8499 lines
571 KiB
Plaintext
8499 lines
571 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=PH2.inp
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Output=PH2.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49818.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49819.
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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 16:36:27 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 = 2
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P
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.42692
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A 45.79312
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 31 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250
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NucSpn= 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 1.1316000 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 16:36:27 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.000000
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2 1 0 1.022856 0.000000 0.994923
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3 1 0 -1.022856 0.000000 0.994923
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 P 0.000000
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2 H 1.426922 0.000000
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3 H 1.426922 2.045712 0.000000
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Stoichiometry H2P(2)
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Framework group C2V[C2(P),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 15 0 0.000000 0.000000 0.117050
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2 1 0 0.000000 1.022856 -0.877873
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3 1 0 0.000000 -1.022856 -0.877873
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---------------------------------------------------------------------
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Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
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Leave Link 202 at Sat Mar 30 16:36:28 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 91 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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 0.221191969699
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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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 1.932917291972 -1.658939772743
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 0.000000000000 -1.932917291972 -1.658939772743
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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 0.000000000000 -1.932917291972 -1.658939772743
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0.7977000000D+00 0.1000000000D+01
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|
Atom H3 Shell 30 S 1 bf 92 - 92 0.000000000000 -1.932917291972 -1.658939772743
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 0.000000000000 -1.932917291972 -1.658939772743
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0.8989000000D-01 0.1000000000D+01
|
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|
Atom H3 Shell 32 P 1 bf 94 - 96 0.000000000000 -1.932917291972 -1.658939772743
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 -1.932917291972 -1.658939772743
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 -1.932917291972 -1.658939772743
|
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0.2920000000D+00 0.1000000000D+01
|
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Atom H3 Shell 35 D 1 bf 103 - 107 0.000000000000 -1.932917291972 -1.658939772743
|
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0.2062000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 36 D 1 bf 108 - 112 0.000000000000 -1.932917291972 -1.658939772743
|
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0.6620000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 37 F 1 bf 113 - 119 0.000000000000 -1.932917291972 -1.658939772743
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0.1397000000D+01 0.1000000000D+01
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There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 44 symmetry adapted basis functions of A1 symmetry.
|
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There are 17 symmetry adapted basis functions of A2 symmetry.
|
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There are 24 symmetry adapted basis functions of B1 symmetry.
|
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There are 34 symmetry adapted basis functions of B2 symmetry.
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119 basis functions, 208 primitive gaussians, 144 cartesian basis functions
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9 alpha electrons 8 beta electrons
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nuclear repulsion energy 11.3842458882 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
|
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|
Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
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Leave Link 301 at Sat Mar 30 16:36:28 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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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= 119 RedAO= T EigKep= 4.48D-04 NBF= 44 17 24 34
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 24 34
|
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|
Leave Link 302 at Sat Mar 30 16:36:28 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Sat Mar 30 16:36:28 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= -341.557418650838
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2)
|
||
|
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1)
|
||
|
(B1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2)
|
||
|
(B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2)
|
||
|
(B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1)
|
||
|
(B1) (A2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2)
|
||
|
(B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2)
|
||
|
(B1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1)
|
||
|
(B2) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B1) (A1)
|
||
|
(B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1)
|
||
|
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 2-B1.
|
||
|
Leave Link 401 at Sat Mar 30 16:36:28 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=32044790.
|
||
|
IVT= 82890 IEndB= 82890 NGot= 33554432 MDV= 20552206
|
||
|
LenX= 20552206 LenY= 20531029
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -341.859490479734
|
||
|
DIIS: error= 7.72D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -341.859490479734 IErMin= 1 ErrMin= 7.72D-02
|
||
|
ErrMax= 7.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.23D-01
|
||
|
IDIUse=3 WtCom= 2.28D-01 WtEn= 7.72D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.252 Goal= None Shift= 0.000
|
||
|
GapD= 0.252 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.25D-03 MaxDP=5.20D-02 OVMax= 5.09D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -341.871967222088 Delta-E= -0.012476742355 Rises=F Damp=T
|
||
|
DIIS: error= 3.79D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -341.871967222088 IErMin= 2 ErrMin= 3.79D-02
|
||
|
ErrMax= 3.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-02 BMatP= 1.23D-01
|
||
|
IDIUse=3 WtCom= 6.21D-01 WtEn= 3.79D-01
|
||
|
Coeff-Com: -0.955D+00 0.195D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.593D+00 0.159D+01
|
||
|
Gap= 0.227 Goal= None Shift= 0.000
|
||
|
RMSDP=7.37D-04 MaxDP=1.95D-02 DE=-1.25D-02 OVMax= 2.19D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -341.885233195142 Delta-E= -0.013265973054 Rises=F Damp=F
|
||
|
DIIS: error= 3.51D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -341.885233195142 IErMin= 3 ErrMin= 3.51D-03
|
||
|
ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 2.98D-02
|
||
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02
|
||
|
Coeff-Com: -0.154D+00 0.303D+00 0.851D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.149D+00 0.293D+00 0.856D+00
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=1.45D-04 MaxDP=1.44D-02 DE=-1.33D-02 OVMax= 1.55D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -341.885473501260 Delta-E= -0.000240306118 Rises=F Damp=F
|
||
|
DIIS: error= 9.34D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -341.885473501260 IErMin= 4 ErrMin= 9.34D-04
|
||
|
ErrMax= 9.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 1.36D-04
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.34D-03
|
||
|
Coeff-Com: 0.157D-01-0.345D-01-0.208D+00 0.123D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.155D-01-0.342D-01-0.206D+00 0.122D+01
|
||
|
Gap= 0.228 Goal= None Shift= 0.000
|
||
|
RMSDP=4.05D-05 MaxDP=1.90D-03 DE=-2.40D-04 OVMax= 4.51D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -341.885502882268 Delta-E= -0.000029381008 Rises=F Damp=F
|
||
|
DIIS: error= 2.27D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -341.885502882268 IErMin= 5 ErrMin= 2.27D-04
|
||
|
ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 1.19D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
|
||
|
Coeff-Com: -0.680D-02 0.139D-01-0.473D-02-0.127D+00 0.112D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.678D-02 0.139D-01-0.472D-02-0.127D+00 0.112D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=9.87D-06 MaxDP=2.39D-04 DE=-2.94D-05 OVMax= 9.25D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -341.885504659213 Delta-E= -0.000001776945 Rises=F Damp=F
|
||
|
DIIS: error= 5.80D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -341.885504659213 IErMin= 6 ErrMin= 5.80D-05
|
||
|
ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-08 BMatP= 7.36D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.480D-03-0.622D-03-0.346D-02-0.390D-01-0.650D-01 0.111D+01
|
||
|
Coeff: 0.480D-03-0.622D-03-0.346D-02-0.390D-01-0.650D-01 0.111D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=3.36D-06 MaxDP=9.99D-05 DE=-1.78D-06 OVMax= 3.29D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -341.885504835521 Delta-E= -0.000000176308 Rises=F Damp=F
|
||
|
DIIS: error= 8.84D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -341.885504835521 IErMin= 7 ErrMin= 8.84D-06
|
||
|
ErrMax= 8.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-09 BMatP= 5.54D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.417D-04-0.157D-03 0.154D-03 0.548D-02-0.537D-01 0.230D-01
|
||
|
Coeff-Com: 0.103D+01
|
||
|
Coeff: 0.417D-04-0.157D-03 0.154D-03 0.548D-02-0.537D-01 0.230D-01
|
||
|
Coeff: 0.103D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=7.45D-07 MaxDP=3.13D-05 DE=-1.76D-07 OVMax= 4.38D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -341.885504841434 Delta-E= -0.000000005913 Rises=F Damp=F
|
||
|
DIIS: error= 2.74D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -341.885504841434 IErMin= 8 ErrMin= 2.74D-06
|
||
|
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.51D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.969D-05-0.262D-04 0.625D-04 0.217D-02 0.768D-02-0.629D-01
|
||
|
Coeff-Com: -0.118D+00 0.117D+01
|
||
|
Coeff: 0.969D-05-0.262D-04 0.625D-04 0.217D-02 0.768D-02-0.629D-01
|
||
|
Coeff: -0.118D+00 0.117D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=2.38D-07 MaxDP=5.87D-06 DE=-5.91D-09 OVMax= 1.34D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -341.885504841785 Delta-E= -0.000000000351 Rises=F Damp=F
|
||
|
DIIS: error= 3.96D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -341.885504841785 IErMin= 9 ErrMin= 3.96D-07
|
||
|
ErrMax= 3.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-12 BMatP= 1.07D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.246D-04-0.453D-04-0.138D-04-0.621D-03 0.166D-04 0.134D-01
|
||
|
Coeff-Com: -0.117D-01-0.221D+00 0.122D+01
|
||
|
Coeff: 0.246D-04-0.453D-04-0.138D-04-0.621D-03 0.166D-04 0.134D-01
|
||
|
Coeff: -0.117D-01-0.221D+00 0.122D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=3.27D-08 MaxDP=8.05D-07 DE=-3.51D-10 OVMax= 2.19D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -341.885504841794 Delta-E= -0.000000000009 Rises=F Damp=F
|
||
|
DIIS: error= 1.44D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -341.885504841794 IErMin=10 ErrMin= 1.44D-07
|
||
|
ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 2.88D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.335D-05-0.752D-05 0.252D-04 0.655D-04-0.211D-03-0.804D-03
|
||
|
Coeff-Com: 0.416D-02 0.151D-01-0.252D+00 0.123D+01
|
||
|
Coeff: 0.335D-05-0.752D-05 0.252D-04 0.655D-04-0.211D-03-0.804D-03
|
||
|
Coeff: 0.416D-02 0.151D-01-0.252D+00 0.123D+01
|
||
|
Gap= 0.229 Goal= None Shift= 0.000
|
||
|
RMSDP=5.40D-09 MaxDP=3.89D-07 DE=-8.75D-12 OVMax= 6.80D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -341.885504842 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.54D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.418539816621D+02 PE=-8.372607776559D+02 EE= 1.421370452638D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Sat Mar 30 16:36:31 2019, MaxMem= 33554432 cpu: 3.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
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 4.92D-04
|
||
|
Largest core mixing into a valence orbital is 1.48D-04
|
||
|
Largest valence mixing into a core orbital is 5.16D-04
|
||
|
Largest core mixing into a valence orbital is 1.55D-04
|
||
|
Range of M.O.s used for correlation: 6 119
|
||
|
NBasis= 119 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||
|
NROrb= 114 NOA= 4 NOB= 3 NVA= 110 NVB= 111
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.17339114D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.17147806D+02
|
||
|
|
||
|
Singles contribution to E2= -0.3023658240D-02
|
||
|
Leave Link 801 at Sat Mar 30 16:36:33 2019, MaxMem= 33554432 cpu: 1.6
|
||
|
(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= 32924961
|
||
|
LASXX= 726119 LTotXX= 726119 LenRXX= 1475466
|
||
|
LTotAB= 749347 MaxLAS= 3213888 LenRXY= 0
|
||
|
NonZer= 2201585 LenScr= 3932160 LnRSAI= 3213888
|
||
|
LnScr1= 5308416 LExtra= 0 Total= 13929930
|
||
|
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= 3 LenV= 32924961
|
||
|
LASXX= 553354 LTotXX= 553354 LenRXX= 1085305
|
||
|
LTotAB= 531951 MaxLAS= 2410416 LenRXY= 0
|
||
|
NonZer= 1638659 LenScr= 2949120 LnRSAI= 2410416
|
||
|
LnScr1= 4325376 LExtra= 0 Total= 10770217
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(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 = 0.9013902890D-02 E2= -0.1802780882D-01
|
||
|
alpha-beta T2 = 0.5200956955D-01 E2= -0.1258626216D+00
|
||
|
beta-beta T2 = 0.3371784288D-02 E2= -0.7125556624D-02
|
||
|
ANorm= 0.1033000967D+01
|
||
|
E2 = -0.1540396453D+00 EUMP2 = -0.34203954448707D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.34188550484D+03 E(PMP2)= -0.34203954449D+03
|
||
|
Leave Link 804 at Sat Mar 30 16:36:41 2019, MaxMem= 33554432 cpu: 7.8
|
||
|
(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.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=31963464.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
MP4(R+Q)= 0.25675974D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.0139335D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1497359337
|
||
|
E3= -0.21291998D-01 EROMP3= -0.34206083648D+03
|
||
|
E4(SDQ)= -0.22167315D-02 ROMP4(SDQ)= -0.34206305322D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.14960864 E(Corr)= -342.03511348
|
||
|
NORM(A)= 0.10307601D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 2.0510160D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1537827281
|
||
|
DE(Corr)= -0.17036655 E(CORR)= -342.05587139 Delta=-2.08D-02
|
||
|
NORM(A)= 0.10328114D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.7619587D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1686405979
|
||
|
DE(Corr)= -0.17136885 E(CORR)= -342.05687369 Delta=-1.00D-03
|
||
|
NORM(A)= 0.10417800D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.8676477D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776057291
|
||
|
DE(Corr)= -0.17515474 E(CORR)= -342.06065958 Delta=-3.79D-03
|
||
|
NORM(A)= 0.10485819D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.5224956D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1768821242
|
||
|
DE(Corr)= -0.17760279 E(CORR)= -342.06310763 Delta=-2.45D-03
|
||
|
NORM(A)= 0.10481223D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.7322813D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776281270
|
||
|
DE(Corr)= -0.17742742 E(CORR)= -342.06293227 Delta= 1.75D-04
|
||
|
NORM(A)= 0.10487243D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 4.4784864D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776161084
|
||
|
DE(Corr)= -0.17762004 E(CORR)= -342.06312488 Delta=-1.93D-04
|
||
|
NORM(A)= 0.10487155D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.4545491D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776175988
|
||
|
DE(Corr)= -0.17761697 E(CORR)= -342.06312181 Delta= 3.07D-06
|
||
|
NORM(A)= 0.10487159D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 5.3861317D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776171235
|
||
|
DE(Corr)= -0.17761723 E(CORR)= -342.06312207 Delta=-2.59D-07
|
||
|
NORM(A)= 0.10487158D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 1.9224073D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776173108
|
||
|
DE(Corr)= -0.17761723 E(CORR)= -342.06312208 Delta=-6.43D-09
|
||
|
NORM(A)= 0.10487159D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3.
|
||
|
Norm of the A-vectors is 6.5402504D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1776172953
|
||
|
DE(Corr)= -0.17761731 E(CORR)= -342.06312215 Delta=-7.62D-08
|
||
|
NORM(A)= 0.10487158D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-7.62D-08 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 5.01D-02
|
||
|
Time for triples= 99.60 seconds.
|
||
|
T4(CCSD)= -0.66238939D-02
|
||
|
T5(CCSD)= 0.56469535D-04
|
||
|
CCSD(T)= -0.34206968958D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sat Mar 30 16:45:33 2019, MaxMem= 33554432 cpu: 110.3
|
||
|
(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) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B1) (B2)
|
||
|
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1)
|
||
|
(A1) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1)
|
||
|
(B1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (A1) (B2)
|
||
|
(B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1)
|
||
|
(B2) (A1) (B1) (A2) (B1) (A1) (A1) (B1) (A2) (B2)
|
||
|
(A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2)
|
||
|
(B1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1)
|
||
|
(B2) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1)
|
||
|
(B2) (A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1)
|
||
|
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1)
|
||
|
The electronic state is 2-B1.
