0.00101 0.00000 -0.00999 0.00550 0.00000
|
|
61 2S -0.00284 0.00000 -0.02663 0.01468 0.00000
|
|
62 3S -0.00953 0.00000 -0.04425 0.02315 0.00000
|
|
63 4S -0.00816 0.00000 -0.02027 0.00922 0.00000
|
|
64 5PX 0.00000 -0.00017 0.00000 0.00000 -0.00001
|
|
65 5PY -0.00006 0.00000 0.00030 -0.00023 0.00000
|
|
66 5PZ 0.00034 0.00000 -0.00025 -0.00013 0.00000
|
|
67 6PX 0.00000 -0.00058 0.00000 0.00000 -0.00003
|
|
68 6PY 0.00016 0.00000 0.00141 -0.00132 0.00000
|
|
69 6PZ 0.00132 0.00000 -0.00145 -0.00026 0.00000
|
|
70 7PX 0.00000 -0.00092 0.00000 0.00000 -0.00003
|
|
71 7PY -0.00005 0.00000 0.00232 -0.00082 0.00000
|
|
72 7PZ 0.00229 0.00000 -0.00254 -0.00095 0.00000
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127 6PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
128 6PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
129 6PZ 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
130 7PX 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
131 7PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
132 7PZ 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00001 0.00000 -0.00001 0.00001 0.00476
|
|
121 2S 0.00003 -0.00001 -0.00004 0.00003 0.01268
|
|
122 3S 0.00005 -0.00002 -0.00007 0.00005 0.02104
|
|
123 4S 0.00002 0.00000 -0.00003 0.00002 0.00829
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00061
|
|
130 7PX 0.00000 0.00000 0.00000 0.00000 0.00121
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 2S 0.03373
|
|
122 3S 0.05603 0.09398
|
|
123 4S 0.02213 0.03786 0.01590
|
|
124 5PX 0.00045 0.00073 0.00027 0.00001
|
|
125 5PY 0.00026 0.00042 0.00015 0.00000 0.00000
|
|
126 5PZ 0.00036 0.00058 0.00022 0.00000 0.00000
|
|
127 6PX 0.00219 0.00358 0.00136 0.00003 0.00002
|
|
128 6PY 0.00127 0.00207 0.00079 0.00002 0.00001
|
|
129 6PZ 0.00162 0.00268 0.00103 0.00002 0.00001
|
|
130 7PX 0.00321 0.00536 0.00212 0.00004 0.00002
|
|
131 7PY 0.00186 0.00309 0.00122 0.00002 0.00002
|
|
132 7PZ 0.00273 0.00459 0.00184 0.00003 0.00002
|
|
133 8D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
134 8D+1 0.00015 0.00025 0.00010 0.00000 0.00000
|
|
135 8D-1 0.00009 0.00014 0.00006 0.00000 0.00000
|
|
136 8D+2 0.00007 0.00012 0.00005 0.00000 0.00000
|
|
137 8D-2 0.00012 0.00020 0.00008 0.00000 0.00000
|
|
138 9D 0 -0.00005 -0.00007 -0.00002 0.00000 0.00000
|
|
139 9D+1 0.00041 0.00067 0.00026 0.00001 0.00000
|
|
140 9D-1 0.00024 0.00039 0.00015 0.00000 0.00000
|
|
141 9D+2 0.00014 0.00023 0.00008 0.00000 0.00000
|
|
142 9D-2 0.00025 0.00040 0.00014 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
147 10F-2 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 5PZ 0.00001
|
|
127 6PX 0.00002 0.00015
|
|
128 6PY 0.00001 0.00008 0.00006
|
|
129 6PZ 0.00002 0.00010 0.00006 0.00011
|
|
130 7PX 0.00004 0.00021 0.00011 0.00016 0.00032
|
|
131 7PY 0.00002 0.00011 0.00009 0.00009 0.00016
|
|
132 7PZ 0.00004 0.00016 0.00009 0.00020 0.00028
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00001 0.00001 0.00001 0.00002
|
|
135 8D-1 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
136 8D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
137 8D-2 0.00000 0.00001 0.00001 0.00001 0.00001
|
|
138 9D 0 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
139 9D+1 0.00001 0.00003 0.00001 0.00003 0.00004
|
|
140 9D-1 0.00000 0.00001 0.00001 0.00002 0.00002
|
|
141 9D+2 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
142 9D-2 0.00000 0.00002 0.00001 0.00001 0.00002
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 7PY 0.00014
|
|
132 7PZ 0.00016 0.00036
|
|
133 8D 0 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00001 0.00002 0.00000 0.00000
|
|