|
||
|
Alpha occ. eigenvalues -- -79.95924 -7.50193 -5.40606 -5.39238 -5.39160
|
||
|
Alpha occ. eigenvalues -- -0.85096 -0.52662 -0.43596 -0.36530
|
||
|
Alpha virt. eigenvalues -- 0.11982 0.13230 0.22615 0.23367 0.26381
|
||
|
Alpha virt. eigenvalues -- 0.28811 0.32427 0.32840 0.33053 0.36967
|
||
|
Alpha virt. eigenvalues -- 0.41629 0.55994 0.60685 0.75850 0.79906
|
||
|
Alpha virt. eigenvalues -- 0.80391 0.82026 0.87075 0.92222 1.01728
|
||
|
Alpha virt. eigenvalues -- 1.06756 1.07410 1.07467 1.12568 1.15135
|
||
|
Alpha virt. eigenvalues -- 1.18487 1.23098 1.25337 1.26885 1.27669
|
||
|
Alpha virt. eigenvalues -- 1.31038 1.35294 1.37549 1.65010 1.66939
|
||
|
Alpha virt. eigenvalues -- 1.76451 2.05157 2.16131 2.17341 2.25895
|
||
|
Alpha virt. eigenvalues -- 2.29031 2.33275 2.38437 2.43746 2.45508
|
||
|
Alpha virt. eigenvalues -- 2.65064 2.67492 2.78258 2.78305 2.80845
|
||
|
Alpha virt. eigenvalues -- 2.86293 2.87299 2.87314 2.87741 2.88522
|
||
|
Alpha virt. eigenvalues -- 2.97750 3.01235 3.03454 3.04405 3.06506
|
||
|
Alpha virt. eigenvalues -- 3.10354 3.10372 3.13345 3.18815 3.19433
|
||
|
Alpha virt. eigenvalues -- 3.28163 3.71939 3.76186 3.81330 3.84413
|
||
|
Alpha virt. eigenvalues -- 3.85752 3.96947 4.08189 4.19600 5.49959
|
||
|
Alpha virt. eigenvalues -- 6.09339 6.09513 6.10696 6.14308 6.30156
|
||
|
Alpha virt. eigenvalues -- 6.31928 6.40637 6.45571 6.65669 6.68565
|
||
|
Alpha virt. eigenvalues -- 6.80293 6.81588 7.00297 7.05739 7.15818
|
||
|
Alpha virt. eigenvalues -- 7.20377 7.91360 7.94431 8.22533 8.23193
|
||
|
Alpha virt. eigenvalues -- 8.23631 8.26457 8.29526 8.38622 8.39021
|
||
|
Alpha virt. eigenvalues -- 8.49852 8.85012 8.90688 8.91242 8.99829
|
||
|
Alpha virt. eigenvalues -- 9.34657 9.35590 9.82912 10.63694 14.86722
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -79.95924 -7.50193 -5.40606 -5.39238 -5.39160
|
||
|
1 1 P 1S 1.00040 0.27218 0.00000 -0.00146 0.00000
|
||
|
2 2S -0.00511 -0.49168 0.00000 0.00374 0.00000
|
||
|
3 3S -0.00285 0.54718 0.00000 -0.00300 0.00000
|
||
|
4 4S -0.00093 -0.03659 0.00000 -0.00319 0.00000
|
||
|
5 5S 0.00042 0.01206 0.00000 0.00379 0.00000
|
||
|
6 6S -0.00015 -0.00166 0.00000 0.00089 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 1.02290
|
||
|
8 7PY 0.00000 0.00000 1.02290 0.00000 0.00000
|
||
|
9 7PZ -0.00011 0.00538 0.00000 1.02288 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.13352
|
||
|
11 8PY 0.00000 0.00000 0.13330 0.00000 0.00000
|
||
|
12 8PZ -0.00005 0.00129 0.00000 0.13255 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02001
|
||
|
14 9PY 0.00000 0.00000 0.02012 0.00000 0.00000
|
||
|
15 9PZ 0.00020 0.00038 0.00000 0.01976 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00146
|
||
|
17 10PY 0.00000 0.00000 -0.00455 0.00000 0.00000
|
||
|
18 10PZ -0.00007 -0.00254 0.00000 -0.00385 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00065
|
||
|
20 11PY 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
21 11PZ 0.00003 0.00026 0.00000 0.00031 0.00000
|
||
|
22 12D 0 0.00002 0.00039 0.00000 0.00029 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
24 12D-1 0.00000 0.00000 0.00126 0.00000 0.00000
|
||
|
25 12D+2 -0.00002 -0.00053 0.00000 -0.00045 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00002 -0.00023 0.00000 0.00143 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00108
|
||
|
29 13D-1 0.00000 0.00000 0.00147 0.00000 0.00000
|
||
|
30 13D+2 0.00006 -0.00034 0.00000 0.00014 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00001 0.00051 0.00000 -0.00157 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00140
|
||
|
34 14D-1 0.00000 0.00000 -0.00105 0.00000 0.00000
|
||
|
35 14D+2 0.00001 -0.00008 0.00000 -0.00026 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00010 0.00000 -0.00006 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
39 15F-1 0.00000 0.00000 -0.00051 0.00000 0.00000
|
||
|
40 15F+2 0.00002 0.00036 0.00000 0.00030 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 0.00009
|
||
|
43 15F-3 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
44 16F 0 -0.00002 0.00003 0.00000 -0.00030 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00022
|
||
|
46 16F-1 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
47 16F+2 -0.00006 0.00003 0.00000 -0.00005 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 0.00007
|
||
|
50 16F-3 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
51 17G 0 0.00002 -0.00002 0.00000 0.00004 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
53 17G-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
54 17G+2 0.00002 -0.00001 0.00000 -0.00009 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 -0.00010
|
||
|
57 17G-3 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
58 17G+4 -0.00001 0.00002 0.00000 -0.00003 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00002 -0.00007 0.00009 -0.00012 0.00000
|
||
|
61 2S 0.00003 -0.00008 0.00050 -0.00031 0.00000
|
||
|
62 3S 0.00001 -0.00265 0.00306 -0.00237 0.00000
|
||
|
63 4S 0.00003 0.00033 0.00001 -0.00008 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
65 5PY 0.00002 -0.00002 -0.00002 0.00001 0.00000
|
||
|
66 5PZ -0.00002 0.00003 0.00004 -0.00006 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
68 6PY -0.00005 0.00011 -0.00036 0.00031 0.00000
|
||
|
69 6PZ 0.00006 -0.00016 0.00032 -0.00008 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
71 7PY -0.00001 0.00077 -0.00072 0.00089 0.00000
|
||
|
72 7PZ 0.00002 -0.00072 0.00082 -0.00041 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00005 -0.00003 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
75 8D-1 0.00000 0.00004 -0.00011 0.00009 0.00000
|
||
|
76 8D+2 0.00000 0.00002 -0.00005 0.00003 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
78 9D 0 0.00002 -0.00009 0.00001 0.00018 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
80 9D-1 -0.00006 0.00013 -0.00018 0.00011 0.00000
|
||
|
81 9D+2 -0.00002 0.00004 -0.00009 0.00024 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
83 10F 0 0.00000 0.00002 -0.00001 0.00004 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
85 10F-1 -0.00001 0.00008 -0.00004 -0.00001 0.00000
|
||
|
86 10F+2 -0.00001 0.00008 -0.00004 0.00006 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
89 10F-3 0.00000 -0.00003 0.00001 -0.00005 0.00000
|
||
|
90 3 H 1S -0.00002 -0.00007 -0.00009 -0.00012 0.00000
|
||
|
91 2S 0.00003 -0.00008 -0.00050 -0.00031 0.00000
|
||
|
92 3S 0.00001 -0.00265 -0.00306 -0.00237 0.00000
|
||
|
93 4S 0.00003 0.00033 -0.00001 -0.00008 0.00000
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
95 5PY -0.00002 0.00002 -0.00002 -0.00001 0.00000
|
||
|
96 5PZ -0.00002 0.00003 -0.00004 -0.00006 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
98 6PY 0.00005 -0.00011 -0.00036 -0.00031 0.00000
|
||
|
99 6PZ 0.00006 -0.00016 -0.00032 -0.00008 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00019
|
||
|
101 7PY 0.00001 -0.00077 -0.00072 -0.00089 0.00000
|
||
|
102 7PZ 0.00002 -0.00072 -0.00082 -0.00041 0.00000
|
||
|
103 8D 0 0.00000 0.00000 -0.00005 -0.00003 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
105 8D-1 0.00000 -0.00004 -0.00011 -0.00009 0.00000
|
||
|
106 8D+2 0.00000 0.00002 0.00005 0.00003 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
108 9D 0 0.00002 -0.00009 -0.00001 0.00018 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
110 9D-1 0.00006 -0.00013 -0.00018 -0.00011 0.00000
|
||
|
111 9D+2 -0.00002 0.00004 0.00009 0.00024 0.00000
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
113 10F 0 0.00000 0.00002 0.00001 0.00004 0.00000
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
115 10F-1 0.00001 -0.00008 -0.00004 0.00001 0.00000
|
||
|
116 10F+2 -0.00001 0.00008 0.00004 0.00006 0.00000
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
119 10F-3 0.00000 0.00003 0.00001 0.00005 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
||
|
Eigenvalues -- -0.85096 -0.52662 -0.43596 -0.36530 0.11982
|
||
|
1 1 P 1S 0.06333 0.00000 0.03280 0.00000 0.02637
|
||
|
2 2S -0.12513 0.00000 -0.06627 0.00000 -0.05487
|
||
|
3 3S 0.34018 0.00000 0.18573 0.00000 0.15023
|
||
|
4 4S 0.20971 0.00000 0.12511 0.00000 -0.03933
|
||
|
5 5S 0.50580 0.00000 0.31148 0.00000 0.47477
|
||
|
6 6S 0.15991 0.00000 0.28528 0.00000 3.18093
|
||
|
7 7PX 0.00000 0.00000 0.00000 -0.23568 0.00000
|
||
|
8 7PY 0.00000 -0.17307 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.05173 0.00000 -0.19021 0.00000 0.06667
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.01012 0.00000
|
||
|
11 8PY 0.00000 -0.00953 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00443 0.00000 -0.00833 0.00000 0.00774
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.30997 0.00000
|
||
|
14 9PY 0.00000 0.21669 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.05788 0.00000 0.24493 0.00000 -0.08287
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.51828 0.00000
|
||
|
17 10PY 0.00000 0.26556 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.04745 0.00000 0.35506 0.00000 -0.66898
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.29566 0.00000
|
||
|
20 11PY 0.00000 0.06797 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.00278 0.00000 0.16377 0.00000 -1.63778
|
||
|
22 12D 0 0.00392 0.00000 -0.01587 0.00000 0.21395
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -0.01284 0.00000
|
||
|
24 12D-1 0.00000 -0.03546 0.00000 0.00000 0.00000
|
||
|
25 12D+2 -0.00357 0.00000 0.02455 0.00000 -0.24176
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00646 0.00000 -0.01259 0.00000 0.00205
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.00454 0.00000
|
||
|
29 13D-1 0.00000 -0.05454 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.01451 0.00000 0.02037 0.00000 -0.00947
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00469 0.00000 -0.00850 0.00000 -0.00232
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.00359 0.00000
|
||
|
34 14D-1 0.00000 -0.03716 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.00852 0.00000 0.01353 0.00000 0.00943
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00162 0.00000 -0.00232 0.00000 0.00337
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.00738 0.00000
|
||
|
39 15F-1 0.00000 0.00257 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00507 0.00000 -0.00455 0.00000 0.09521
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00604 0.00000
|
||
|
43 15F-3 0.00000 -0.00113 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00208 0.00000 -0.00217 0.00000 0.00318
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.00247 0.00000
|
||
|
46 16F-1 0.00000 0.00835 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00649 0.00000 -0.00560 0.00000 -0.00246
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00218 0.00000
|
||
|
50 16F-3 0.00000 -0.00403 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.00130 0.00000 0.00073 0.00000 -0.00129
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00028 0.00000
|
||
|
53 17G-1 0.00000 -0.00020 0.00000 0.00000 0.00000
|
||
|
54 17G+2 -0.00208 0.00000 0.00094 0.00000 -0.00817
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
57 17G-3 0.00000 0.00115 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00065 0.00000 -0.00028 0.00000 0.00105
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.03451 0.05066 -0.03104 0.00000 -0.00471
|
||
|
61 2S 0.09020 0.13564 -0.08194 0.00000 -0.02288
|
||
|
62 3S 0.12971 0.23604 -0.14772 0.00000 -0.42008
|
||
|
63 4S 0.02424 0.10250 -0.07102 0.00000 -2.15287
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00163 0.00000
|
||
|
65 5PY -0.00186 -0.00123 0.00116 0.00000 0.00297
|
||
|
66 5PZ 0.00167 0.00212 0.00007 0.00000 -0.00130
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00752 0.00000
|
||
|
68 6PY -0.00825 -0.00649 0.00647 0.00000 -0.03274
|
||
|
69 6PZ 0.00707 0.01016 -0.00091 0.00000 0.01722
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.01315 0.00000
|
||
|
71 7PY -0.01103 -0.01135 0.00854 0.00000 0.27956
|
||
|
72 7PZ 0.01005 0.01888 0.00056 0.00000 -0.20039
|
||
|
73 8D 0 0.00012 0.00039 0.00018 0.00000 0.00039
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00036 0.00000
|
||
|
75 8D-1 -0.00060 -0.00083 0.00022 0.00000 -0.00272
|
||
|
76 8D+2 -0.00037 -0.00032 0.00030 0.00000 -0.00246
|
||
|
77 8D-2 0.00000 0.00000 0.00000 -0.00040 0.00000
|
||
|
78 9D 0 0.00031 0.00140 0.00102 0.00000 -0.00450
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00202 0.00000
|
||
|
80 9D-1 -0.00218 -0.00213 0.00056 0.00000 0.02103
|
||
|
81 9D+2 -0.00125 -0.00004 0.00116 0.00000 0.01817
|
||
|
82 9D-2 0.00000 0.00000 0.00000 -0.00197 0.00000
|
||
|
83 10F 0 -0.00010 0.00012 0.00011 0.00000 0.00006
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
85 10F-1 -0.00004 0.00000 -0.00016 0.00000 0.00054
|
||
|
86 10F+2 -0.00018 0.00020 0.00007 0.00000 0.00104
|
||
|
87 10F-2 0.00000 0.00000 0.00000 -0.00029 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
89 10F-3 0.00010 -0.00020 -0.00009 0.00000 -0.00068
|
||
|
90 3 H 1S 0.03451 -0.05066 -0.03104 0.00000 -0.00471
|
||
|
91 2S 0.09020 -0.13564 -0.08194 0.00000 -0.02288
|
||
|
92 3S 0.12971 -0.23604 -0.14772 0.00000 -0.42008
|
||
|
93 4S 0.02424 -0.10250 -0.07102 0.00000 -2.15287
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00163 0.00000
|
||
|
95 5PY 0.00186 -0.00123 -0.00116 0.00000 -0.00297
|
||
|
96 5PZ 0.00167 -0.00212 0.00007 0.00000 -0.00130
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00752 0.00000
|
||
|
98 6PY 0.00825 -0.00649 -0.00647 0.00000 0.03274
|
||
|
99 6PZ 0.00707 -0.01016 -0.00091 0.00000 0.01722
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.01315 0.00000
|
||
|
101 7PY 0.01103 -0.01135 -0.00854 0.00000 -0.27956
|
||
|
102 7PZ 0.01005 -0.01888 0.00056 0.00000 -0.20039
|
||
|
103 8D 0 0.00012 -0.00039 0.00018 0.00000 0.00039
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00036 0.00000
|
||
|
105 8D-1 0.00060 -0.00083 -0.00022 0.00000 0.00272
|
||
|
106 8D+2 -0.00037 0.00032 0.00030 0.00000 -0.00246
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00040 0.00000
|
||
|
108 9D 0 0.00031 -0.00140 0.00102 0.00000 -0.00450
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00202 0.00000
|
||
|
110 9D-1 0.00218 -0.00213 -0.00056 0.00000 -0.02103
|
||
|
111 9D+2 -0.00125 0.00004 0.00116 0.00000 0.01817
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00197 0.00000
|
||
|
113 10F 0 -0.00010 -0.00012 0.00011 0.00000 0.00006
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
115 10F-1 0.00004 0.00000 0.00016 0.00000 -0.00054
|
||
|
116 10F+2 -0.00018 -0.00020 0.00007 0.00000 0.00104
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
119 10F-3 -0.00010 -0.00020 0.00009 0.00000 0.00068
|
||
|
11 12 13 14 15
|
||
|
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.13230 0.22615 0.23367 0.26381 0.28811
|
||
|
1 1 P 1S 0.00000 0.00000 -0.00923 0.00000 -0.01054
|
||
|
2 2S 0.00000 0.00000 0.00697 0.00000 0.04798
|
||
|
3 3S 0.00000 0.00000 -0.07079 0.00000 -0.03619
|
||
|
4 4S 0.00000 0.00000 -0.30217 0.00000 0.06759
|
||
|
5 5S 0.00000 0.00000 0.71511 0.00000 -0.79689
|
||
|
6 6S 0.00000 0.00000 -0.29329 0.00000 2.09687
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.09246 0.00000
|
||
|
8 7PY -0.11158 0.06622 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.03558 0.00000 0.09470
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.05398 0.00000
|
||