135 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 8D+2 0.00000
|
|
137 8D-2 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00000
|
|
142 9D-2 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149
|
|
146 10F+2 0.00000
|
|
147 10F-2 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07967
|
|
2 2S -0.14841 0.26048
|
|
3 3S 0.17186 -0.32021 0.43910
|
|
4 4S 0.00402 -0.01199 0.06365 0.05339
|
|
5 5S 0.04525 -0.08780 0.22562 0.13115 0.33547
|
|
6 6S 0.01627 -0.03282 0.09088 0.05758 0.14617
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00323 0.00759 -0.01860 -0.01630 -0.03332
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00013 -0.00016 0.00031 -0.00047 -0.00009
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00490 -0.00963 0.02745 0.01980 0.05032
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00751 -0.01594 0.04888 0.03611 0.09095
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00656 -0.01318 0.03674 0.02472 0.06271
|
|
22 12D 0 0.00010 -0.00021 0.00055 0.00031 0.00079
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00040 0.00079 -0.00159 -0.00069 -0.00182
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00012 -0.00021 0.00005 -0.00020 -0.00045
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00030 -0.00052 0.00093 0.00025 0.00070
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.00047 0.00085 -0.00181 -0.00080 -0.00211
|
|
44 16F 0 0.00018 -0.00045 0.00111 0.00056 0.00143
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.00024 0.00056 -0.00139 -0.00073 -0.00187
|
|
51 17G 0 -0.00008 0.00018 -0.00045 -0.00024 -0.00061
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00018 -0.00040 0.00096 0.00049 0.00128
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
61 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
62 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
63 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00009 0.00020 -0.00051 -0.00028 -0.00071
|
|
66 5PZ 0.00009 -0.00020 0.00053 0.00031 0.00078
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00034 0.00056 -0.00165 -0.00098 -0.00248
|
|
69 6PZ 0.00034 -0.00060 0.00181 0.00119 0.00299
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00001 0.00006 -0.00119 -0.00113 -0.00271
|
|
72 7PZ 0.00026 -0.00056 0.00223 0.00171 0.00426
|
|
73 8D 0 0.00001 -0.00001 0.00003 0.00002 0.00005
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00002 0.00005 -0.00015 -0.00010 -0.00025
|
|
76 8D+2 -0.00001 0.00002 -0.00007 -0.00005 -0.00013
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00001 -0.00002 0.00010 0.00010 0.00024
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00009 0.00009 -0.00043 -0.00034 -0.00083
|
|
81 9D+2 -0.00005 0.00005 -0.00020 -0.00015 -0.00036
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00001 -0.00002 -0.00002 -0.00005
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 -0.00001 0.00000 -0.00002 -0.00004
|
|
86 10F+2 0.00000 -0.00002 0.00000 -0.00003 -0.00007
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00001 0.00001 0.00002 0.00004
|
|
90 3 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
91 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
92 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
93 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
|
|
94 5PX -0.00008 0.00017 -0.00044 -0.00024 -0.00062
|
|
95 5PY 0.00004 -0.00010 0.00026 0.00014 0.00036
|
|
96 5PZ 0.00009 -0.00020 0.00053 0.00031 0.00078
|
|
97 6PX -0.00029 0.00048 -0.00143 -0.00085 -0.00215
|
|
98 6PY 0.00017 -0.00028 0.00083 0.00049 0.00124
|
|
99 6PZ 0.00034 -0.00060 0.00181 0.00119 0.00299
|
|
100 7PX 0.00001 0.00005 -0.00103 -0.00098 -0.00234
|
|
101 7PY 0.00000 -0.00003 0.00059 0.00056 0.00135
|
|
102 7PZ 0.00026 -0.00056 0.00223 0.00171 0.00426
|
|
103 8D 0 0.00001 -0.00001 0.00003 0.00002 0.00005
|
|
104 8D+1 -0.00002 0.00004 -0.00013 -0.00009 -0.00022
|
|
105 8D-1 0.00001 -0.00002 0.00007 0.00005 0.00013
|
|
106 8D+2 0.00001 -0.00001 0.00004 0.00003 0.00006
|
|
107 8D-2 -0.00001 0.00002 -0.00006 -0.00004 -0.00011
|
|
108 9D 0 0.00001 -0.00002 0.00010 0.00010 0.00024
|
|
109 9D+1 -0.00007 0.00008 -0.00037 -0.00029 -0.00072
|
|
110 9D-1 0.00004 -0.00005 0.00021 0.00017 0.00042
|
|
111 9D+2 0.00003 -0.00002 0.00010 0.00007 0.00018
|
|
112 9D-2 -0.00005 0.00004 -0.00018 -0.00013 -0.00031
|
|
113 10F 0 0.00000 -0.00001 -0.00002 -0.00002 -0.00005
|
|
114 10F+1 0.00000 -0.00001 0.00000 -0.00001 -0.00003
|
|
115 10F-1 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
116 10F+2 0.00000 0.00001 0.00000 0.00001 0.00003
|
|
117 10F-2 0.00000 -0.00002 0.00000 -0.00003 -0.00006
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00001 0.00001 0.00002 0.00004
|
|
120 4 H 1S 0.00118 -0.00234 0.00623 0.00338 0.00862
|
|
121 2S 0.00313 -0.00603 0.01607 0.00871 0.02221
|
|
122 3S 0.00237 -0.00479 0.01523 0.00891 0.02233
|
|
123 4S -0.00012 0.00037 -0.00143 -0.00154 -0.00384
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|
110 9D-1 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
112 9D-2 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S -0.00042 -0.00050 -0.00001 0.00001 -0.00001
|
|
121 2S -0.00112 -0.00133 -0.00003 0.00003 -0.00004
|
|
122 3S -0.00209 -0.00247 -0.00005 0.00006 -0.00008
|
|
123 4S -0.00101 -0.00120 -0.00002 0.00004 -0.00004
|
|
124 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
126 5PZ -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
127 6PX -0.00004 -0.00004 0.00000 0.00000 0.00000
|
|
128 6PY -0.00004 -0.00009 0.00000 0.00000 0.00000
|
|
129 6PZ -0.00008 -0.00004 0.00000 0.00000 0.00000
|
|
130 7PX -0.00010 -0.00007 0.00000 0.00000 0.00000
|
|
131 7PY -0.00010 -0.00017 0.00000 0.00001 0.00000
|
|
132 7PZ -0.00017 -0.00008 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
138 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
140 9D-1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
142 9D-2 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00001 0.00001 -0.00006 0.00003 -0.00004
|
|
121 2S 0.00003 0.00002 -0.00015 0.00007 -0.00010
|
|
122 3S 0.00004 0.00005 -0.00025 0.00017 -0.00019
|
|
123 4S 0.00001 0.00003 -0.00010 0.00010 -0.00010
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
128 6PY 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PX 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
131 7PY 0.00000 0.00000 -0.00001 0.00002 -0.00001
|
|
132 7PZ 0.00000 0.00001 0.00000 0.00001 -0.00001
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00009 0.00002 -0.00001 0.00001 0.00000
|
|
121 2S 0.00025 0.00006 -0.00002 0.00002 -0.00001
|
|
122 3S 0.00041 0.00013 -0.00004 0.00003 -0.00001
|
|
123 4S 0.00016 0.00009 -0.00001 0.00001 0.00000
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
128 6PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
129 6PZ 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
130 7PX 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
131 7PY 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
132 7PZ 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00001 0.00000 -0.00001 0.00001 0.00476
|
|
121 2S 0.00003 -0.00001 -0.00004 0.00003 0.01268
|
|
122 3S 0.00005 -0.00002 -0.00007 0.00005 0.02104
|
|
123 4S 0.00002 0.00000 -0.00003 0.00002 0.00829
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00083
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00061