|
11 8PY -0.01333 -0.02342 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -0.03003 0.00000 -0.02267
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.07247 0.00000
|
||
|
14 9PY 0.16009 0.03067 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.08521 0.00000 0.01113
|
||
|
16 10PX 0.00000 0.00000 0.00000 -1.27142 0.00000
|
||
|
17 10PY 0.50293 -1.34313 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -1.09864 0.00000 -1.38975
|
||
|
19 11PX 0.00000 0.00000 0.00000 1.55461 0.00000
|
||
|
20 11PY 1.77032 0.29950 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 1.40417 0.00000 0.48505
|
||
|
22 12D 0 0.00000 0.00000 0.02658 0.00000 -0.11149
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -0.06654 0.00000
|
||
|
24 12D-1 -0.29276 0.42270 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 -0.36321 0.00000 0.32211
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.06174 0.00000 0.06912
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.02955 0.00000
|
||
|
29 13D-1 0.01875 0.18300 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -0.07656 0.00000 -0.11645
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00911 0.00000 -0.03090
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.00502 0.00000
|
||
|
34 14D-1 0.04353 0.01388 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -0.04388 0.00000 0.09264
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.03436 0.00000 0.05077
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.01121 0.00000
|
||
|
39 15F-1 0.06734 -0.05100 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.04885 0.00000 0.10787
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -0.01362 0.00000
|
||
|
43 15F-3 -0.03876 0.02572 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00307 0.00000 0.00010
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.00305 0.00000
|
||
|
46 16F-1 -0.00854 -0.01973 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.02335 0.00000 0.00888
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00582 0.00000
|
||
|
50 16F-3 0.00612 0.01163 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.01047 0.00000 -0.01308
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
53 17G-1 -0.00344 -0.00365 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 -0.01319 0.00000 -0.02212
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.00448 0.00000
|
||
|
57 17G-3 0.00407 -0.01104 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00412 0.00000 0.00633
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.02360 -0.02374 0.03048 0.00000 -0.01618
|
||
|
61 2S -0.05953 0.00231 0.00070 0.00000 -0.00871
|
||
|
62 3S -0.48754 0.03489 0.13356 0.00000 -0.74663
|
||
|
63 4S -1.64305 1.50289 -0.15301 0.00000 -0.22104
|
||
|
64 5PX 0.00000 0.00000 0.00000 -0.00596 0.00000
|
||
|
65 5PY 0.00060 -0.00315 -0.00196 0.00000 -0.00831
|
||
|
66 5PZ -0.00140 -0.00076 -0.00148 0.00000 0.00172
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.02431 0.00000
|
||
|
68 6PY -0.00232 0.03075 0.00867 0.00000 0.03294
|
||
|
69 6PZ 0.01773 -0.01140 0.01624 0.00000 -0.01765
|
||
|
70 7PX 0.00000 0.00000 0.00000 -0.06852 0.00000
|
||
|
71 7PY 0.14232 -0.28006 0.12605 0.00000 0.11869
|
||
|
72 7PZ -0.14916 0.25694 -0.19997 0.00000 -0.20356
|
||
|
73 8D 0 -0.00005 -0.00233 0.00100 0.00000 -0.00068
|
||
|
74 8D+1 0.00000 0.00000 0.00000 -0.00151 0.00000
|
||
|
75 8D-1 -0.00107 0.00508 -0.00389 0.00000 -0.00113
|
||
|
76 8D+2 -0.00027 0.00276 -0.00148 0.00000 -0.00067
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00114 0.00000
|
||
|
78 9D 0 0.00075 0.01709 -0.00596 0.00000 -0.00743
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00788 0.00000
|
||
|
80 9D-1 0.01591 -0.03803 0.02772 0.00000 0.02918
|
||
|
81 9D+2 0.00727 -0.01833 0.01027 0.00000 0.01475
|
||
|
82 9D-2 0.00000 0.00000 0.00000 -0.00603 0.00000
|
||
|
83 10F 0 0.00037 0.00041 0.00052 0.00000 -0.00030
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
85 10F-1 0.00049 -0.00078 -0.00078 0.00000 0.00134
|
||
|
86 10F+2 0.00091 -0.00003 -0.00063 0.00000 0.00037
|
||
|
87 10F-2 0.00000 0.00000 0.00000 -0.00080 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
89 10F-3 -0.00031 0.00037 0.00060 0.00000 -0.00011
|
||
|
90 3 H 1S 0.02360 0.02374 0.03048 0.00000 -0.01618
|
||
|
91 2S 0.05953 -0.00231 0.00070 0.00000 -0.00871
|
||
|
92 3S 0.48754 -0.03489 0.13356 0.00000 -0.74663
|
||
|
93 4S 1.64305 -1.50289 -0.15301 0.00000 -0.22104
|
||
|
94 5PX 0.00000 0.00000 0.00000 -0.00596 0.00000
|
||
|
95 5PY 0.00060 -0.00315 0.00196 0.00000 0.00831
|
||
|
96 5PZ 0.00140 0.00076 -0.00148 0.00000 0.00172
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.02431 0.00000
|
||
|
98 6PY -0.00232 0.03075 -0.00867 0.00000 -0.03294
|
||
|
99 6PZ -0.01773 0.01140 0.01624 0.00000 -0.01765
|
||
|
100 7PX 0.00000 0.00000 0.00000 -0.06852 0.00000
|
||
|
101 7PY 0.14232 -0.28006 -0.12605 0.00000 -0.11869
|
||
|
102 7PZ 0.14916 -0.25694 -0.19997 0.00000 -0.20356
|
||
|
103 8D 0 0.00005 0.00233 0.00100 0.00000 -0.00068
|
||
|
104 8D+1 0.00000 0.00000 0.00000 -0.00151 0.00000
|
||
|
105 8D-1 -0.00107 0.00508 0.00389 0.00000 0.00113
|
||
|
106 8D+2 0.00027 -0.00276 -0.00148 0.00000 -0.00067
|
||
|
107 8D-2 0.00000 0.00000 0.00000 -0.00114 0.00000
|
||
|
108 9D 0 -0.00075 -0.01709 -0.00596 0.00000 -0.00743
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00788 0.00000
|
||
|
110 9D-1 0.01591 -0.03803 -0.02772 0.00000 -0.02918
|
||
|
111 9D+2 -0.00727 0.01833 0.01027 0.00000 0.01475
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00603 0.00000
|
||
|
113 10F 0 -0.00037 -0.00041 0.00052 0.00000 -0.00030
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
115 10F-1 0.00049 -0.00078 0.00078 0.00000 -0.00134
|
||
|
116 10F+2 -0.00091 0.00003 -0.00063 0.00000 0.00037
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00080 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 -0.00038 0.00000
|
||
|
119 10F-3 -0.00031 0.00037 -0.00060 0.00000 0.00011
|
||
|
16 17 18 19 20
|
||
|
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.32427 0.32840 0.33053 0.36967 0.41629
|
||
|
1 1 P 1S 0.00171 0.00000 0.00000 0.00000 -0.03471
|
||
|
2 2S -0.00850 0.00000 0.00000 0.00000 0.08923
|
||
|
3 3S 0.00447 0.00000 0.00000 0.00000 -0.19541
|
||
|
4 4S -0.06345 0.00000 0.00000 0.00000 -0.60492
|
||
|
5 5S 0.29437 0.00000 0.00000 0.00000 -0.40068
|
||
|
6 6S -0.42646 0.00000 0.00000 0.00000 9.25571
|
||
|
7 7PX 0.00000 0.00000 -0.01350 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.11482 0.00000
|
||
|
9 7PZ -0.01463 0.00000 0.00000 0.00000 -0.06749
|
||
|
10 8PX 0.00000 0.00000 -0.00236 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.02772 0.00000
|
||
|
12 8PZ -0.00128 0.00000 0.00000 0.00000 0.01948
|
||
|
13 9PX 0.00000 0.00000 0.02760 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.14460 0.00000
|
||
|
15 9PZ 0.02536 0.00000 0.00000 0.00000 0.20421
|
||
|
16 10PX 0.00000 0.00000 0.02166 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.90788 0.00000
|
||
|
18 10PZ 0.02135 0.00000 0.00000 0.00000 -2.49657
|
||
|
19 11PX 0.00000 0.00000 0.03645 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 3.11083 0.00000
|
||
|
21 11PZ 0.14723 0.00000 0.00000 0.00000 -3.02528
|
||
|
22 12D 0 0.88024 0.00000 0.00000 0.00000 0.88229
|
||
|
23 12D+1 0.00000 0.00000 0.97025 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -2.08414 0.00000
|
||
|
25 12D+2 0.33180 0.00000 0.00000 0.00000 -1.32126
|
||
|
26 12D-2 0.00000 0.96384 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.06393 0.00000 0.00000 0.00000 0.16300
|
||
|
28 13D+1 0.00000 0.00000 -0.07666 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.30144 0.00000
|
||
|
30 13D+2 -0.02770 0.00000 0.00000 0.00000 -0.32304
|
||
|
31 13D-2 0.00000 -0.07569 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.12413 0.00000 0.00000 0.00000 0.00268
|
||
|
33 14D+1 0.00000 0.00000 0.13722 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.04561 0.00000
|
||
|
35 14D+2 0.04336 0.00000 0.00000 0.00000 -0.00014
|
||
|
36 14D-2 0.00000 0.13597 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.05025 0.00000 0.00000 0.00000 0.09541
|
||
|
38 15F+1 0.00000 0.00000 -0.03006 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.38046 0.00000
|
||
|
40 15F+2 -0.02271 0.00000 0.00000 0.00000 0.57243
|
||
|
41 15F-2 0.00000 -0.03491 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00982 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.17288 0.00000
|
||
|
44 16F 0 0.00311 0.00000 0.00000 0.00000 0.01238
|
||
|
45 16F+1 0.00000 0.00000 0.00191 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00096 0.00000
|
||
|
47 16F+2 0.00305 0.00000 0.00000 0.00000 0.01760
|
||
|
48 16F-2 0.00000 0.00133 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00520 0.00000
|
||
|
51 17G 0 0.00201 0.00000 0.00000 0.00000 -0.03057
|
||
|
52 17G+1 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.01605 0.00000
|
||
|
54 17G+2 -0.00104 0.00000 0.00000 0.00000 -0.06564
|
||
|
55 17G-2 0.00000 0.00232 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.00327 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.02688 0.00000
|
||
|
58 17G+4 -0.00228 0.00000 0.00000 0.00000 0.01739
|
||
|
59 17G-4 0.00000 -0.00256 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00088 0.00000 0.00000 0.02541 0.01580
|
||
|
61 2S 0.00708 0.00000 0.00000 0.12539 0.19511
|
||
|
62 3S 0.01698 0.00000 0.00000 -1.52187 -2.65168
|
||
|
63 4S 0.11766 0.00000 0.00000 -2.94981 -3.38397
|
||
|
64 5PX 0.00000 0.00859 -0.00765 0.00000 0.00000
|
||
|
65 5PY -0.00749 0.00000 0.00000 -0.00040 0.00402
|
||
|
66 5PZ -0.00740 0.00000 0.00000 -0.00828 0.00069
|
||
|
67 6PX 0.00000 -0.01159 0.00952 0.00000 0.00000
|
||
|
68 6PY 0.00765 0.00000 0.00000 -0.00164 -0.00921
|
||
|
69 6PZ 0.00984 0.00000 0.00000 0.03571 -0.01747
|
||
|
70 7PX 0.00000 0.05846 -0.05261 0.00000 0.00000
|
||
|
71 7PY -0.03510 0.00000 0.00000 0.62601 1.17303
|
||
|
72 7PZ -0.04383 0.00000 0.00000 -0.69619 -0.94283
|
||
|
73 8D 0 -0.00304 0.00000 0.00000 -0.00084 0.00223
|
||
|
74 8D+1 0.00000 0.00244 -0.00080 0.00000 0.00000
|
||
|
75 8D-1 -0.00007 0.00000 0.00000 -0.00691 -0.00677
|
||
|
76 8D+2 -0.00285 0.00000 0.00000 -0.00249 -0.00780
|
||
|
77 8D-2 0.00000 -0.00128 0.00259 0.00000 0.00000
|
||
|
78 9D 0 0.00619 0.00000 0.00000 -0.00218 -0.02781
|
||
|
79 9D+1 0.00000 -0.00473 0.00018 0.00000 0.00000
|
||
|
80 9D-1 0.00052 0.00000 0.00000 0.06887 0.10470
|
||
|
81 9D+2 0.00837 0.00000 0.00000 0.03144 0.08077
|
||
|
82 9D-2 0.00000 0.00238 -0.00542 0.00000 0.00000
|
||
|
83 10F 0 -0.00400 0.00000 0.00000 0.00162 0.00141
|
||
|
84 10F+1 0.00000 0.00191 -0.00133 0.00000 0.00000
|
||
|
85 10F-1 0.00364 0.00000 0.00000 0.00345 0.00558
|
||
|
86 10F+2 -0.00147 0.00000 0.00000 0.00512 0.00633
|
||
|
87 10F-2 0.00000 -0.00347 0.00346 0.00000 0.00000
|
||
|
88 10F+3 0.00000 -0.00197 0.00216 0.00000 0.00000
|
||
|
89 10F-3 0.00154 0.00000 0.00000 -0.00202 -0.00374
|
||
|
90 3 H 1S 0.00088 0.00000 0.00000 -0.02541 0.01580
|
||
|
91 2S 0.00708 0.00000 0.00000 -0.12539 0.19511
|
||
|
92 3S 0.01698 0.00000 0.00000 1.52187 -2.65168
|
||
|
93 4S 0.11766 0.00000 0.00000 2.94981 -3.38397
|
||
|
94 5PX 0.00000 -0.00859 -0.00765 0.00000 0.00000
|
||
|
95 5PY 0.00749 0.00000 0.00000 -0.00040 -0.00402
|
||
|
96 5PZ -0.00740 0.00000 0.00000 0.00828 0.00069
|
||
|
97 6PX 0.00000 0.01159 0.00952 0.00000 0.00000
|
||
|
98 6PY -0.00765 0.00000 0.00000 -0.00164 0.00921
|
||
|
99 6PZ 0.00984 0.00000 0.00000 -0.03571 -0.01747
|
||
|
100 7PX 0.00000 -0.05846 -0.05261 0.00000 0.00000
|
||
|
101 7PY 0.03510 0.00000 0.00000 0.62601 -1.17303
|
||
|
102 7PZ -0.04383 0.00000 0.00000 0.69619 -0.94283
|
||
|
103 8D 0 -0.00304 0.00000 0.00000 0.00084 0.00223
|
||
|
104 8D+1 0.00000 -0.00244 -0.00080 0.00000 0.00000
|
||
|
105 8D-1 0.00007 0.00000 0.00000 -0.00691 0.00677
|
||
|
106 8D+2 -0.00285 0.00000 0.00000 0.00249 -0.00780
|
||
|
107 8D-2 0.00000 -0.00128 -0.00259 0.00000 0.00000
|
||
|
108 9D 0 0.00619 0.00000 0.00000 0.00218 -0.02781
|
||
|
109 9D+1 0.00000 0.00473 0.00018 0.00000 0.00000
|
||
|
110 9D-1 -0.00052 0.00000 0.00000 0.06887 -0.10470
|
||
|
111 9D+2 0.00837 0.00000 0.00000 -0.03144 0.08077
|
||
|
112 9D-2 0.00000 0.00238 0.00542 0.00000 0.00000
|
||
|
113 10F 0 -0.00400 0.00000 0.00000 -0.00162 0.00141
|
||
|
114 10F+1 0.00000 -0.00191 -0.00133 0.00000 0.00000
|
||
|
115 10F-1 -0.00364 0.00000 0.00000 0.00345 -0.00558
|
||
|
116 10F+2 -0.00147 0.00000 0.00000 -0.00512 0.00633
|
||
|
117 10F-2 0.00000 -0.00347 -0.00346 0.00000 0.00000
|
||
|
118 10F+3 0.00000 0.00197 0.00216 0.00000 0.00000
|
||
|
119 10F-3 -0.00154 0.00000 0.00000 -0.00202 0.00374
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.55994 0.60685 0.75850 0.79906 0.80391
|
||
|
1 1 P 1S 0.01092 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.03179 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.04587 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.58034 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 1.15068 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 3.23218 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.03846
|
||
|
8 7PY 0.00000 0.07684 0.00000 0.07477 0.00000
|
||
|
9 7PZ 0.09042 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00481
|
||
|
11 8PY 0.00000 -0.00550 0.00000 0.00250 0.00000
|
||
|
12 8PZ 0.00666 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00941
|
||
|
14 9PY 0.00000 0.17997 0.00000 -0.13605 0.00000
|
||
|
15 9PZ 0.00716 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.61720
|
||
|
17 10PY 0.00000 -3.75295 0.00000 0.21847 0.00000
|
||
|
18 10PZ -2.12617 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.35305
|
||
|
20 11PY 0.00000 -0.94113 0.00000 -0.36788 0.00000
|
||
|
21 11PZ -0.88160 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.44018 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.99141
|
||
|
24 12D-1 0.00000 3.42708 0.00000 0.18063 0.00000
|
||
|
25 12D+2 -1.61781 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -1.01385 0.00000 0.00000
|
||
|
27 13D 0 0.07275 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.05709
|
||
|
29 13D-1 0.00000 0.49213 0.00000 -0.10997 0.00000
|
||
|
30 13D+2 -0.10337 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.06505 0.00000 0.00000
|
||
|
32 14D 0 0.01428 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.02388
|
||
|
34 14D-1 0.00000 -0.02321 0.00000 0.06338 0.00000
|
||
|
35 14D+2 -0.04658 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.02449 0.00000 0.00000
|
||
|
37 15F 0 0.15411 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.05201
|
||
|
39 15F-1 0.00000 -0.64759 0.00000 0.05075 0.00000
|
||
|
40 15F+2 0.36426 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00792 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.13068
|
||
|
43 15F-3 0.00000 0.22006 0.00000 -0.19768 0.00000
|
||
|
44 16F 0 0.00046 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00908
|
||
|
46 16F-1 0.00000 -0.00921 0.00000 0.01278 0.00000
|
||
|
47 16F+2 0.01580 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00476 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.02115
|
||
|
50 16F-3 0.00000 0.01169 0.00000 0.01716 0.00000
|
||
|
51 17G 0 -0.04375 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00363
|
||
|
53 17G-1 0.00000 0.04466 0.00000 -0.02099 0.00000
|
||
|
54 17G+2 -0.06162 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.03101 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.03397
|
||
|
57 17G-3 0.00000 -0.07689 0.00000 -0.00366 0.00000
|
||
|
58 17G+4 0.02688 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.02127 0.00000 0.00000
|
||
|
60 2 H 1S -0.04317 0.03401 0.00000 0.00936 0.00000
|
||
|
61 2S 0.08250 -0.12952 0.00000 -0.05491 0.00000
|
||
|
62 3S -2.93502 4.47895 0.00000 0.20509 0.00000
|
||
|
63 4S -0.35584 0.33408 0.00000 -0.42305 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.04944 0.00000 0.05071
|
||
|
65 5PY -0.02699 0.01674 0.00000 0.04395 0.00000
|
||
|
66 5PZ 0.01448 -0.03050 0.00000 0.02537 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.19672 0.00000 -0.20894
|
||
|
68 6PY 0.10880 -0.09064 0.00000 -0.16353 0.00000
|
||
|
69 6PZ -0.06639 0.12447 0.00000 -0.10871 0.00000
|
||
|
70 7PX 0.00000 0.00000 1.14457 0.00000 1.18127
|
||
|
71 7PY 0.18294 -0.92197 0.00000 1.04950 0.00000
|
||
|
72 7PZ -0.51664 0.55052 0.00000 0.32699 0.00000
|
||
|
73 8D 0 0.00355 0.00162 0.00000 -0.00123 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.00491 0.00000 -0.00251
|
||
|
75 8D-1 -0.00132 0.00803 0.00000 -0.00553 0.00000
|
||
|
76 8D+2 -0.00153 -0.00048 0.00000 -0.00166 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00275 0.00000 0.00510
|
||
|
78 9D 0 -0.03864 0.00038 0.00000 0.00589 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.03460 0.00000 0.02032
|
||
|
80 9D-1 0.06509 -0.12239 0.00000 0.04982 0.00000
|
||
|
81 9D+2 0.03043 -0.04640 0.00000 0.01510 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.02465 0.00000 -0.03332
|
||
|
83 10F 0 0.00114 -0.00404 0.00000 0.00479 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00272 0.00000 0.00261
|
||
|
85 10F-1 0.00498 -0.00094 0.00000 -0.00434 0.00000
|
||
|
86 10F+2 0.00286 -0.00729 0.00000 0.00427 0.00000
|
||
|
87 10F-2 0.00000 0.00000 -0.00711 0.00000 -0.00584
|
||
|
88 10F+3 0.00000 0.00000 -0.00309 0.00000 -0.00531
|
||
|
89 10F-3 -0.00121 0.00275 0.00000 -0.00518 0.00000
|
||
|
90 3 H 1S -0.04317 -0.03401 0.00000 -0.00936 0.00000
|
||
|
91 2S 0.08250 0.12952 0.00000 0.05491 0.00000
|
||
|
92 3S -2.93502 -4.47895 0.00000 -0.20509 0.00000
|
||
|
93 4S -0.35584 -0.33408 0.00000 0.42305 0.00000
|
||
|
94 5PX 0.00000 0.00000 -0.04944 0.00000 0.05071
|
||
|
95 5PY 0.02699 0.01674 0.00000 0.04395 0.00000
|
||
|
96 5PZ 0.01448 0.03050 0.00000 -0.02537 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.19672 0.00000 -0.20894
|
||
|
98 6PY -0.10880 -0.09064 0.00000 -0.16353 0.00000
|
||
|
99 6PZ -0.06639 -0.12447 0.00000 0.10871 0.00000
|
||
|
100 7PX 0.00000 0.00000 -1.14457 0.00000 1.18127
|
||
|
101 7PY -0.18294 -0.92197 0.00000 1.04950 0.00000
|
||
|
102 7PZ -0.51664 -0.55052 0.00000 -0.32699 0.00000
|
||
|
103 8D 0 0.00355 -0.00162 0.00000 0.00123 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00491 0.00000 -0.00251
|
||
|
105 8D-1 0.00132 0.00803 0.00000 -0.00553 0.00000
|
||
|
106 8D+2 -0.00153 0.00048 0.00000 0.00166 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00275 0.00000 -0.00510
|
||
|
108 9D 0 -0.03864 -0.00038 0.00000 -0.00589 0.00000
|
||
|
109 9D+1 0.00000 0.00000 -0.03460 0.00000 0.02032
|
||
|
110 9D-1 -0.06509 -0.12239 0.00000 0.04982 0.00000
|
||
|
111 9D+2 0.03043 0.04640 0.00000 -0.01510 0.00000
|
||
|
112 9D-2 0.00000 0.00000 -0.02465 0.00000 0.03332
|
||
|
113 10F 0 0.00114 0.00404 0.00000 -0.00479 0.00000
|
||
|
114 10F+1 0.00000 0.00000 -0.00272 0.00000 0.00261
|
||
|
115 10F-1 -0.00498 -0.00094 0.00000 -0.00434 0.00000
|
||
|
116 10F+2 0.00286 0.00729 0.00000 -0.00427 0.00000
|
||
|
117 10F-2 0.00000 0.00000 -0.00711 0.00000 0.00584
|
||
|
118 10F+3 0.00000 0.00000 0.00309 0.00000 -0.00531
|
||
|
119 10F-3 0.00121 0.00275 0.00000 -0.00518 0.00000
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.82026 0.87075 0.92222 1.01728 1.06756
|
||
|
1 1 P 1S 0.00190 0.00000 0.00498 0.00000 -0.00183
|
||
|
2 2S 0.00794 0.00000 -0.07483 0.00000 0.00005
|
||
|
3 3S 0.02609 0.00000 -0.06630 0.00000 -0.01526
|
||
|
4 4S 0.20878 0.00000 -2.65335 0.00000 0.05169
|
||
|
5 5S -0.80518 0.00000 7.35513 0.00000 -0.28253
|
||
|
6 6S 1.09379 0.00000 5.93803 0.00000 -0.08784
|
||
|
7 7PX 0.00000 0.00000 0.00000 -0.00334 0.00000
|
||
|
8 7PY 0.00000 0.00973 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.06321 0.00000 0.00793 0.00000 0.01536
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.00175 0.00000
|
||
|
11 8PY 0.00000 -0.00051 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.00034 0.00000 0.01620 0.00000 0.00822
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.01653 0.00000
|
||
|
14 9PY 0.00000 -0.46516 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.06168 0.00000 0.36263 0.00000 -0.08730
|
||
|
16 10PX 0.00000 0.00000 0.00000 -0.03845 0.00000
|
||
|
17 10PY 0.00000 7.07321 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.50819 0.00000 -6.74088 0.00000 0.42768
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.00403 0.00000
|
||
|
20 11PY 0.00000 1.61725 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.78178 0.00000 -1.14650 0.00000 -0.06497
|
||
|
22 12D 0 1.59001 0.00000 1.42990 0.00000 -0.94420
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.08573 0.00000
|
||
|
24 12D-1 0.00000 -4.08790 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.60410 0.00000 -1.98703 0.00000 -0.47515
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.03340 0.00000 0.10582 0.00000 1.01307
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.04943 0.00000
|
||
|
29 13D-1 0.00000 -0.94863 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.06645 0.00000 -0.20207 0.00000 0.60919
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.03034 0.00000 -0.08521 0.00000 0.10111
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00403 0.00000
|
||
|
34 14D-1 0.00000 0.27039 0.00000 0.00000 0.00000
|
||
|
35 14D+2 -0.02547 0.00000 0.15078 0.00000 0.05321
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.03099 0.00000 0.33464 0.00000 0.15855
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.86382 0.00000
|
||
|
39 15F-1 0.00000 0.94499 0.00000 0.00000 0.00000
|
||
|
40 15F+2 -0.21448 0.00000 0.69566 0.00000 0.03889
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.62899 0.00000
|
||
|
43 15F-3 0.00000 -0.27067 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.01256 0.00000 0.01518 0.00000 -0.02642
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.10548 0.00000
|
||
|
46 16F-1 0.00000 0.06582 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.01816 0.00000 0.11975 0.00000 -0.01744
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.07568 0.00000
|
||
|
50 16F-3 0.00000 -0.05443 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.02427 0.00000 -0.06313 0.00000 -0.01616
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.01006 0.00000
|
||
|
53 17G-1 0.00000 -0.02805 0.00000 0.00000 0.00000
|
||
|
54 17G+2 -0.01217 0.00000 -0.13028 0.00000 0.00907
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.00759 0.00000
|
||
|
57 17G-3 0.00000 0.10835 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.02207 0.00000 0.03322 0.00000 0.01098
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.01176 -0.01052 -0.02152 0.00000 0.00265
|
||
|
61 2S 0.10748 0.10676 0.13128 0.00000 -0.04974
|
||
|
62 3S -0.51477 -5.76391 -5.57362 0.00000 0.24261
|
||
|
63 4S -0.12811 -2.40659 -1.97934 0.00000 -0.00451
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
65 5PY 0.02448 -0.00715 0.00332 0.00000 0.01402
|
||
|
66 5PZ 0.04041 -0.01302 0.00364 0.00000 0.01203
|
||
|
67 6PX 0.00000 0.00000 0.00000 -0.00289 0.00000
|
||
|
68 6PY -0.12657 0.06843 -0.00293 0.00000 -0.06782
|
||
|
69 6PZ -0.16250 0.02071 -0.04112 0.00000 -0.07290
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.03892 0.00000
|
||
|
71 7PY 0.84670 2.12645 2.58426 0.00000 -0.13545
|
||
|
72 7PZ 1.16016 -2.52287 -2.07897 0.00000 0.04091
|
||
|
73 8D 0 -0.00975 0.00462 0.00438 0.00000 0.00925
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00169 0.00000
|
||
|
75 8D-1 0.00526 -0.02111 -0.01875 0.00000 0.00047
|
||
|
76 8D+2 -0.01021 -0.00788 -0.01842 0.00000 0.00899
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00227 0.00000
|
||
|
78 9D 0 0.06872 -0.06533 -0.06286 0.00000 -0.06517
|
||
|
79 9D+1 0.00000 0.00000 0.00000 -0.00713 0.00000
|
||
|
80 9D-1 -0.03645 0.28033 0.25734 0.00000 -0.00745
|
||
|
81 9D+2 0.06739 0.12536 0.19222 0.00000 -0.06376
|
||
|
82 9D-2 0.00000 0.00000 0.00000 -0.01261 0.00000
|
||
|
83 10F 0 0.00295 0.00376 0.00466 0.00000 0.00998
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00903 0.00000
|
||
|
85 10F-1 -0.00517 0.01352 0.01228 0.00000 -0.00840
|
||
|
86 10F+2 0.00032 0.01368 0.01422 0.00000 0.00293
|
||
|
87 10F-2 0.00000 0.00000 0.00000 -0.00048 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00686 0.00000
|
||
|
89 10F-3 -0.00314 -0.00411 -0.00741 0.00000 -0.00197
|
||
|
90 3 H 1S -0.01176 0.01052 -0.02152 0.00000 0.00265
|
||
|
91 2S 0.10748 -0.10676 0.13128 0.00000 -0.04974
|
||
|
92 3S -0.51477 5.76391 -5.57362 0.00000 0.24261
|
||
|
93 4S -0.12811 2.40659 -1.97934 0.00000 -0.00451
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
95 5PY -0.02448 -0.00715 -0.00332 0.00000 -0.01402
|
||
|
96 5PZ 0.04041 0.01302 0.00364 0.00000 0.01203
|
||
|
97 6PX 0.00000 0.00000 0.00000 -0.00289 0.00000
|
||
|
98 6PY 0.12657 0.06843 0.00293 0.00000 0.06782
|
||
|
99 6PZ -0.16250 -0.02071 -0.04112 0.00000 -0.07290
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.03892 0.00000
|
||
|
101 7PY -0.84670 2.12645 -2.58426 0.00000 0.13545
|
||
|
102 7PZ 1.16016 2.52287 -2.07897 0.00000 0.04091
|
||
|
103 8D 0 -0.00975 -0.00462 0.00438 0.00000 0.00925
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00169 0.00000
|
||
|
105 8D-1 -0.00526 -0.02111 0.01875 0.00000 -0.00047
|
||
|
106 8D+2 -0.01021 0.00788 -0.01842 0.00000 0.00899
|
||
|
107 8D-2 0.00000 0.00000 0.00000 -0.00227 0.00000
|
||
|
108 9D 0 0.06872 0.06533 -0.06286 0.00000 -0.06517
|
||
|
109 9D+1 0.00000 0.00000 0.00000 -0.00713 0.00000
|
||
|
110 9D-1 0.03645 0.28033 -0.25734 0.00000 0.00745
|
||
|
111 9D+2 0.06739 -0.12536 0.19222 0.00000 -0.06376
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.01261 0.00000
|
||
|
113 10F 0 0.00295 -0.00376 0.00466 0.00000 0.00998
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00903 0.00000
|
||
|
115 10F-1 0.00517 0.01352 -0.01228 0.00000 0.00840
|
||
|
116 10F+2 0.00032 -0.01368 0.01422 0.00000 0.00293
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00048 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00686 0.00000
|
||
|
119 10F-3 0.00314 -0.00411 0.00741 0.00000 0.00197
|
||
|
31 32 33 34 35
|
||
|
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 1.07410 1.07467 1.12568 1.15135 1.18487
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00143 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.02586 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.05063 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.81515 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 1.34629 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 4.42621 0.00000
|
||
|
7 7PX 0.00000 0.02738 0.00000 0.00000 0.25990
|
||
|
8 7PY 0.00000 0.00000 0.16272 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.17842 0.00000
|
||
|
10 8PX 0.00000 0.01666 0.00000 0.00000 0.10329
|
||
|
11 8PY 0.00000 0.00000 0.04788 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.05857 0.00000
|
||
|
13 9PX 0.00000 -0.12719 0.00000 0.00000 -0.88187
|
||
|
14 9PY 0.00000 0.00000 -0.33539 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.38895 0.00000
|
||
|
16 10PX 0.00000 0.21318 0.00000 0.00000 0.37127
|
||
|
17 10PY 0.00000 0.00000 -2.08137 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -2.05359 0.00000
|
||
|
19 11PX 0.00000 -0.07538 0.00000 0.00000 -0.66872
|
||
|
20 11PY 0.00000 0.00000 -1.40337 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -1.74131 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 1.39071 0.00000
|
||
|
23 12D+1 0.00000 -0.99719 0.00000 0.00000 0.82311
|
||
|
24 12D-1 0.00000 0.00000 2.15625 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -1.18915 0.00000
|
||
|
26 12D-2 -1.01171 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -0.20377 0.00000
|
||
|
28 13D+1 0.00000 1.24364 0.00000 0.00000 -0.01955
|
||
|
29 13D-1 0.00000 0.00000 0.04463 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.27192 0.00000
|
||
|
31 13D-2 1.24102 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.03526 0.00000
|
||
|
33 14D+1 0.00000 0.10492 0.00000 0.00000 -0.00725
|
||
|
34 14D-1 0.00000 0.00000 -0.07103 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.08583 0.00000
|
||
|
36 14D-2 0.10546 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.42626 0.00000
|
||
|
38 15F+1 0.00000 0.07403 0.00000 0.00000 -0.73822
|
||
|
39 15F-1 0.00000 0.00000 -0.26498 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 1.32391 0.00000
|
||
|
41 15F-2 0.10886 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.00703 0.00000 0.00000 1.02970
|
||
|
43 15F-3 0.00000 0.00000 1.30811 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.06545 0.00000
|
||
|
45 16F+1 0.00000 -0.01873 0.00000 0.00000 0.06970
|
||
|
46 16F-1 0.00000 0.00000 0.00557 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.08853 0.00000
|
||
|
48 16F-2 -0.01852 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.00056 0.00000 0.00000 -0.09385
|
||
|
50 16F-3 0.00000 0.00000 -0.12052 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.02749 0.00000
|
||
|
52 17G+1 0.00000 -0.00899 0.00000 0.00000 0.00853
|
||
|
53 17G-1 0.00000 0.00000 -0.02562 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.07396 0.00000
|
||
|
55 17G-2 -0.02205 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.02056 0.00000 0.00000 -0.04886
|
||
|
57 17G-3 0.00000 0.00000 -0.05647 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.01910 0.00000
|
||
|
59 17G-4 0.01450 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00390 0.00075 0.00000
|
||
|
61 2S 0.00000 0.00000 -0.09008 0.07871 0.00000
|
||
|
62 3S 0.00000 0.00000 2.62761 -2.86470 0.00000
|
||
|
63 4S 0.00000 0.00000 0.83750 -1.15986 0.00000
|
||
|
64 5PX -0.01344 0.01243 0.00000 0.00000 0.01907
|
||
|
65 5PY 0.00000 0.00000 0.01390 0.00096 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.00768 0.01960 0.00000
|
||
|
67 6PX 0.07653 -0.07141 0.00000 0.00000 -0.10063
|
||
|
68 6PY 0.00000 0.00000 -0.07282 0.01006 0.00000
|
||
|
69 6PZ 0.00000 0.00000 -0.02989 -0.11113 0.00000
|
||
|
70 7PX 0.02539 -0.00900 0.00000 0.00000 1.01943
|
||
|
71 7PY 0.00000 0.00000 -0.12890 1.00886 0.00000
|
||
|
72 7PZ 0.00000 0.00000 1.06599 -0.17184 0.00000
|
||
|
73 8D 0 0.00000 0.00000 -0.00416 -0.00268 0.00000
|
||
|
74 8D+1 -0.00686 0.00282 0.00000 0.00000 -0.00717
|
||
|
75 8D-1 0.00000 0.00000 0.00083 0.00196 0.00000
|
||
|
76 8D+2 0.00000 0.00000 -0.00355 -0.00242 0.00000
|
||
|
77 8D-2 0.00353 -0.00696 0.00000 0.00000 0.00643
|
||
|
78 9D 0 0.00000 0.00000 0.04828 0.00405 0.00000
|
||
|
79 9D+1 0.05148 -0.02240 0.00000 0.00000 0.06038
|
||
|
80 9D-1 0.00000 0.00000 -0.03251 0.02674 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.01318 0.03714 0.00000
|
||
|
82 9D-2 -0.02889 0.05057 0.00000 0.00000 -0.05502
|
||
|
83 10F 0 0.00000 0.00000 0.01006 -0.00380 0.00000
|
||
|
84 10F+1 -0.00295 0.00433 0.00000 0.00000 0.00338
|
||
|