|
|
130 7PX 0.00000 0.00000 0.00000 0.00000 0.00121
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00102
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 2S 0.03373
|
|
122 3S 0.05603 0.09398
|
|
123 4S 0.02213 0.03786 0.01590
|
|
124 5PX 0.00045 0.00073 0.00027 0.00001
|
|
125 5PY 0.00026 0.00042 0.00015 0.00000 0.00000
|
|
126 5PZ 0.00036 0.00058 0.00022 0.00000 0.00000
|
|
127 6PX 0.00219 0.00358 0.00136 0.00003 0.00002
|
|
128 6PY 0.00127 0.00207 0.00079 0.00002 0.00001
|
|
129 6PZ 0.00162 0.00268 0.00103 0.00002 0.00001
|
|
130 7PX 0.00321 0.00536 0.00212 0.00004 0.00002
|
|
131 7PY 0.00186 0.00309 0.00122 0.00002 0.00002
|
|
132 7PZ 0.00273 0.00459 0.00184 0.00003 0.00002
|
|
133 8D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
134 8D+1 0.00015 0.00025 0.00010 0.00000 0.00000
|
|
135 8D-1 0.00009 0.00014 0.00006 0.00000 0.00000
|
|
136 8D+2 0.00007 0.00012 0.00005 0.00000 0.00000
|
|
137 8D-2 0.00012 0.00020 0.00008 0.00000 0.00000
|
|
138 9D 0 -0.00005 -0.00007 -0.00002 0.00000 0.00000
|
|
139 9D+1 0.00041 0.00067 0.00026 0.00001 0.00000
|
|
140 9D-1 0.00024 0.00039 0.00015 0.00000 0.00000
|
|
141 9D+2 0.00014 0.00023 0.00008 0.00000 0.00000
|
|
142 9D-2 0.00025 0.00040 0.00014 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
147 10F-2 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 5PZ 0.00001
|
|
127 6PX 0.00002 0.00015
|
|
128 6PY 0.00001 0.00008 0.00006
|
|
129 6PZ 0.00002 0.00010 0.00006 0.00011
|
|
130 7PX 0.00004 0.00021 0.00011 0.00016 0.00032
|
|
131 7PY 0.00002 0.00011 0.00009 0.00009 0.00016
|
|
132 7PZ 0.00004 0.00016 0.00009 0.00020 0.00028
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00001 0.00001 0.00001 0.00002
|
|
135 8D-1 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
136 8D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
137 8D-2 0.00000 0.00001 0.00001 0.00001 0.00001
|
|
138 9D 0 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
139 9D+1 0.00001 0.00003 0.00001 0.00003 0.00004
|
|
140 9D-1 0.00000 0.00001 0.00001 0.00002 0.00002
|
|
141 9D+2 0.00000 0.00001 0.00000 0.00001 0.00002
|
|
142 9D-2 0.00000 0.00002 0.00001 0.00001 0.00002
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 7PY 0.00014
|
|
132 7PZ 0.00016 0.00036
|
|
133 8D 0 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00001 0.00002 0.00000 0.00000
|
|
135 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 8D+2 0.00000
|
|
137 8D-2 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00000
|
|
142 9D-2 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149
|
|
146 10F+2 0.00000
|
|
147 10F-2 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.15933
|
|
2 2S -0.06765 0.52095
|
|
3 3S -0.10007 0.58722 0.87821
|
|
4 4S 0.00087 -0.01229 -0.09368 0.10677
|
|
5 5S 0.00560 -0.05576 -0.22475 0.23540 0.67093
|
|
6 6S 0.00104 -0.01129 -0.05172 0.07238 0.25338
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00001
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 3S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
123 4S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00001
|
|
112 9D-2 0.00000 0.00001
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
122 3S 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
123 4S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00953
|
|
121 2S 0.00000 0.00000 0.00000 0.00000 0.01806
|
|
122 3S 0.00000 0.00000 0.00000 0.00000 0.01615
|
|
123 4S 0.00000 0.00000 0.00000 0.00000 0.00313
|
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 2S 0.06746
|
|
122 3S 0.08930 0.18796
|
|
123 4S 0.02075 0.06203 0.03179
|
|
124 5PX 0.00000 0.00000 0.00000 0.00001
|