85 10F-1 0.00000 0.00000 -0.00354 -0.00238 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00002 -0.00108 0.00000
|
||
|
87 10F-2 0.00702 -0.00739 0.00000 0.00000 -0.00548
|
||
|
88 10F+3 0.00500 -0.00326 0.00000 0.00000 -0.00468
|
||
|
89 10F-3 0.00000 0.00000 0.00229 -0.00507 0.00000
|
||
|
90 3 H 1S 0.00000 0.00000 -0.00390 0.00075 0.00000
|
||
|
91 2S 0.00000 0.00000 0.09008 0.07871 0.00000
|
||
|
92 3S 0.00000 0.00000 -2.62761 -2.86470 0.00000
|
||
|
93 4S 0.00000 0.00000 -0.83750 -1.15986 0.00000
|
||
|
94 5PX 0.01344 0.01243 0.00000 0.00000 0.01907
|
||
|
95 5PY 0.00000 0.00000 0.01390 -0.00096 0.00000
|
||
|
96 5PZ 0.00000 0.00000 -0.00768 0.01960 0.00000
|
||
|
97 6PX -0.07653 -0.07141 0.00000 0.00000 -0.10063
|
||
|
98 6PY 0.00000 0.00000 -0.07282 -0.01006 0.00000
|
||
|
99 6PZ 0.00000 0.00000 0.02989 -0.11113 0.00000
|
||
|
100 7PX -0.02539 -0.00900 0.00000 0.00000 1.01943
|
||
|
101 7PY 0.00000 0.00000 -0.12890 -1.00886 0.00000
|
||
|
102 7PZ 0.00000 0.00000 -1.06599 -0.17184 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00416 -0.00268 0.00000
|
||
|
104 8D+1 0.00686 0.00282 0.00000 0.00000 -0.00717
|
||
|
105 8D-1 0.00000 0.00000 0.00083 -0.00196 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00355 -0.00242 0.00000
|
||
|
107 8D-2 0.00353 0.00696 0.00000 0.00000 -0.00643
|
||
|
108 9D 0 0.00000 0.00000 -0.04828 0.00405 0.00000
|
||
|
109 9D+1 -0.05148 -0.02240 0.00000 0.00000 0.06038
|
||
|
110 9D-1 0.00000 0.00000 -0.03251 -0.02674 0.00000
|
||
|
111 9D+2 0.00000 0.00000 -0.01318 0.03714 0.00000
|
||
|
112 9D-2 -0.02889 -0.05057 0.00000 0.00000 0.05502
|
||
|
113 10F 0 0.00000 0.00000 -0.01006 -0.00380 0.00000
|
||
|
114 10F+1 0.00295 0.00433 0.00000 0.00000 0.00338
|
||
|
115 10F-1 0.00000 0.00000 -0.00354 0.00238 0.00000
|
||
|
116 10F+2 0.00000 0.00000 -0.00002 -0.00108 0.00000
|
||
|
117 10F-2 0.00702 0.00739 0.00000 0.00000 0.00548
|
||
|
118 10F+3 -0.00500 -0.00326 0.00000 0.00000 -0.00468
|
||
|
119 10F-3 0.00000 0.00000 0.00229 0.00507 0.00000
|
||
|
36 37 38 39 40
|
||
|
(B2)--V (A1)--V (A2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 1.23098 1.25337 1.26885 1.27669 1.31038
|
||
|
1 1 P 1S 0.00000 0.03040 0.00000 -0.05682 0.00000
|
||
|
2 2S 0.00000 -0.02291 0.00000 0.07820 0.00000
|
||
|
3 3S 0.00000 0.24999 0.00000 -0.39945 0.00000
|
||
|
4 4S 0.00000 -0.01632 0.00000 1.51506 0.00000
|
||
|
5 5S 0.00000 2.17037 0.00000 -6.48961 0.00000
|
||
|
6 6S 0.00000 2.63007 0.00000 -7.35290 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.48558
|
||
|
8 7PY 0.14648 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.24542 0.00000 0.07512 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.22157
|
||
|
11 8PY 0.05398 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.09485 0.00000 -0.00503 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -2.04422
|
||
|
14 9PY -0.41933 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -0.87360 0.00000 -0.75779 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 2.80648
|
||
|
17 10PY -0.57157 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -1.86505 0.00000 7.80846 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.59828
|
||
|
20 11PY -0.83024 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 -0.87004 0.00000 1.16225 0.00000
|
||
|
22 12D 0 0.00000 0.80612 0.00000 -0.50093 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.62231
|
||
|
24 12D-1 1.82956 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.41492 0.00000 2.10242 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -1.05169 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.50457 0.00000 -0.71788 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.17091
|
||
|
29 13D-1 -0.11150 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.78109 0.00000 1.42399 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.13440 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.01698 0.00000 0.04110 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.02858
|
||
|
34 14D-1 -0.11647 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -0.06991 0.00000 -0.10989 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.03037 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.83713 0.00000 -0.96329 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.47430
|
||
|
39 15F-1 -1.82900 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 -0.20463 0.00000 -1.98718 0.00000
|
||
|
41 15F-2 0.00000 0.00000 1.75653 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.66907
|
||
|
43 15F-3 -0.10240 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.06548 0.00000 0.00301 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.01984
|
||
|
46 16F-1 0.11337 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.02981 0.00000 -0.09366 0.00000
|
||
|
48 16F-2 0.00000 0.00000 -0.11790 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.03309
|
||
|
50 16F-3 0.00606 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.05199 0.00000 0.13680 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.00840
|
||
|
53 17G-1 0.14177 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.04229 0.00000 0.20207 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.08912 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.07517
|
||
|
57 17G-3 -0.01026 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 -0.02739 0.00000 -0.06794 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.04368 0.00000 0.00000
|
||
|
60 2 H 1S -0.02059 -0.04444 0.00000 -0.00373 0.00000
|
||
|
61 2S -0.06967 0.13155 0.00000 -0.45470 0.00000
|
||
|
62 3S 2.16134 -1.71370 0.00000 7.63581 0.00000
|
||
|
63 4S 0.25115 -1.11269 0.00000 1.55513 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.01443 0.00000 -0.00670
|
||
|
65 5PY 0.01207 0.03429 0.00000 0.03670 0.00000
|
||
|
66 5PZ -0.01534 -0.02077 0.00000 -0.02780 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.09462 0.00000 0.04809
|
||
|
68 6PY -0.08377 -0.25130 0.00000 -0.20339 0.00000
|
||
|
69 6PZ 0.11580 0.15222 0.00000 0.14640 0.00000
|
||
|
70 7PX 0.00000 0.00000 1.37495 0.00000 -0.89618
|
||
|
71 7PY -0.80074 1.88596 0.00000 -2.04342 0.00000
|
||
|
72 7PZ -0.43317 -0.65792 0.00000 2.62538 0.00000
|
||
|
73 8D 0 0.01601 -0.00597 0.00000 -0.01011 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.01266 0.00000 0.01298
|
||
|
75 8D-1 -0.00547 -0.01205 0.00000 0.01565 0.00000
|
||
|
76 8D+2 0.00197 -0.01383 0.00000 0.00570 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.01531 0.00000 -0.01079
|
||
|
78 9D 0 -0.15399 0.05410 0.00000 0.13191 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.11814 0.00000 -0.11592
|
||
|
80 9D-1 0.01226 0.08039 0.00000 -0.29957 0.00000
|
||
|
81 9D+2 -0.05905 0.10547 0.00000 -0.12883 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.13882 0.00000 0.10100
|
||
|
83 10F 0 -0.01665 0.00361 0.00000 -0.00424 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00561 0.00000 -0.00716
|
||
|
85 10F-1 0.01653 0.00827 0.00000 -0.02189 0.00000
|
||
|
86 10F+2 -0.00317 0.01783 0.00000 -0.01475 0.00000
|
||
|
87 10F-2 0.00000 0.00000 -0.01604 0.00000 0.01367
|
||
|
88 10F+3 0.00000 0.00000 -0.00892 0.00000 0.00927
|
||
|
89 10F-3 0.00010 -0.01431 0.00000 0.00318 0.00000
|
||
|
90 3 H 1S 0.02059 -0.04444 0.00000 -0.00373 0.00000
|
||
|
91 2S 0.06967 0.13155 0.00000 -0.45470 0.00000
|
||
|
92 3S -2.16134 -1.71370 0.00000 7.63581 0.00000
|
||
|
93 4S -0.25115 -1.11269 0.00000 1.55513 0.00000
|
||
|
94 5PX 0.00000 0.00000 -0.01443 0.00000 -0.00670
|
||
|
95 5PY 0.01207 -0.03429 0.00000 -0.03670 0.00000
|
||
|
96 5PZ 0.01534 -0.02077 0.00000 -0.02780 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.09462 0.00000 0.04809
|
||
|
98 6PY -0.08377 0.25130 0.00000 0.20339 0.00000
|
||
|
99 6PZ -0.11580 0.15222 0.00000 0.14640 0.00000
|
||
|
100 7PX 0.00000 0.00000 -1.37495 0.00000 -0.89618
|
||
|
101 7PY -0.80074 -1.88596 0.00000 2.04342 0.00000
|
||
|
102 7PZ 0.43317 -0.65792 0.00000 2.62538 0.00000
|
||
|
103 8D 0 -0.01601 -0.00597 0.00000 -0.01011 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.01266 0.00000 0.01298
|
||
|
105 8D-1 -0.00547 0.01205 0.00000 -0.01565 0.00000
|
||
|
106 8D+2 -0.00197 -0.01383 0.00000 0.00570 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.01531 0.00000 0.01079
|
||
|
108 9D 0 0.15399 0.05410 0.00000 0.13191 0.00000
|
||
|
109 9D+1 0.00000 0.00000 -0.11814 0.00000 -0.11592
|
||
|
110 9D-1 0.01226 -0.08039 0.00000 0.29957 0.00000
|
||
|
111 9D+2 0.05905 0.10547 0.00000 -0.12883 0.00000
|
||
|
112 9D-2 0.00000 0.00000 -0.13882 0.00000 -0.10100
|
||
|
113 10F 0 0.01665 0.00361 0.00000 -0.00424 0.00000
|
||
|
114 10F+1 0.00000 0.00000 -0.00561 0.00000 -0.00716
|
||
|
115 10F-1 0.01653 -0.00827 0.00000 0.02189 0.00000
|
||
|
116 10F+2 0.00317 0.01783 0.00000 -0.01475 0.00000
|
||
|
117 10F-2 0.00000 0.00000 -0.01604 0.00000 -0.01367
|
||
|
118 10F+3 0.00000 0.00000 0.00892 0.00000 0.00927
|
||
|
119 10F-3 0.00010 0.01431 0.00000 -0.00318 0.00000
|
||
|
41 42 43 44 45
|
||
|
(B2)--V (A1)--V (A1)--V (B2)--V (B2)--V
|
||
|
Eigenvalues -- 1.35294 1.37549 1.65010 1.66939 1.76451
|
||
|
1 1 P 1S 0.00000 -0.01310 0.00119 0.00000 0.00000
|
||
|
2 2S 0.00000 0.01652 -0.01522 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.09760 0.01657 0.00000 0.00000
|
||
|
4 4S 0.00000 0.02628 1.53767 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.37539 -4.55848 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.92172 -2.26172 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.43706 0.00000 0.00000 0.06480 0.11324
|
||
|
9 7PZ 0.00000 0.39464 -0.05975 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.18831 0.00000 0.00000 -0.02797 0.14021
|
||
|
12 8PZ 0.00000 0.18084 -0.10863 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY -1.95357 0.00000 0.00000 -1.01304 -0.38984
|
||
|
15 9PZ 0.00000 -1.82306 0.11027 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 2.00401 0.00000 0.00000 12.11801 -3.06453
|
||
|
18 10PZ 0.00000 3.36051 3.69642 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.63802 0.00000 0.00000 1.00073 -0.16314
|
||
|
21 11PZ 0.00000 -0.24363 0.65269 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -1.41090 -1.23590 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 -0.91158 0.00000 0.00000 -5.20667 1.18985
|
||
|
25 12D+2 0.00000 -0.42789 0.42336 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 -0.23693 -0.32176 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.38037 0.00000 0.00000 -3.49183 0.95745
|
||
|
30 13D+2 0.00000 0.12450 0.35586 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.03863 0.07913 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.14622 0.00000 0.00000 0.06321 -0.21372
|
||
|
35 14D+2 0.00000 -0.01178 -0.10985 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 1.05008 0.67647 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.43006 0.00000 0.00000 2.07085 0.22916
|
||
|
40 15F+2 0.00000 -0.04853 0.21289 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 -0.40073 0.00000 0.00000 -1.05337 -0.02243
|
||
|
44 16F 0 0.00000 -0.06285 -0.09573 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00350 0.00000 0.00000 0.21770 -0.26311
|
||
|
47 16F+2 0.00000 -0.01965 -0.28504 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 0.00840 0.00000 0.00000 -0.08762 0.13687
|
||
|
51 17G 0 0.00000 0.00805 0.08121 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 -0.01378 0.00000 0.00000 -0.05512 0.03317
|
||
|
54 17G+2 0.00000 0.06297 0.15851 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 0.08507 0.00000 0.00000 0.16437 -0.17343
|
||
|
58 17G+4 0.00000 0.00219 -0.04560 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.03898 -0.00228 -0.01027 -0.01102 -0.01483
|
||
|
61 2S -0.07209 0.19157 -1.47785 0.58258 -1.50572
|
||
|
62 3S -0.78387 0.83286 4.66651 -11.08469 4.42572
|
||
|
63 4S 0.82291 0.08957 0.15541 -1.33981 -0.30961
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.04113 0.00229 0.03322 -0.03277 0.02930
|
||
|
66 5PZ 0.03620 -0.02745 -0.03479 0.03937 -0.03553
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.27569 -0.02438 -0.10758 0.10615 -0.13241
|
||
|
69 6PZ -0.25628 0.18478 0.16050 -0.15306 0.15704
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.78589 -1.04532 -1.75013 3.51800 -0.97357
|
||
|
72 7PZ 0.49818 -0.87120 0.53347 -3.51666 1.22595
|
||
|
73 8D 0 0.00300 0.01534 0.00489 0.01173 0.00142
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00671 0.00513 0.00106 -0.03158 0.01246
|
||
|
76 8D+2 0.00322 0.00963 0.02069 -0.01666 -0.01397
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.03463 -0.11611 -0.01468 -0.15416 0.04372
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00862 -0.07085 -0.14553 0.49921 -0.23982
|
||
|
81 9D+2 -0.00240 -0.09816 -0.22509 0.25665 0.03149
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 -0.00976 -0.00198 -0.00705 0.01288 -0.00740
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 -0.01598 0.01772 -0.01764 0.03161 -0.02682
|
||
|
86 10F+2 -0.01984 0.00558 -0.02403 0.04114 -0.03058
|
||
|
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 0.00831 0.00759 0.02067 -0.01715 0.01117
|
||
|
90 3 H 1S -0.03898 -0.00228 -0.01027 0.01102 0.01483
|
||
|
91 2S 0.07209 0.19157 -1.47785 -0.58258 1.50572
|
||
|
92 3S 0.78387 0.83286 4.66651 11.08469 -4.42572
|
||
|
93 4S -0.82291 0.08957 0.15541 1.33981 0.30961
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY -0.04113 -0.00229 -0.03322 -0.03277 0.02930
|
||
|
96 5PZ -0.03620 -0.02745 -0.03479 -0.03937 0.03553
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.27569 0.02438 0.10758 0.10615 -0.13241
|
||
|
99 6PZ 0.25628 0.18478 0.16050 0.15306 -0.15704
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY -0.78589 1.04532 1.75013 3.51800 -0.97357
|
||
|
102 7PZ -0.49818 -0.87120 0.53347 3.51666 -1.22595
|
||
|
103 8D 0 -0.00300 0.01534 0.00489 -0.01173 -0.00142
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00671 -0.00513 -0.00106 -0.03158 0.01246
|
||
|
106 8D+2 -0.00322 0.00963 0.02069 0.01666 0.01397
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.03463 -0.11611 -0.01468 0.15416 -0.04372
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 -0.00862 0.07085 0.14553 0.49921 -0.23982
|
||
|
111 9D+2 0.00240 -0.09816 -0.22509 -0.25665 -0.03149
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00976 -0.00198 -0.00705 -0.01288 0.00740
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 -0.01598 -0.01772 0.01764 0.03161 -0.02682
|
||
|
116 10F+2 0.01984 0.00558 -0.02403 -0.04114 0.03058
|
||
|
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 0.00831 -0.00759 -0.02067 -0.01715 0.01117
|
||
|
46 47 48 49 50
|
||
|
(A1)--V (A2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 2.05157 2.16131 2.17341 2.25895 2.29031
|
||
|
1 1 P 1S -0.12735 0.00000 -0.02874 0.00000 0.00000
|
||
|
2 2S -0.01151 0.00000 0.00030 0.00000 0.00000
|
||
|
3 3S -1.32623 0.00000 -0.29947 0.00000 0.00000
|
||
|
4 4S -8.94861 0.00000 -2.16968 0.00000 0.00000
|
||
|
5 5S 17.28050 0.00000 4.22072 0.00000 0.00000
|
||
|
6 6S 3.91914 0.00000 1.96305 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.01657
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.03401 0.00000
|
||
|
9 7PZ 0.07112 0.00000 -0.01141 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00477
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.00477 0.00000
|
||
|
12 8PZ 0.10491 0.00000 0.01544 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.06552
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.29300 0.00000
|
||
|
15 9PZ 0.30444 0.00000 0.25493 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.08609
|
||
|
17 10PY 0.00000 0.00000 0.00000 -1.12552 0.00000
|
||
|
18 10PZ -9.76162 0.00000 -3.15614 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.09905
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.30811 0.00000
|
||
|
21 11PZ -0.60487 0.00000 -0.47890 0.00000 0.00000
|
||
|
22 12D 0 1.21545 0.00000 0.88776 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.32337
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.59457 0.00000
|
||
|
25 12D+2 -2.10359 0.00000 -0.71582 0.00000 0.00000
|
||
|
26 12D-2 0.00000 -0.26444 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.72017 0.00000 0.25821 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.07852
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.22169 0.00000
|
||
|
30 13D+2 -1.47065 0.00000 -0.28088 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.06632 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.07002 0.00000 0.02529 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00628
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.07129 0.00000
|
||
|
35 14D+2 -0.07153 0.00000 -0.11434 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.02389 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.51775 0.00000 -0.44413 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.40279
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.34733 0.00000
|
||
|
40 15F+2 1.71939 0.00000 0.60075 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.03165 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.36125
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.17823 0.00000
|
||
|
44 16F 0 0.07302 0.00000 0.02229 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.02365
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.27073 0.00000
|
||
|
47 16F+2 0.30890 0.00000 0.08145 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.09133 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.16368
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.14248 0.00000
|
||
|
51 17G 0 -0.09576 0.00000 -0.17290 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.25834
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.15350 0.00000
|
||
|
54 17G+2 -0.17670 0.00000 0.01372 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.13927 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.13000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 -0.02050 0.00000
|
||
|
58 17G+4 0.09079 0.00000 -0.15613 0.00000 0.00000
|
||
|
59 17G-4 0.00000 -0.14791 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00164 0.00000 -0.00526 -0.01016 0.00000
|
||
|
61 2S 0.49290 0.00000 0.03768 -0.16521 0.00000
|
||
|
62 3S -9.40992 0.00000 -2.69524 1.17763 0.00000
|
||
|
63 4S -0.90329 0.00000 -0.53530 -0.00058 0.00000
|
||
|
64 5PX 0.00000 0.02696 0.00000 0.00000 -0.04257
|
||
|
65 5PY -0.04127 0.00000 0.00460 0.09144 0.00000
|
||
|
66 5PZ 0.03227 0.00000 0.01169 0.06376 0.00000
|
||
|
67 6PX 0.00000 -0.19273 0.00000 0.00000 0.32076
|
||
|
68 6PY 0.17021 0.00000 -0.11191 -0.71485 0.00000
|
||
|
69 6PZ -0.09694 0.00000 -0.05205 -0.44895 0.00000
|
||
|
70 7PX 0.00000 0.19424 0.00000 0.00000 -0.31568
|
||
|
71 7PY 3.24673 0.00000 1.24849 0.33455 0.00000
|
||
|
72 7PZ -3.06270 0.00000 -0.55647 0.55372 0.00000
|
||
|
73 8D 0 0.00009 0.00000 0.03362 -0.00874 0.00000
|
||
|
74 8D+1 0.00000 -0.05913 0.00000 0.00000 -0.06991
|
||
|
75 8D-1 -0.04309 0.00000 0.03149 -0.03469 0.00000
|
||
|
76 8D+2 0.00146 0.00000 -0.08295 0.02751 0.00000
|
||
|
77 8D-2 0.00000 -0.06756 0.00000 0.00000 -0.05348
|
||
|
78 9D 0 -0.07886 0.00000 -0.26913 0.02380 0.00000
|
||
|
79 9D+1 0.00000 0.44855 0.00000 0.00000 0.56637
|
||
|
80 9D-1 0.60393 0.00000 -0.18141 0.26808 0.00000
|
||
|
81 9D+2 0.13577 0.00000 0.66596 -0.25778 0.00000
|
||
|
82 9D-2 0.00000 0.53799 0.00000 0.00000 0.41445
|
||
|
83 10F 0 0.00829 0.00000 0.00787 0.00956 0.00000
|
||
|
84 10F+1 0.00000 -0.00009 0.00000 0.00000 -0.01013
|
||
|
85 10F-1 0.04072 0.00000 0.00159 -0.01301 0.00000
|
||
|
86 10F+2 0.03667 0.00000 0.00497 0.00851 0.00000
|
||
|
87 10F-2 0.00000 -0.00030 0.00000 0.00000 0.00475
|
||
|
88 10F+3 0.00000 -0.01077 0.00000 0.00000 0.00903
|
||
|
89 10F-3 -0.01529 0.00000 -0.00857 -0.01886 0.00000
|
||
|
90 3 H 1S 0.00164 0.00000 -0.00526 0.01016 0.00000
|
||
|
91 2S 0.49290 0.00000 0.03768 0.16521 0.00000
|
||
|
92 3S -9.40992 0.00000 -2.69524 -1.17763 0.00000
|
||
|
93 4S -0.90329 0.00000 -0.53530 0.00058 0.00000
|
||
|
94 5PX 0.00000 -0.02696 0.00000 0.00000 -0.04257
|
||
|
95 5PY 0.04127 0.00000 -0.00460 0.09144 0.00000
|
||
|
96 5PZ 0.03227 0.00000 0.01169 -0.06376 0.00000
|
||
|
97 6PX 0.00000 0.19273 0.00000 0.00000 0.32076
|
||
|
98 6PY -0.17021 0.00000 0.11191 -0.71485 0.00000
|
||
|
99 6PZ -0.09694 0.00000 -0.05205 0.44895 0.00000
|
||
|
100 7PX 0.00000 -0.19424 0.00000 0.00000 -0.31568
|
||
|
101 7PY -3.24673 0.00000 -1.24849 0.33455 0.00000
|
||
|
102 7PZ -3.06270 0.00000 -0.55647 -0.55372 0.00000
|
||
|
103 8D 0 0.00009 0.00000 0.03362 0.00874 0.00000
|
||
|
104 8D+1 0.00000 0.05913 0.00000 0.00000 -0.06991
|
||
|
105 8D-1 0.04309 0.00000 -0.03149 -0.03469 0.00000
|
||
|
106 8D+2 0.00146 0.00000 -0.08295 -0.02751 0.00000
|
||
|
107 8D-2 0.00000 -0.06756 0.00000 0.00000 0.05348
|
||
|
108 9D 0 -0.07886 0.00000 -0.26913 -0.02380 0.00000
|
||
|
109 9D+1 0.00000 -0.44855 0.00000 0.00000 0.56637
|
||
|
110 9D-1 -0.60393 0.00000 0.18141 0.26808 0.00000
|
||
|
111 9D+2 0.13577 0.00000 0.66596 0.25778 0.00000
|
||
|
112 9D-2 0.00000 0.53799 0.00000 0.00000 -0.41445
|
||
|
113 10F 0 0.00829 0.00000 0.00787 -0.00956 0.00000
|
||
|
114 10F+1 0.00000 0.00009 0.00000 0.00000 -0.01013
|
||
|
115 10F-1 -0.04072 0.00000 -0.00159 -0.01301 0.00000
|
||
|
116 10F+2 0.03667 0.00000 0.00497 -0.00851 0.00000
|
||
|
117 10F-2 0.00000 -0.00030 0.00000 0.00000 -0.00475
|
||
|
118 10F+3 0.00000 0.01077 0.00000 0.00000 0.00903
|
||
|
119 10F-3 0.01529 0.00000 0.00857 -0.01886 0.00000
|
||
|
51 52 53 54 55
|
||
|
(A2)--V (B1)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 2.33275 2.38437 2.43746 2.45508 2.65064
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.01650 0.02558
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.02116 0.05263
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.19751 0.33338
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.08678 1.61721
|
||
|
5 5S 0.00000 0.00000 0.00000 1.37806 -1.46100
|
||
|
6 6S 0.00000 0.00000 0.00000 0.99280 0.19270
|
||
|
7 7PX 0.00000 0.00109 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.02480 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.01282 0.03295
|
||
|
10 8PX 0.00000 -0.02992 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.01748 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00111 0.07891
|
||
|
13 9PX 0.00000 0.01985 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.13893 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.23908 -0.47014
|
||
|
16 10PX 0.00000 0.01240 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 1.31656 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -1.15316 0.52592
|
||
|
19 11PX 0.00000 0.20126 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.52084 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.41911 -0.12791
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.33044 0.22108
|
||
|
23 12D+1 0.00000 -0.11544 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -1.19277 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.35928 0.60961
|
||
|
26 12D-2 0.05563 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.18872 0.42877
|
||
|
28 13D+1 0.00000 -0.04013 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.15337 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.04031 0.34865
|
||
|
31 13D-2 -0.05965 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.39230 -0.24692
|
||
|
33 14D+1 0.00000 0.28070 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.14189 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.21017 -0.01147
|
||
|
36 14D-2 -0.24312 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.48773 -0.47590
|
||
|
38 15F+1 0.00000 -0.31514 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.84335 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.52235 -0.96119
|
||
|
41 15F-2 0.44300 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.09575 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.37296 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.41043 0.02886
|
||
|
45 16F+1 0.00000 0.22438 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.07059 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.16523 0.59038
|
||
|
48 16F-2 -0.39996 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.28935 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.26797 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.14117 0.15307
|
||
|
52 17G+1 0.00000 -0.17686 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.06744 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.12786 -0.03390
|
||
|
55 17G-2 0.14602 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.21160 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.16863 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.11825 0.04726
|
||
|
59 17G-4 -0.18352 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 -0.00041 0.00625 0.00311
|
||
|
61 2S 0.00000 0.00000 -0.19041 0.02258 0.10231
|
||
|
62 3S 0.00000 0.00000 -1.29984 -1.22128 0.91744
|
||
|
63 4S 0.00000 0.00000 -0.50515 -0.13558 -0.42808
|
||
|
64 5PX -0.11632 -0.11180 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 -0.02771 0.05980 0.08808
|
||
|
66 5PZ 0.00000 0.00000 -0.04319 0.10199 -0.02941
|
||
|
67 6PX 0.88078 0.87006 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.17841 -0.43305 -0.87178
|
||
|
69 6PZ 0.00000 0.00000 0.36001 -0.83618 0.33896
|
||
|
70 7PX -0.45628 -0.60592 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.43979 0.47792 0.96107
|
||
|
72 7PZ 0.00000 0.00000 -0.44329 0.30533 0.12409
|
||
|
73 8D 0 0.00000 0.00000 -0.05757 0.00014 -0.02450
|
||
|
74 8D+1 -0.02589 0.01825 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 -0.05427 0.00988 -0.03847
|
||
|
76 8D+2 0.00000 0.00000 0.03506 0.01502 -0.03217
|
||
|
77 8D-2 -0.00331 0.02977 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.50293 -0.00716 0.27773
|
||
|
79 9D+1 0.22893 -0.13738 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.48838 -0.06391 0.32043
|
||
|
81 9D+2 0.00000 0.00000 -0.27851 -0.12461 0.30612
|
||
|
82 9D-2 0.00284 -0.24872 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 -0.00772 0.01998 0.01020
|
||
|
84 10F+1 -0.01185 -0.00564 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00926 -0.02496 -0.00093
|
||
|
86 10F+2 0.00000 0.00000 -0.00189 0.00309 0.01676
|
||
|
87 10F-2 0.02439 0.02514 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00855 0.01667 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00162 0.00046 -0.01769
|
||
|
90 3 H 1S 0.00000 0.00000 0.00041 0.00625 0.00311
|
||
|
91 2S 0.00000 0.00000 0.19041 0.02258 0.10231
|
||
|
92 3S 0.00000 0.00000 1.29984 -1.22128 0.91744
|
||
|
93 4S 0.00000 0.00000 0.50515 -0.13558 -0.42808
|
||
|
94 5PX 0.11632 -0.11180 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 -0.02771 -0.05980 -0.08808
|
||
|
96 5PZ 0.00000 0.00000 0.04319 0.10199 -0.02941
|
||
|
97 6PX -0.88078 0.87006 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 0.00000 0.17841 0.43305 0.87178
|
||
|
99 6PZ 0.00000 0.00000 -0.36001 -0.83618 0.33896
|
||
|
100 7PX 0.45628 -0.60592 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00000 0.00000 0.43979 -0.47792 -0.96107
|
||
|
102 7PZ 0.00000 0.00000 0.44329 0.30533 0.12409
|
||
|
103 8D 0 0.00000 0.00000 0.05757 0.00014 -0.02450
|
||
|
104 8D+1 0.02589 0.01825 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 -0.05427 -0.00988 0.03847
|
||
|
106 8D+2 0.00000 0.00000 -0.03506 0.01502 -0.03217
|
||
|
107 8D-2 -0.00331 -0.02977 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 -0.50293 -0.00716 0.27773
|
||
|
109 9D+1 -0.22893 -0.13738 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00000 0.00000 0.48838 0.06391 -0.32043
|
||
|
111 9D+2 0.00000 0.00000 0.27851 -0.12461 0.30612
|
||
|
112 9D-2 0.00284 0.24872 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00000 0.00000 0.00772 0.01998 0.01020
|
||
|
114 10F+1 0.01185 -0.00564 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00000 0.00926 0.02496 0.00093
|
||
|
116 10F+2 0.00000 0.00000 0.00189 0.00309 0.01676
|
||
|
117 10F-2 0.02439 -0.02514 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.00855 0.01667 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00000 0.00000 0.00162 -0.00046 0.01769
|
||
|
56 57 58 59 60
|
||
|
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 2.67492 2.78258 2.78305 2.80845 2.86293
|
||
|
1 1 P 1S 0.00000 0.00000 -0.00915 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.01744 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.11363 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.32295 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.18543 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.13783 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.04138 0.00000
|
||
|
8 7PY 0.11783 0.00000 0.00000 0.00000 -0.04884
|
||
|
9 7PZ 0.00000 0.00000 -0.01386 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00979 0.00000
|
||
|
11 8PY 0.13783 0.00000 0.00000 0.00000 -0.06024
|
||
|
12 8PZ 0.00000 0.00000 -0.04028 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00973 0.00000
|
||
|
14 9PY -0.81117 0.00000 0.00000 0.00000 0.41546
|
||
|
15 9PZ 0.00000 0.00000 0.30129 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 -1.21619 0.00000
|
||
|
17 10PY -0.85670 0.00000 0.00000 0.00000 -0.02889
|
||
|
18 10PZ 0.00000 0.00000 -0.89015 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.13714 0.00000
|
||
|
20 11PY -0.20182 0.00000 0.00000 0.00000 -0.17310
|
||
|
21 11PZ 0.00000 0.00000 -0.15680 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.88964 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.63326 0.00000
|
||
|
24 12D-1 -0.31551 0.00000 0.00000 0.00000 0.14597
|
||
|
25 12D+2 0.00000 0.00000 0.35330 0.00000 0.00000
|
||
|
26 12D-2 0.00000 -0.67280 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.44766 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.69753 0.00000
|
||
|
29 13D-1 0.53985 0.00000 0.00000 0.00000 -0.71318
|
||
|
30 13D+2 0.00000 0.00000 0.34111 0.00000 0.00000
|
||
|
31 13D-2 0.00000 -0.75299 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.10528 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.15620 0.00000
|
||
|
34 14D-1 -0.23499 0.00000 0.00000 0.00000 0.24189
|
||
|
35 14D+2 0.00000 0.00000 0.04275 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.16078 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.72397 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.52488 0.00000
|
||
|
39 15F-1 1.00146 0.00000 0.00000 0.00000 0.55856
|
||
|
40 15F+2 0.00000 0.00000 -0.00258 0.00000 0.00000
|
||
|
41 15F-2 0.00000 1.11247 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.73727 0.00000
|
||
|
43 15F-3 -0.00967 0.00000 0.00000 0.00000 0.66583
|
||
|
44 16F 0 0.00000 0.00000 0.18821 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.22870 0.00000
|
||
|