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 6PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 5PZ 0.00001
|
|
127 6PX 0.00000 0.00031
|
|
128 6PY 0.00000 0.00000 0.00012
|
|
129 6PZ 0.00004 0.00000 0.00000 0.00022
|
|
130 7PX 0.00000 0.00031 0.00000 0.00000 0.00065
|
|
131 7PY 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
132 7PZ 0.00003 0.00000 0.00000 0.00028 0.00000
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 7PY 0.00029
|
|
132 7PZ 0.00000 0.00072
|
|
133 8D 0 0.00000 0.00000 0.00000
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 8D+2 0.00000
|
|
137 8D-2 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00001
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00001
|
|
142 9D-2 0.00000 0.00001
|
|
143 10F 0 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149
|
|
146 10F+2 0.00000
|
|
147 10F-2 0.00000 0.00000
|
|
148 10F+3 0.00000 0.00000 0.00000
|
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99932 0.99966 0.99966 0.00000
|
|
2 2S 0.95898 0.47949 0.47949 0.00000
|
|
3 3S 0.98092 0.49046 0.49046 0.00000
|
|
4 4S 0.33452 0.16726 0.16726 0.00000
|
|
5 5S 0.98037 0.49018 0.49018 0.00000
|
|
6 6S 0.36610 0.18305 0.18305 0.00000
|
|
7 7PX 2.04545 1.02272 1.02272 0.00000
|
|
8 7PY 2.04545 1.02272 1.02272 0.00000
|
|
9 7PZ 2.05356 1.02678 1.02678 0.00000
|
|
10 8PX -0.04734 -0.02367 -0.02367 0.00000
|
|
11 8PY -0.04734 -0.02367 -0.02367 0.00000
|
|
12 8PZ -0.04834 -0.02417 -0.02417 0.00000
|
|
13 9PX 0.27781 0.13891 0.13891 0.00000
|
|
14 9PY 0.27781 0.13891 0.13891 0.00000
|
|
15 9PZ 0.38045 0.19023 0.19023 0.00000
|
|
16 10PX 0.43832 0.21916 0.21916 0.00000
|
|
17 10PY 0.43832 0.21916 0.21916 0.00000
|
|
18 10PZ 0.72716 0.36358 0.36358 0.00000
|
|
19 11PX 0.09593 0.04796 0.04796 0.00000
|
|
20 11PY 0.09593 0.04796 0.04796 0.00000
|
|
21 11PZ 0.33268 0.16634 0.16634 0.00000
|
|
22 12D 0 -0.00006 -0.00003 -0.00003 0.00000
|
|
23 12D+1 0.01850 0.00925 0.00925 0.00000
|
|
24 12D-1 0.01850 0.00925 0.00925 0.00000
|
|
25 12D+2 0.01094 0.00547 0.00547 0.00000
|
|
26 12D-2 0.01094 0.00547 0.00547 0.00000
|
|
27 13D 0 0.00011 0.00005 0.00005 0.00000
|
|
28 13D+1 0.02440 0.01220 0.01220 0.00000
|
|
29 13D-1 0.02440 0.01220 0.01220 0.00000
|
|
30 13D+2 0.01426 0.00713 0.00713 0.00000
|
|
31 13D-2 0.01426 0.00713 0.00713 0.00000
|
|
32 14D 0 0.00002 0.00001 0.00001 0.00000
|
|
33 14D+1 0.00813 0.00407 0.00407 0.00000
|
|
34 14D-1 0.00813 0.00407 0.00407 0.00000
|
|
35 14D+2 0.00467 0.00234 0.00234 0.00000
|
|
36 14D-2 0.00467 0.00234 0.00234 0.00000
|
|
37 15F 0 0.00209 0.00105 0.00105 0.00000
|
|
38 15F+1 -0.00001 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.00001 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00105 0.00053 0.00053 0.00000
|
|
41 15F-2 0.00105 0.00053 0.00053 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00180 0.00090 0.00090 0.00000
|
|
44 16F 0 0.00090 0.00045 0.00045 0.00000
|
|
45 16F+1 0.00014 0.00007 0.00007 0.00000
|
|
46 16F-1 0.00014 0.00007 0.00007 0.00000
|
|
47 16F+2 0.00165 0.00082 0.00082 0.00000
|
|
48 16F-2 0.00165 0.00082 0.00082 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00098 0.00049 0.00049 0.00000
|
|
51 17G 0 0.00017 0.00009 0.00009 0.00000
|
|
52 17G+1 0.00008 0.00004 0.00004 0.00000
|
|
53 17G-1 0.00008 0.00004 0.00004 0.00000
|
|
54 17G+2 0.00006 0.00003 0.00003 0.00000
|
|
55 17G-2 0.00006 0.00003 0.00003 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00058 0.00029 0.00029 0.00000
|
|
58 17G+4 0.00005 0.00002 0.00002 0.00000
|
|
59 17G-4 0.00005 0.00002 0.00002 0.00000
|
|
60 2 H 1S 0.06110 0.03055 0.03055 0.00000
|
|
61 2S 0.28489 0.14245 0.14245 0.00000
|
|
62 3S 0.53322 0.26661 0.26661 0.00000
|
|