46 16F-1 -0.59690 0.00000 0.00000 0.00000 -0.10638
|
||
|
47 16F+2 0.00000 0.00000 -0.27861 0.00000 0.00000
|
||
|
48 16F-2 0.00000 -0.37097 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.35141 0.00000
|
||
|
50 16F-3 0.32270 0.00000 0.00000 0.00000 -0.77709
|
||
|
51 17G 0 0.00000 0.00000 -0.18036 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.18838 0.00000
|
||
|
53 17G-1 -0.17185 0.00000 0.00000 0.00000 -0.37882
|
||
|
54 17G+2 0.00000 0.00000 0.31628 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.17106 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.05765 0.00000
|
||
|
57 17G-3 -0.12035 0.00000 0.00000 0.00000 -0.03370
|
||
|
58 17G+4 0.00000 0.00000 0.21907 0.00000 0.00000
|
||
|
59 17G-4 0.00000 -0.05567 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00419 0.00000 -0.01112 0.00000 0.01203
|
||
|
61 2S -0.28621 0.00000 0.06181 0.00000 0.07932
|
||
|
62 3S 0.60044 0.00000 -0.14310 0.00000 -0.64946
|
||
|
63 4S 0.63775 0.00000 0.08404 0.00000 -0.12638
|
||
|
64 5PX 0.00000 0.07829 0.00000 0.08041 0.00000
|
||
|
65 5PY -0.02484 0.00000 0.02422 0.00000 0.05501
|
||
|
66 5PZ 0.07166 0.00000 0.06042 0.00000 0.03773
|
||
|
67 6PX 0.00000 -0.64970 0.00000 -0.65911 0.00000
|
||
|
68 6PY 0.33795 0.00000 -0.17877 0.00000 -0.50189
|
||
|
69 6PZ -0.73842 0.00000 -0.52854 0.00000 -0.27956
|
||
|
70 7PX 0.00000 1.45458 0.00000 1.41625 0.00000
|
||
|
71 7PY -0.58503 0.00000 0.61407 0.00000 1.36069
|
||
|
72 7PZ 1.53439 0.00000 1.12733 0.00000 0.28384
|
||
|
73 8D 0 -0.05492 0.00000 -0.07899 0.00000 -0.03585
|
||
|
74 8D+1 0.00000 -0.06470 0.00000 -0.06146 0.00000
|
||
|
75 8D-1 0.03010 0.00000 0.01683 0.00000 -0.00163
|
||
|
76 8D+2 0.02407 0.00000 -0.03893 0.00000 -0.05066
|
||
|
77 8D-2 0.00000 0.06304 0.00000 0.06507 0.00000
|
||
|
78 9D 0 0.59461 0.00000 0.72687 0.00000 0.45261
|
||
|
79 9D+1 0.00000 0.67257 0.00000 0.62499 0.00000
|
||
|
80 9D-1 -0.37735 0.00000 -0.19689 0.00000 0.12692
|
||
|
81 9D+2 -0.20753 0.00000 0.31822 0.00000 0.59629
|
||
|
82 9D-2 0.00000 -0.66295 0.00000 -0.65543 0.00000
|
||
|
83 10F 0 0.00100 0.00000 -0.01708 0.00000 0.04495
|
||
|
84 10F+1 0.00000 0.00477 0.00000 0.00688 0.00000
|
||
|
85 10F-1 -0.04102 0.00000 0.00224 0.00000 0.00401
|
||
|
86 10F+2 -0.02283 0.00000 -0.02951 0.00000 0.02882
|
||
|
87 10F-2 0.00000 -0.01189 0.00000 -0.00065 0.00000
|
||
|
88 10F+3 0.00000 -0.00833 0.00000 -0.00667 0.00000
|
||
|
89 10F-3 0.00623 0.00000 -0.01541 0.00000 0.00629
|
||
|
90 3 H 1S 0.00419 0.00000 -0.01112 0.00000 -0.01203
|
||
|
91 2S 0.28621 0.00000 0.06181 0.00000 -0.07932
|
||
|
92 3S -0.60044 0.00000 -0.14310 0.00000 0.64946
|
||
|
93 4S -0.63775 0.00000 0.08404 0.00000 0.12638
|
||
|
94 5PX 0.00000 -0.07829 0.00000 0.08041 0.00000
|
||
|
95 5PY -0.02484 0.00000 -0.02422 0.00000 0.05501
|
||
|
96 5PZ -0.07166 0.00000 0.06042 0.00000 -0.03773
|
||
|
97 6PX 0.00000 0.64970 0.00000 -0.65911 0.00000
|
||
|
98 6PY 0.33795 0.00000 0.17877 0.00000 -0.50189
|
||
|
99 6PZ 0.73842 0.00000 -0.52854 0.00000 0.27956
|
||
|
100 7PX 0.00000 -1.45458 0.00000 1.41625 0.00000
|
||
|
101 7PY -0.58503 0.00000 -0.61407 0.00000 1.36069
|
||
|
102 7PZ -1.53439 0.00000 1.12733 0.00000 -0.28384
|
||
|
103 8D 0 0.05492 0.00000 -0.07899 0.00000 0.03585
|
||
|
104 8D+1 0.00000 0.06470 0.00000 -0.06146 0.00000
|
||
|
105 8D-1 0.03010 0.00000 -0.01683 0.00000 -0.00163
|
||
|
106 8D+2 -0.02407 0.00000 -0.03893 0.00000 0.05066
|
||
|
107 8D-2 0.00000 0.06304 0.00000 -0.06507 0.00000
|
||
|
108 9D 0 -0.59461 0.00000 0.72687 0.00000 -0.45261
|
||
|
109 9D+1 0.00000 -0.67257 0.00000 0.62499 0.00000
|
||
|
110 9D-1 -0.37735 0.00000 0.19689 0.00000 0.12692
|
||
|
111 9D+2 0.20753 0.00000 0.31822 0.00000 -0.59629
|
||
|
112 9D-2 0.00000 -0.66295 0.00000 0.65543 0.00000
|
||
|
113 10F 0 -0.00100 0.00000 -0.01708 0.00000 -0.04495
|
||
|
114 10F+1 0.00000 -0.00477 0.00000 0.00688 0.00000
|
||
|
115 10F-1 -0.04102 0.00000 -0.00224 0.00000 0.00401
|
||
|
116 10F+2 0.02283 0.00000 -0.02951 0.00000 -0.02882
|
||
|
117 10F-2 0.00000 -0.01189 0.00000 0.00065 0.00000
|
||
|
118 10F+3 0.00000 0.00833 0.00000 -0.00667 0.00000
|
||
|
119 10F-3 0.00623 0.00000 0.01541 0.00000 0.00629
|
||
|
61 62 63 64 65
|
||
|
(A1)--V (B1)--V (A2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 2.87299 2.87314 2.87741 2.88522 2.97750
|
||
|
1 1 P 1S -0.00116 0.00000 0.00000 0.00000 -0.01804
|
||
|
2 2S -0.00154 0.00000 0.00000 0.00000 0.02263
|
||
|
3 3S -0.01534 0.00000 0.00000 0.00000 -0.19512
|
||
|
4 4S -0.11693 0.00000 0.00000 0.00000 -2.10342
|
||
|
5 5S 0.18896 0.00000 0.00000 0.00000 4.91818
|
||
|
6 6S 0.10904 0.00000 0.00000 0.00000 0.99744
|
||
|
7 7PX 0.00000 0.00038 0.00000 -0.00163 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00555 0.00000 0.00000 0.00000 0.04404
|
||
|
10 8PX 0.00000 0.00348 0.00000 -0.01122 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.01355 0.00000 0.00000 0.00000 0.05851
|
||
|
13 9PX 0.00000 -0.01129 0.00000 0.03741 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.06956 0.00000 0.00000 0.00000 -0.05361
|
||
|
16 10PX 0.00000 0.09147 0.00000 -0.29994 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.40221 0.00000 0.00000 0.00000 -2.86053
|
||
|
19 11PX 0.00000 0.01257 0.00000 -0.02147 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.04188 0.00000 0.00000 0.00000 -0.04339
|
||
|
22 12D 0 0.69948 0.00000 0.00000 0.00000 0.07284
|
||
|
23 12D+1 0.00000 -0.23664 0.00000 0.71262 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.33943 0.00000 0.00000 0.00000 0.00329
|
||
|
26 12D-2 0.00000 0.00000 -0.73103 0.00000 0.00000
|
||
|
27 13D 0 -0.97693 0.00000 0.00000 0.00000 0.90921
|
||
|
28 13D+1 0.00000 0.40173 0.00000 -1.30046 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.59226 0.00000 0.00000 0.00000 -1.67921
|
||
|
31 13D-2 0.00000 0.00000 1.41330 0.00000 0.00000
|
||
|
32 14D 0 1.05317 0.00000 0.00000 0.00000 -0.64328
|
||
|
33 14D+1 0.00000 -0.39099 0.00000 1.33420 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.61681 0.00000 0.00000 0.00000 1.13499
|
||
|
36 14D-2 0.00000 0.00000 -1.41233 0.00000 0.00000
|
||
|
37 15F 0 0.08383 0.00000 0.00000 0.00000 0.02471
|
||
|
38 15F+1 0.00000 -0.51811 0.00000 -0.16451 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 -0.10650 0.00000 0.00000 0.00000 0.38264
|
||
|
41 15F-2 0.00000 0.00000 0.03046 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.38188 0.00000 -0.14335 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.45970 0.00000 0.00000 0.00000 0.17002
|
||
|
45 16F+1 0.00000 1.01894 0.00000 0.12591 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.12241 0.00000 0.00000 0.00000 -0.01388
|
||
|
48 16F-2 0.00000 0.00000 0.23205 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.64578 0.00000 0.45962 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.25701 0.00000 0.00000 0.00000 -0.06640
|
||
|
52 17G+1 0.00000 -0.12964 0.00000 0.16603 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 -0.18077 0.00000 0.00000 0.00000 0.27872
|
||
|
55 17G-2 0.00000 0.00000 -0.10121 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.05194 0.00000 -0.16139 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.26283 0.00000 0.00000 0.00000 -0.44853
|
||
|
59 17G-4 0.00000 0.00000 0.27645 0.00000 0.00000
|
||
|
60 2 H 1S -0.00232 0.00000 0.00000 0.00000 0.00155
|
||
|
61 2S 0.03570 0.00000 0.00000 0.00000 0.30728
|
||
|
62 3S -0.18364 0.00000 0.00000 0.00000 -2.81619
|
||
|
63 4S -0.00557 0.00000 0.00000 0.00000 -0.19412
|
||
|
64 5PX 0.00000 -0.00690 0.01669 0.02033 0.00000
|
||
|
65 5PY 0.00865 0.00000 0.00000 0.00000 -0.00075
|
||
|
66 5PZ 0.01596 0.00000 0.00000 0.00000 -0.00084
|
||
|
67 6PX 0.00000 0.05836 -0.13854 -0.16606 0.00000
|
||
|
68 6PY -0.07630 0.00000 0.00000 0.00000 -0.02942
|
||
|
69 6PZ -0.13330 0.00000 0.00000 0.00000 0.03875
|
||
|
70 7PX 0.00000 -0.11095 0.27040 0.32173 0.00000
|
||
|
71 7PY 0.26563 0.00000 0.00000 0.00000 1.15219
|
||
|
72 7PZ 0.22919 0.00000 0.00000 0.00000 -1.02677
|
||
|
73 8D 0 -0.02750 0.00000 0.00000 0.00000 -0.00125
|
||
|
74 8D+1 0.00000 -0.00357 -0.01821 -0.02221 0.00000
|
||
|
75 8D-1 0.00405 0.00000 0.00000 0.00000 -0.00765
|
||
|
76 8D+2 -0.01898 0.00000 0.00000 0.00000 0.00922
|
||
|
77 8D-2 0.00000 -0.01420 0.01752 0.02011 0.00000
|
||
|
78 9D 0 0.17996 0.00000 0.00000 0.00000 -0.01512
|
||
|
79 9D+1 0.00000 -0.01003 0.12543 0.13711 0.00000
|
||
|
80 9D-1 -0.02182 0.00000 0.00000 0.00000 0.22404
|
||
|
81 9D+2 0.10541 0.00000 0.00000 0.00000 0.00486
|
||
|
82 9D-2 0.00000 0.06639 -0.10874 -0.15928 0.00000
|
||
|
83 10F 0 -0.02188 0.00000 0.00000 0.00000 0.00468
|
||
|
84 10F+1 0.00000 -0.02768 -0.01234 -0.02290 0.00000
|
||
|
85 10F-1 0.02373 0.00000 0.00000 0.00000 0.01741
|
||
|
86 10F+2 -0.00642 0.00000 0.00000 0.00000 0.02624
|
||
|
87 10F-2 0.00000 -0.00302 0.02103 0.02194 0.00000
|
||
|
88 10F+3 0.00000 -0.03012 0.01821 0.00878 0.00000
|
||
|
89 10F-3 0.02561 0.00000 0.00000 0.00000 -0.01416
|
||
|
90 3 H 1S -0.00232 0.00000 0.00000 0.00000 0.00155
|
||
|
91 2S 0.03570 0.00000 0.00000 0.00000 0.30728
|
||
|
92 3S -0.18364 0.00000 0.00000 0.00000 -2.81619
|
||
|
93 4S -0.00557 0.00000 0.00000 0.00000 -0.19412
|
||
|
94 5PX 0.00000 -0.00690 -0.01669 0.02033 0.00000
|
||
|
95 5PY -0.00865 0.00000 0.00000 0.00000 0.00075
|
||
|
96 5PZ 0.01596 0.00000 0.00000 0.00000 -0.00084
|
||
|
97 6PX 0.00000 0.05836 0.13854 -0.16606 0.00000
|
||
|
98 6PY 0.07630 0.00000 0.00000 0.00000 0.02942
|
||
|
99 6PZ -0.13330 0.00000 0.00000 0.00000 0.03875
|
||
|
100 7PX 0.00000 -0.11095 -0.27040 0.32173 0.00000
|
||
|
101 7PY -0.26563 0.00000 0.00000 0.00000 -1.15219
|
||
|
102 7PZ 0.22919 0.00000 0.00000 0.00000 -1.02677
|
||
|
103 8D 0 -0.02750 0.00000 0.00000 0.00000 -0.00125
|
||
|
104 8D+1 0.00000 -0.00357 0.01821 -0.02221 0.00000
|
||
|
105 8D-1 -0.00405 0.00000 0.00000 0.00000 0.00765
|
||
|
106 8D+2 -0.01898 0.00000 0.00000 0.00000 0.00922
|
||
|
107 8D-2 0.00000 0.01420 0.01752 -0.02011 0.00000
|
||
|
108 9D 0 0.17996 0.00000 0.00000 0.00000 -0.01512
|
||
|
109 9D+1 0.00000 -0.01003 -0.12543 0.13711 0.00000
|
||
|
110 9D-1 0.02182 0.00000 0.00000 0.00000 -0.22404
|
||
|
111 9D+2 0.10541 0.00000 0.00000 0.00000 0.00486
|
||
|
112 9D-2 0.00000 -0.06639 -0.10874 0.15928 0.00000
|
||
|
113 10F 0 -0.02188 0.00000 0.00000 0.00000 0.00468
|
||
|
114 10F+1 0.00000 -0.02768 0.01234 -0.02290 0.00000
|
||
|
115 10F-1 -0.02373 0.00000 0.00000 0.00000 -0.01741
|
||
|
116 10F+2 -0.00642 0.00000 0.00000 0.00000 0.02624
|
||
|
117 10F-2 0.00000 0.00302 0.02103 -0.02194 0.00000
|
||
|
118 10F+3 0.00000 -0.03012 -0.01821 0.00878 0.00000
|
||
|
119 10F-3 -0.02561 0.00000 0.00000 0.00000 0.01416
|
||
|
66 67 68 69 70
|
||
|
(A1)--V (B1)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 3.01235 3.03454 3.04405 3.06506 3.10354
|
||
|
1 1 P 1S -0.00026 0.00000 0.00000 0.00000 -0.00766
|
||
|
2 2S 0.00254 0.00000 0.00000 0.00000 0.01685
|
||
|
3 3S 0.00147 0.00000 0.00000 0.00000 -0.11494
|
||
|
4 4S -0.01348 0.00000 0.00000 0.00000 -3.82533
|
||
|
5 5S -0.00884 0.00000 0.00000 0.00000 10.29844
|
||
|
6 6S 1.18420 0.00000 0.00000 0.00000 4.72491
|
||
|
7 7PX 0.00000 0.00986 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.09863 0.00000
|
||
|
9 7PZ -0.01682 0.00000 0.00000 0.00000 0.18999
|
||
|
10 8PX 0.00000 -0.01831 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.14666 0.00000
|
||
|
12 8PZ 0.01729 0.00000 0.00000 0.00000 0.16493
|
||
|
13 9PX 0.00000 -0.11395 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.31852 0.00000
|
||
|
15 9PZ 0.20082 0.00000 0.00000 0.00000 -0.58280
|
||
|
16 10PX 0.00000 0.28374 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -4.02342 0.00000
|
||
|
18 10PZ -1.05151 0.00000 0.00000 0.00000 -6.73678
|
||
|
19 11PX 0.00000 0.09810 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.52828 0.00000
|
||
|
21 11PZ -0.48500 0.00000 0.00000 0.00000 -0.95985
|
||
|
22 12D 0 1.02762 0.00000 0.00000 0.00000 0.74683
|
||
|
23 12D+1 0.00000 -0.40030 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 1.67592 0.00000
|
||
|
25 12D+2 0.10551 0.00000 0.00000 0.00000 -1.60421
|
||
|
26 12D-2 0.00000 0.00000 -0.28303 0.00000 0.00000
|
||
|
27 13D 0 -0.08481 0.00000 0.00000 0.00000 0.57718
|
||
|
28 13D+1 0.00000 0.17978 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 1.95118 0.00000
|
||
|
30 13D+2 0.42027 0.00000 0.00000 0.00000 -1.88216
|
||
|
31 13D-2 0.00000 0.00000 -0.26116 0.00000 0.00000
|
||
|
32 14D 0 0.21626 0.00000 0.00000 0.00000 -0.05682
|
||
|
33 14D+1 0.00000 -0.12456 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.57248 0.00000
|
||
|
35 14D+2 -0.27104 0.00000 0.00000 0.00000 0.52852
|
||
|
36 14D-2 0.00000 0.00000 0.19662 0.00000 0.00000
|
||
|
37 15F 0 -1.00106 0.00000 0.00000 0.00000 0.55970
|
||
|
38 15F+1 0.00000 0.54958 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.70021 0.00000
|
||
|
40 15F+2 0.07848 0.00000 0.00000 0.00000 1.93248
|
||
|
41 15F-2 0.00000 0.00000 0.69570 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.57432 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.73312 0.00000
|
||
|
44 16F 0 0.90788 0.00000 0.00000 0.00000 -0.04615
|
||
|
45 16F+1 0.00000 -0.64025 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.22945 0.00000
|
||
|
47 16F+2 -0.36980 0.00000 0.00000 0.00000 -0.58304
|
||
|
48 16F-2 0.00000 0.00000 -0.65989 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.77495 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.82978 0.00000
|
||
|
51 17G 0 0.15288 0.00000 0.00000 0.00000 -0.19539
|
||
|
52 17G+1 0.00000 -0.36458 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.18625 0.00000
|
||
|
54 17G+2 -0.41535 0.00000 0.00000 0.00000 -0.51916
|
||
|
55 17G-2 0.00000 0.00000 0.07210 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.58376 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 -0.21485 0.00000
|
||
|
58 17G+4 -0.49101 0.00000 0.00000 0.00000 0.49240
|
||
|
59 17G-4 0.00000 0.00000 0.90079 0.00000 0.00000
|
||
|
60 2 H 1S 0.00668 0.00000 0.00000 -0.02579 0.03111
|
||
|
61 2S 0.10167 0.00000 0.00000 -0.34363 0.16307
|
||
|
62 3S -0.56847 0.00000 0.00000 4.39113 -7.07555
|
||
|
63 4S -0.36252 0.00000 0.00000 0.69156 -1.20099
|
||
|
64 5PX 0.00000 0.01392 -0.01245 0.00000 0.00000
|
||
|
65 5PY 0.01983 0.00000 0.00000 -0.03938 -0.00475
|
||
|
66 5PZ 0.00162 0.00000 0.00000 -0.02280 0.01901
|
||
|
67 6PX 0.00000 -0.03961 0.06086 0.00000 0.00000
|
||
|
68 6PY -0.20826 0.00000 0.00000 0.31379 0.02632
|
||
|
69 6PZ -0.05660 0.00000 0.00000 0.09766 -0.15850
|
||
|
70 7PX 0.00000 -0.35842 0.35217 0.00000 0.00000
|
||
|
71 7PY 0.82871 0.00000 0.00000 -1.98477 2.46191
|
||
|
72 7PZ 0.51480 0.00000 0.00000 1.40127 -2.59013
|
||
|
73 8D 0 -0.01544 0.00000 0.00000 0.03852 0.01997
|
||
|
74 8D+1 0.00000 -0.02394 -0.01742 0.00000 0.00000
|
||
|
75 8D-1 -0.00774 0.00000 0.00000 0.01964 -0.04188
|
||
|
76 8D+2 0.00174 0.00000 0.00000 0.04209 -0.03196
|
||
|
77 8D-2 0.00000 0.01091 -0.03289 0.00000 0.00000
|
||
|
78 9D 0 0.22901 0.00000 0.00000 -0.27074 -0.37587
|
||
|
79 9D+1 0.00000 0.14264 0.24787 0.00000 0.00000
|
||
|
80 9D-1 0.02737 0.00000 0.00000 -0.41405 0.79076
|
||
|
81 9D+2 0.08025 0.00000 0.00000 -0.57551 0.47453
|
||
|
82 9D-2 0.00000 0.00499 0.21385 0.00000 0.00000
|
||
|
83 10F 0 -0.00752 0.00000 0.00000 0.02067 -0.00569
|
||
|
84 10F+1 0.00000 -0.01413 -0.00364 0.00000 0.00000
|
||
|
85 10F-1 -0.03453 0.00000 0.00000 -0.03735 0.03447
|
||
|