63 4S 0.13221 0.06611 0.06611 0.00000
|
|
64 5PX 0.00007 0.00003 0.00003 0.00000
|
|
65 5PY 0.00052 0.00026 0.00026 0.00000
|
|
66 5PZ 0.00034 0.00017 0.00017 0.00000
|
|
67 6PX 0.00080 0.00040 0.00040 0.00000
|
|
68 6PY 0.00539 0.00269 0.00269 0.00000
|
|
69 6PZ 0.00364 0.00182 0.00182 0.00000
|
|
70 7PX 0.00423 0.00212 0.00212 0.00000
|
|
71 7PY 0.00659 0.00329 0.00329 0.00000
|
|
72 7PZ 0.01130 0.00565 0.00565 0.00000
|
|
73 8D 0 0.00002 0.00001 0.00001 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00008 0.00004 0.00004 0.00000
|
|
76 8D+2 0.00004 0.00002 0.00002 0.00000
|
|
77 8D-2 0.00001 0.00001 0.00001 0.00000
|
|
78 9D 0 0.00045 0.00022 0.00022 0.00000
|
|
79 9D+1 0.00003 0.00002 0.00002 0.00000
|
|
80 9D-1 0.00065 0.00033 0.00033 0.00000
|
|
81 9D+2 0.00032 0.00016 0.00016 0.00000
|
|
82 9D-2 0.00053 0.00027 0.00027 0.00000
|
|
83 10F 0 0.00001 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00001 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
89 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.06110 0.03055 0.03055 0.00000
|
|
91 2S 0.28489 0.14245 0.14245 0.00000
|
|
92 3S 0.53322 0.26661 0.26661 0.00000
|
|
93 4S 0.13221 0.06611 0.06611 0.00000
|
|
94 5PX 0.00040 0.00020 0.00020 0.00000
|
|
95 5PY 0.00018 0.00009 0.00009 0.00000
|
|
96 5PZ 0.00034 0.00017 0.00017 0.00000
|
|
97 6PX 0.00424 0.00212 0.00212 0.00000
|
|
98 6PY 0.00195 0.00097 0.00097 0.00000
|
|
99 6PZ 0.00364 0.00182 0.00182 0.00000
|
|
100 7PX 0.00600 0.00300 0.00300 0.00000
|
|
101 7PY 0.00482 0.00241 0.00241 0.00000
|
|
102 7PZ 0.01130 0.00565 0.00565 0.00000
|
|
103 8D 0 0.00002 0.00001 0.00001 0.00000
|
|
104 8D+1 0.00006 0.00003 0.00003 0.00000
|
|
105 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
106 8D+2 0.00002 0.00001 0.00001 0.00000
|
|
107 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
108 9D 0 0.00045 0.00022 0.00022 0.00000
|
|
109 9D+1 0.00050 0.00025 0.00025 0.00000
|
|
110 9D-1 0.00019 0.00009 0.00009 0.00000
|
|
111 9D+2 0.00048 0.00024 0.00024 0.00000
|
|
112 9D-2 0.00037 0.00019 0.00019 0.00000
|
|
113 10F 0 0.00001 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00001 0.00001 0.00001 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
119 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.06110 0.03055 0.03055 0.00000
|
|
121 2S 0.28489 0.14245 0.14245 0.00000
|
|
122 3S 0.53322 0.26661 0.26661 0.00000
|
|
123 4S 0.13221 0.06611 0.06611 0.00000
|
|
124 5PX 0.00040 0.00020 0.00020 0.00000
|
|
125 5PY 0.00018 0.00009 0.00009 0.00000
|
|
126 5PZ 0.00034 0.00017 0.00017 0.00000
|
|
127 6PX 0.00424 0.00212 0.00212 0.00000
|
|
128 6PY 0.00195 0.00097 0.00097 0.00000
|
|
129 6PZ 0.00364 0.00182 0.00182 0.00000
|
|
130 7PX 0.00600 0.00300 0.00300 0.00000
|
|
131 7PY 0.00482 0.00241 0.00241 0.00000
|
|
132 7PZ 0.01130 0.00565 0.00565 0.00000
|
|
133 8D 0 0.00002 0.00001 0.00001 0.00000
|
|
134 8D+1 0.00006 0.00003 0.00003 0.00000
|
|
135 8D-1 0.00002 0.00001 0.00001 0.00000
|
|
136 8D+2 0.00002 0.00001 0.00001 0.00000
|
|
137 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
138 9D 0 0.00045 0.00022 0.00022 0.00000
|
|
139 9D+1 0.00050 0.00025 0.00025 0.00000
|
|
140 9D-1 0.00019 0.00009 0.00009 0.00000
|
|
141 9D+2 0.00048 0.00024 0.00024 0.00000
|
|
142 9D-2 0.00037 0.00019 0.00019 0.00000
|
|
143 10F 0 0.00001 0.00000 0.00000 0.00000
|
|
144 10F+1 0.00001 0.00001 0.00001 0.00000
|
|
145 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
146 10F+2 0.00001 0.00000 0.00000 0.00000
|
|
147 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
148 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
149 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 P 13.721107 0.379798 0.379798 0.379798
|
|
2 H 0.379798 0.719715 -0.026506 -0.026506
|
|
3 H 0.379798 -0.026506 0.719715 -0.026506
|
|
4 H 0.379798 -0.026506 -0.026506 0.719715
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 P 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.139501 0.000000
|
|
2 H -0.046500 0.000000
|
|
3 H -0.046500 0.000000
|
|
4 H -0.046500 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 55.5600
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.6568 Tot= 0.6568
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.8771 YY= -14.8771 ZZ= -17.2729
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7986 YY= 0.7986 ZZ= -1.5973
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -0.1650 ZZZ= -1.7140 XYY= 0.0000
|
|
XXY= 0.1650 XXZ= -0.1932 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1932 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -31.4040 YYYY= -31.4040 ZZZZ= -36.9197 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5968 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -10.4680 XXZZ= -10.9183 YYZZ= -10.9183
|
|
XXYZ= 0.5968 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.751352843320D+01 E-N=-8.507471263532D+02 KE= 3.424528992685D+02
|
|
Symmetry A' KE= 3.108729058917D+02
|
|
Symmetry A" KE= 3.157999337682D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.944663 106.213847
|
|
2 (A1)--O -7.487916 15.858382
|
|
3 (E)--O -5.381605 14.770571
|
|
4 (E)--O -5.381605 14.770571
|
|
5 (A1)--O -5.380629 14.789711
|
|
6 (A1)--O -0.853515 1.455311
|
|
7 (E)--O -0.519838 1.019425
|
|
8 (E)--O -0.519838 1.019425
|
|
9 (A1)--O -0.388900 1.329206
|
|
10 (A1)--V 0.112210 0.449291
|
|
11 (E)--V 0.137255 0.537532
|
|
12 (E)--V 0.137255 0.537532
|
|
13 (E)--V 0.227849 0.461078
|
|
14 (E)--V 0.227849 0.461078
|
|
15 (A1)--V 0.264042 0.641111
|
|
16 (E)--V 0.333455 0.618259
|
|
17 (E)--V 0.333455 0.618259
|
|
18 (A1)--V 0.334495 0.632153
|
|
19 (E)--V 0.372118 0.952696
|
|
20 (E)--V 0.372118 0.952696
|
|
21 (A1)--V 0.441205 1.165080
|
|
22 (A1)--V 0.506352 1.054182
|
|
23 (E)--V 0.603910 0.860313
|
|
24 (E)--V 0.603910 0.860313
|
|
25 (A2)--V 0.749001 0.897348
|
|
26 (E)--V 0.763099 0.886054
|
|
27 (E)--V 0.763099 0.886054
|
|
28 (E)--V 0.846187 1.281203
|
|
29 (E)--V 0.846187 1.281203
|
|
30 (A1)--V 0.935159 1.298995
|
|
31 (E)--V 0.956376 1.382601
|
|
32 (E)--V 0.956376 1.382601
|
|
33 (A1)--V 1.028739 1.249333
|
|
34 (E)--V 1.077468 1.826078
|
|
35 (E)--V 1.077468 1.826078
|
|
36 (A1)--V 1.087000 1.835443
|
|
37 (A1)--V 1.119816 1.980512
|
|
38 (A2)--V 1.220074 1.367396
|
|
39 (E)--V 1.239052 1.643867
|
|
40 (E)--V 1.239052 1.643867
|
|
41 (A1)--V 1.243005 1.816124
|
|
42 (E)--V 1.338564 1.966516
|
|
43 (E)--V 1.338564 1.966516
|
|
44 (A1)--V 1.363687 3.052164
|
|
45 (E)--V 1.378959 2.649738
|
|
46 (E)--V 1.378959 2.649738
|
|
47 (A1)--V 1.645343 2.151176
|
|
48 (E)--V 1.670522 2.338410
|
|
49 (E)--V 1.670522 2.338410
|
|
50 (E)--V 1.789011 2.299698
|
|
51 (E)--V 1.789011 2.299698
|
|
52 (E)--V 2.180412 2.402242
|
|
53 (E)--V 2.180412 2.402242
|
|
54 (E)--V 2.210979 2.537980
|
|
55 (E)--V 2.210979 2.537980
|
|
56 (A2)--V 2.226099 2.624153
|
|
57 (A1)--V 2.245931 5.129755
|
|
58 (A1)--V 2.444776 2.937033
|
|
59 (E)--V 2.475401 2.910327
|
|
60 (E)--V 2.475401 2.910327
|
|
61 (E)--V 2.490411 3.147474
|
|
62 (E)--V 2.490411 3.147474
|
|
63 (A2)--V 2.490905 2.668698
|
|
64 (A1)--V 2.539409 3.190594
|
|
65 (A1)--V 2.671629 3.258282
|
|
66 (E)--V 2.708263 3.230026
|
|
67 (E)--V 2.708263 3.230026
|
|
68 (A2)--V 2.819246 3.198925
|
|
69 (E)--V 2.831561 3.584622
|
|
70 (E)--V 2.831561 3.584622
|
|
71 (A1)--V 2.884299 3.967410
|
|
72 (A1)--V 2.887309 3.730962
|
|
73 (E)--V 2.902426 3.760776
|
|
74 (E)--V 2.902426 3.760776
|
|
75 (E)--V 3.049358 3.802172
|
|
76 (E)--V 3.049358 3.802172
|
|
77 (A1)--V 3.117500 3.697586
|
|
78 (E)--V 3.147958 3.723324
|
|
79 (E)--V 3.147958 3.723324
|
|
80 (A2)--V 3.166610 3.717009
|
|
81 (E)--V 3.197217 3.835212
|
|
82 (E)--V 3.197217 3.835212
|
|
83 (A1)--V 3.234796 3.741382
|
|
84 (E)--V 3.354442 4.093771
|
|
85 (E)--V 3.354442 4.093771
|
|
86 (A1)--V 3.665735 4.985195
|
|
87 (E)--V 3.726605 5.222077
|
|
88 (E)--V 3.726605 5.222077
|
|
89 (A1)--V 3.822348 4.780850
|
|
90 (E)--V 3.847193 4.840779
|
|
91 (E)--V 3.847193 4.840779
|
|
92 (E)--V 4.004089 4.763934
|
|
93 (E)--V 4.004089 4.763934
|
|
94 (A1)--V 4.158361 5.444047
|
|
95 (A2)--V 4.159801 4.713067
|
|
96 (E)--V 4.233575 5.279827
|
|
97 (E)--V 4.233575 5.279827
|
|
98 (E)--V 6.085759 6.351243
|
|
99 (E)--V 6.085759 6.351243
|
|
100 (A2)--V 6.106060 6.339874
|
|
101 (E)--V 6.120891 6.442971
|
|
102 (E)--V 6.120891 6.442971
|
|
103 (A1)--V 6.153932 6.452374
|
|
104 (A2)--V 6.208164 6.517863
|
|
105 (A1)--V 6.279759 8.571234
|
|
106 (E)--V 6.380615 7.826340
|
|
107 (E)--V 6.380615 7.826340
|
|
108 (E)--V 6.494131 6.805009
|
|
109 (E)--V 6.494131 6.805009
|
|
110 (E)--V 6.649633 7.720720
|
|
111 (E)--V 6.649633 7.720720
|
|
112 (A1)--V 6.780855 7.536405
|
|
113 (A1)--V 6.828950 7.395934
|
|
114 (E)--V 6.851951 7.397280
|
|
115 (E)--V 6.851951 7.397280
|
|
116 (A1)--V 7.175611 8.189275
|
|
117 (A2)--V 7.176577 7.723823
|
|
118 (E)--V 7.176786 7.736153
|
|
119 (E)--V 7.176786 7.736153
|
|
120 (E)--V 7.270046 8.262334
|
|
121 (E)--V 7.270046 8.262334
|
|
122 (A1)--V 7.940185 9.393850
|
|
123 (E)--V 7.982458 9.381311
|
|
124 (E)--V 7.982458 9.381311
|
|
125 (E)--V 8.231453 8.912352
|
|
126 (E)--V 8.231453 8.912352
|
|
127 (A2)--V 8.245095 8.965027
|
|
128 (E)--V 8.301476 8.802450
|
|
129 (E)--V 8.301476 8.802450
|
|
130 (A1)--V 8.327030 9.084580
|
|
131 (E)--V 8.351880 9.131003
|
|
132 (E)--V 8.351880 9.131003
|
|
133 (A1)--V 8.553466 9.090224
|
|
134 (A2)--V 8.560809 9.124612
|
|
135 (E)--V 8.562104 9.176348
|
|
136 (E)--V 8.562104 9.176348
|
|
137 (E)--V 8.894135 9.412682
|
|
138 (E)--V 8.894135 9.412682
|
|
139 (A2)--V 8.902155 9.406641
|
|
140 (A1)--V 9.028889 9.681714
|
|
141 (E)--V 9.159533 9.730794
|
|
142 (E)--V 9.159533 9.730794
|
|
143 (E)--V 9.386483 10.146294
|
|
144 (E)--V 9.386483 10.146294
|
|
145 (A1)--V 9.414165 10.195815
|
|
146 (A1)--V 9.748740 12.407694
|
|
147 (E)--V 10.707641 13.030143
|
|
148 (E)--V 10.707641 13.030143
|
|
149 (A1)--V 16.042736 25.266047
|
|
Total kinetic energy from orbitals= 3.424528992685D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 P(31) 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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 16:57:44 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H3P1\LOOS\30-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.42205572
|
|
,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2,
|
|
122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.492
|
|
0949\MP2=-342.6742408\MP3=-342.6975637\PUHF=-342.4920949\PMP2-0=-342.6
|
|
742408\MP4SDQ=-342.7001134\CCSD=-342.700313\CCSD(T)=-342.7079389\RMSD=
|
|
1.730e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
|
|
|
|
|
|
IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE
|
|
BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW
|
|
THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST,
|
|
EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS.
|
|
-- MAX PLANCK, 1931
|
|
Job cpu time: 0 days 0 hours 4 minutes 51.0 seconds.
|
|
File lengths (MBytes): RWF= 468 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 16:57:44 2019.
|