86 10F+2 0.01558 0.00000 0.00000 -0.03154 0.00843
|
||
|
87 10F-2 0.00000 0.04164 -0.04154 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.01794 -0.01493 0.00000 0.00000
|
||
|
89 10F-3 -0.02107 0.00000 0.00000 -0.00103 -0.00257
|
||
|
90 3 H 1S 0.00668 0.00000 0.00000 0.02579 0.03111
|
||
|
91 2S 0.10167 0.00000 0.00000 0.34363 0.16307
|
||
|
92 3S -0.56847 0.00000 0.00000 -4.39113 -7.07555
|
||
|
93 4S -0.36252 0.00000 0.00000 -0.69156 -1.20099
|
||
|
94 5PX 0.00000 0.01392 0.01245 0.00000 0.00000
|
||
|
95 5PY -0.01983 0.00000 0.00000 -0.03938 0.00475
|
||
|
96 5PZ 0.00162 0.00000 0.00000 0.02280 0.01901
|
||
|
97 6PX 0.00000 -0.03961 -0.06086 0.00000 0.00000
|
||
|
98 6PY 0.20826 0.00000 0.00000 0.31379 -0.02632
|
||
|
99 6PZ -0.05660 0.00000 0.00000 -0.09766 -0.15850
|
||
|
100 7PX 0.00000 -0.35842 -0.35217 0.00000 0.00000
|
||
|
101 7PY -0.82871 0.00000 0.00000 -1.98477 -2.46191
|
||
|
102 7PZ 0.51480 0.00000 0.00000 -1.40127 -2.59013
|
||
|
103 8D 0 -0.01544 0.00000 0.00000 -0.03852 0.01997
|
||
|
104 8D+1 0.00000 -0.02394 0.01742 0.00000 0.00000
|
||
|
105 8D-1 0.00774 0.00000 0.00000 0.01964 0.04188
|
||
|
106 8D+2 0.00174 0.00000 0.00000 -0.04209 -0.03196
|
||
|
107 8D-2 0.00000 -0.01091 -0.03289 0.00000 0.00000
|
||
|
108 9D 0 0.22901 0.00000 0.00000 0.27074 -0.37587
|
||
|
109 9D+1 0.00000 0.14264 -0.24787 0.00000 0.00000
|
||
|
110 9D-1 -0.02737 0.00000 0.00000 -0.41405 -0.79076
|
||
|
111 9D+2 0.08025 0.00000 0.00000 0.57551 0.47453
|
||
|
112 9D-2 0.00000 -0.00499 0.21385 0.00000 0.00000
|
||
|
113 10F 0 -0.00752 0.00000 0.00000 -0.02067 -0.00569
|
||
|
114 10F+1 0.00000 -0.01413 0.00364 0.00000 0.00000
|
||
|
115 10F-1 0.03453 0.00000 0.00000 -0.03735 -0.03447
|
||
|
116 10F+2 0.01558 0.00000 0.00000 0.03154 0.00843
|
||
|
117 10F-2 0.00000 -0.04164 -0.04154 0.00000 0.00000
|
||
|
118 10F+3 0.00000 0.01794 0.01493 0.00000 0.00000
|
||
|
119 10F-3 0.02107 0.00000 0.00000 -0.00103 0.00257
|
||
|
71 72 73 74 75
|
||
|
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 3.10372 3.13345 3.18815 3.19433 3.28163
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01463
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01024
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.14814
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.06144
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.52468
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.27977
|
||
|
7 7PX 0.00000 0.00000 0.00584 0.00000 0.00000
|
||
|
8 7PY -0.01392 0.00000 0.00000 0.21024 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.09279
|
||
|
10 8PX 0.00000 0.00000 -0.00902 0.00000 0.00000
|
||
|
11 8PY 0.00132 0.00000 0.00000 0.17400 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02474
|
||
|
13 9PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
14 9PY 0.08104 0.00000 0.00000 -0.54730 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.54414
|
||
|
16 10PX 0.00000 0.00000 -0.22348 0.00000 0.00000
|
||
|
17 10PY -0.27183 0.00000 0.00000 -7.89878 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.60659
|
||
|
19 11PX 0.00000 0.00000 0.00446 0.00000 0.00000
|
||
|
20 11PY 0.29604 0.00000 0.00000 -0.85207 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.03033
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.27734
|
||
|
23 12D+1 0.00000 0.00000 0.04718 0.00000 0.00000
|
||
|
24 12D-1 -0.48849 0.00000 0.00000 3.33243 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.29205
|
||
|
26 12D-2 0.00000 0.23790 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.18845
|
||
|
28 13D+1 0.00000 0.00000 0.53068 0.00000 0.00000
|
||
|
29 13D-1 0.94128 0.00000 0.00000 3.42164 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.18043
|
||
|
31 13D-2 0.00000 -0.34938 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.05707
|
||
|
33 14D+1 0.00000 0.00000 -0.33262 0.00000 0.00000
|
||
|
34 14D-1 -0.82029 0.00000 0.00000 -0.76190 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.36911
|
||
|
36 14D-2 0.00000 0.21913 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.65867
|
||
|
38 15F+1 0.00000 0.00000 -0.39011 0.00000 0.00000
|
||
|
39 15F-1 0.17106 0.00000 0.00000 -1.87817 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.13529
|
||
|
41 15F-2 0.00000 -0.58335 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.28171 0.00000 0.00000
|
||
|
43 15F-3 -0.30897 0.00000 0.00000 0.66199 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.44928
|
||
|
45 16F+1 0.00000 0.00000 0.03536 0.00000 0.00000
|
||
|
46 16F-1 -0.14482 0.00000 0.00000 0.67526 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.03529
|
||
|
48 16F-2 0.00000 0.74683 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.24645 0.00000 0.00000
|
||
|
50 16F-3 0.19555 0.00000 0.00000 -0.00785 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.82616
|
||
|
52 17G+1 0.00000 0.00000 0.88652 0.00000 0.00000
|
||
|
53 17G-1 -0.35527 0.00000 0.00000 0.36235 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.13780
|
||
|
55 17G-2 0.00000 0.83540 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.33639 0.00000 0.00000
|
||
|
57 17G-3 0.81476 0.00000 0.00000 -0.12979 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.46914
|
||
|
59 17G-4 0.00000 0.18676 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00868 0.00000 0.00000 -0.01895 0.01377
|
||
|
61 2S -0.26501 0.00000 0.00000 -0.38702 -0.04918
|
||
|
62 3S 0.24668 0.00000 0.00000 7.97865 -0.85321
|
||
|
63 4S -0.21476 0.00000 0.00000 0.90087 -0.11387
|
||
|
64 5PX 0.00000 0.02472 0.01235 0.00000 0.00000
|
||
|
65 5PY -0.00538 0.00000 0.00000 0.05300 -0.01266
|
||
|
66 5PZ 0.00080 0.00000 0.00000 0.00348 0.00087
|
||
|
67 6PX 0.00000 -0.13337 -0.06948 0.00000 0.00000
|
||
|
68 6PY 0.06953 0.00000 0.00000 -0.40377 0.09175
|
||
|
69 6PZ -0.02952 0.00000 0.00000 -0.01172 -0.00681
|
||
|
70 7PX 0.00000 -0.13293 0.19606 0.00000 0.00000
|
||
|
71 7PY -0.18407 0.00000 0.00000 -2.50250 0.26584
|
||
|
72 7PZ 0.15212 0.00000 0.00000 2.73857 -0.61582
|
||
|
73 8D 0 0.02034 0.00000 0.00000 -0.03977 -0.02967
|
||
|
74 8D+1 0.00000 -0.04482 0.02724 0.00000 0.00000
|
||
|
75 8D-1 0.00060 0.00000 0.00000 0.05050 -0.05388
|
||
|
76 8D+2 -0.03189 0.00000 0.00000 -0.00001 0.01840
|
||
|
77 8D-2 0.00000 -0.00168 0.05538 0.00000 0.00000
|
||
|
78 9D 0 -0.16374 0.00000 0.00000 0.39885 0.22502
|
||
|
79 9D+1 0.00000 0.33159 -0.26116 0.00000 0.00000
|
||
|
80 9D-1 -0.03515 0.00000 0.00000 -0.91556 0.61625
|
||
|
81 9D+2 0.29141 0.00000 0.00000 -0.21407 -0.13620
|
||
|
82 9D-2 0.00000 0.07629 -0.54411 0.00000 0.00000
|
||
|
83 10F 0 0.00548 0.00000 0.00000 -0.03709 -0.02060
|
||
|
84 10F+1 0.00000 -0.03377 0.00177 0.00000 0.00000
|
||
|
85 10F-1 -0.01510 0.00000 0.00000 0.00640 -0.00375
|
||
|
86 10F+2 -0.01877 0.00000 0.00000 -0.03236 -0.00556
|
||
|
87 10F-2 0.00000 0.02659 -0.00863 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.02331 0.03305 0.00000 0.00000
|
||
|
89 10F-3 0.01280 0.00000 0.00000 0.03068 -0.00611
|
||
|
90 3 H 1S -0.00868 0.00000 0.00000 0.01895 0.01377
|
||
|
91 2S 0.26501 0.00000 0.00000 0.38702 -0.04918
|
||
|
92 3S -0.24668 0.00000 0.00000 -7.97865 -0.85321
|
||
|
93 4S 0.21476 0.00000 0.00000 -0.90087 -0.11387
|
||
|
94 5PX 0.00000 -0.02472 0.01235 0.00000 0.00000
|
||
|
95 5PY -0.00538 0.00000 0.00000 0.05300 0.01266
|
||
|
96 5PZ -0.00080 0.00000 0.00000 -0.00348 0.00087
|
||
|
97 6PX 0.00000 0.13337 -0.06948 0.00000 0.00000
|
||
|
98 6PY 0.06953 0.00000 0.00000 -0.40377 -0.09175
|
||
|
99 6PZ 0.02952 0.00000 0.00000 0.01172 -0.00681
|
||
|
100 7PX 0.00000 0.13293 0.19606 0.00000 0.00000
|
||
|
101 7PY -0.18407 0.00000 0.00000 -2.50250 -0.26584
|
||
|
102 7PZ -0.15212 0.00000 0.00000 -2.73857 -0.61582
|
||
|
103 8D 0 -0.02034 0.00000 0.00000 0.03977 -0.02967
|
||
|
104 8D+1 0.00000 0.04482 0.02724 0.00000 0.00000
|
||
|
105 8D-1 0.00060 0.00000 0.00000 0.05050 0.05388
|
||
|
106 8D+2 0.03189 0.00000 0.00000 0.00001 0.01840
|
||
|
107 8D-2 0.00000 -0.00168 -0.05538 0.00000 0.00000
|
||
|
108 9D 0 0.16374 0.00000 0.00000 -0.39885 0.22502
|
||
|
109 9D+1 0.00000 -0.33159 -0.26116 0.00000 0.00000
|
||
|
110 9D-1 -0.03515 0.00000 0.00000 -0.91556 -0.61625
|
||
|
111 9D+2 -0.29141 0.00000 0.00000 0.21407 -0.13620
|
||
|
112 9D-2 0.00000 0.07629 0.54411 0.00000 0.00000
|
||
|
113 10F 0 -0.00548 0.00000 0.00000 0.03709 -0.02060
|
||
|
114 10F+1 0.00000 0.03377 0.00177 0.00000 0.00000
|
||
|
115 10F-1 -0.01510 0.00000 0.00000 0.00640 0.00375
|
||
|
116 10F+2 0.01877 0.00000 0.00000 0.03236 -0.00556
|
||
|
117 10F-2 0.00000 0.02659 0.00863 0.00000 0.00000
|
||
|
118 10F+3 0.00000 -0.02331 0.03305 0.00000 0.00000
|
||
|
119 10F-3 0.01280 0.00000 0.00000 0.03068 0.00611
|
||
|
76 77 78 79 80
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 3.71939 3.76186 3.81330 3.84413 3.85752
|
||
|
1 1 P 1S 0.00679 0.00000 0.03958 0.00000 0.00000
|
||
|
2 2S -0.05348 0.00000 -0.03026 0.00000 0.00000
|
||
|
3 3S -0.02189 0.00000 0.46108 0.00000 0.00000
|
||
|
4 4S -4.31807 0.00000 1.86380 0.00000 0.00000
|
||
|
5 5S 12.55001 0.00000 -0.33642 0.00000 0.00000
|
||
|
6 6S 2.92183 0.00000 -0.05174 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.06479
|
||
|
8 7PY 0.00000 0.21275 0.00000 0.09172 0.00000
|
||
|
9 7PZ 0.18192 0.00000 0.15625 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.21067
|
||
|
11 8PY 0.00000 -0.15421 0.00000 0.19853 0.00000
|
||
|
12 8PZ -0.14389 0.00000 0.16052 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.36890
|
||
|
14 9PY 0.00000 -1.23357 0.00000 -1.12302 0.00000
|
||
|
15 9PZ -0.71126 0.00000 -1.34891 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.71463
|
||
|
17 10PY 0.00000 -6.68329 0.00000 4.59654 0.00000
|
||
|
18 10PZ -8.34681 0.00000 1.52125 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.17418
|
||
|
20 11PY 0.00000 -0.01373 0.00000 -0.15590 0.00000
|
||
|
21 11PZ -0.32280 0.00000 -0.13872 0.00000 0.00000
|
||
|
22 12D 0 1.39636 0.00000 -0.35621 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.31039
|
||
|
24 12D-1 0.00000 1.80649 0.00000 -1.42247 0.00000
|
||
|
25 12D+2 -0.92249 0.00000 0.06017 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 2.26188 0.00000 -1.25918 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -1.56618
|
||
|
29 13D-1 0.00000 3.40808 0.00000 -2.59675 0.00000
|
||
|
30 13D+2 -1.40746 0.00000 -0.09816 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.63624 0.00000 0.68905 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.64077
|
||
|
34 14D-1 0.00000 -0.03030 0.00000 1.28994 0.00000
|
||
|
35 14D+2 -0.03239 0.00000 -0.30442 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.63463 0.00000 0.21259 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.39337
|
||
|
39 15F-1 0.00000 -0.16747 0.00000 0.82999 0.00000
|
||
|
40 15F+2 0.72726 0.00000 -0.57573 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 -0.58353
|
||
|
43 15F-3 0.00000 0.46511 0.00000 -0.73187 0.00000
|
||
|
44 16F 0 0.14299 0.00000 0.31773 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.34996
|
||
|
46 16F-1 0.00000 -0.77974 0.00000 0.00093 0.00000
|
||
|
47 16F+2 0.84992 0.00000 0.18544 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 -0.46618
|
||
|
50 16F-3 0.00000 0.49541 0.00000 -0.24080 0.00000
|
||
|
51 17G 0 0.19310 0.00000 0.27826 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.10046
|
||
|
53 17G-1 0.00000 -0.60408 0.00000 0.36123 0.00000
|
||
|
54 17G+2 -0.59903 0.00000 0.95543 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 1.24475
|
||
|
57 17G-3 0.00000 -0.34233 0.00000 1.04324 0.00000
|
||
|
58 17G+4 -0.11199 0.00000 -0.05663 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.04870 0.03831 -0.01619 -0.00843 0.00000
|
||
|
61 2S 0.45978 -0.62078 1.02500 -0.94829 0.00000
|
||
|
62 3S -7.81194 6.84913 -0.43581 -2.75366 0.00000
|
||
|
63 4S -0.47111 0.21012 -0.15274 0.18384 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.06711
|
||
|
65 5PY -0.11378 0.05962 0.05832 -0.07615 0.00000
|
||
|
66 5PZ 0.07624 -0.11887 -0.03584 0.10907 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 -0.63829
|
||
|
68 6PY 1.02801 -0.54640 -0.50435 0.57707 0.00000
|
||
|
69 6PZ -0.63414 0.97379 0.17100 -0.84517 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 -0.86600
|
||
|
71 7PY 3.23725 -2.13520 0.28220 -0.02625 0.00000
|
||
|
72 7PZ -1.69526 2.52102 -1.02599 -0.56161 0.00000
|
||
|
73 8D 0 -0.01765 -0.04525 0.06143 0.02012 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.06749
|
||
|
75 8D-1 -0.05595 0.08981 -0.07947 0.06382 0.00000
|
||
|
76 8D+2 -0.07744 0.03761 -0.01099 0.03815 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 -0.06199
|
||
|
78 9D 0 0.23012 0.62873 -0.66359 -0.38314 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 -0.79796
|
||
|
80 9D-1 0.97075 -1.22333 0.67080 -0.23392 0.00000
|
||
|
81 9D+2 1.04710 -0.53582 -0.03367 -0.32274 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.78592
|
||
|
83 10F 0 0.03381 0.02127 -0.01330 0.01288 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
||
|
85 10F-1 0.01038 -0.02346 -0.02531 0.07194 0.00000
|
||
|
86 10F+2 0.02474 -0.00773 -0.04868 0.03856 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.03299
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00857
|
||
|
89 10F-3 -0.00087 -0.02104 0.00083 -0.01252 0.00000
|
||
|
90 3 H 1S -0.04870 -0.03831 -0.01619 0.00843 0.00000
|
||
|
91 2S 0.45978 0.62078 1.02500 0.94829 0.00000
|
||
|
92 3S -7.81194 -6.84913 -0.43581 2.75366 0.00000
|
||
|
93 4S -0.47111 -0.21012 -0.15274 -0.18384 0.00000
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.06711
|
||
|
95 5PY 0.11378 0.05962 -0.05832 -0.07615 0.00000
|
||
|
96 5PZ 0.07624 0.11887 -0.03584 -0.10907 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 -0.63829
|
||
|
98 6PY -1.02801 -0.54640 0.50435 0.57707 0.00000
|
||
|
99 6PZ -0.63414 -0.97379 0.17100 0.84517 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 -0.86600
|
||
|
101 7PY -3.23725 -2.13520 -0.28220 -0.02625 0.00000
|
||
|
102 7PZ -1.69526 -2.52102 -1.02599 0.56161 0.00000
|
||
|
103 8D 0 -0.01765 0.04525 0.06143 -0.02012 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.06749
|
||
|
105 8D-1 0.05595 0.08981 0.07947 0.06382 0.00000
|
||
|
106 8D+2 -0.07744 -0.03761 -0.01099 -0.03815 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.06199
|
||
|
108 9D 0 0.23012 -0.62873 -0.66359 0.38314 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 -0.79796
|
||
|
110 9D-1 -0.97075 -1.22333 -0.67080 -0.23392 0.00000
|
||
|
111 9D+2 1.04710 0.53582 -0.03367 0.32274 0.00000
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 -0.78592
|
||
|
113 10F 0 0.03381 -0.02127 -0.01330 -0.01288 0.00000
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00041
|
||
|
115 10F-1 -0.01038 -0.02346 0.02531 0.07194 0.00000
|
||
|
116 10F+2 0.02474 0.00773 -0.04868 -0.03856 0.00000
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 -0.03299
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00857
|
||
|
119 10F-3 0.00087 -0.02104 -0.00083 -0.01252 0.00000
|
||
|
81 82 83 84 85
|
||
|
(A2)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
||
|
Eigenvalues -- 3.96947 4.08189 4.19600 5.49959 6.09339
|
||
|
1 1 P 1S 0.00000 -0.01609 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.03678 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.27170 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -4.08270 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 8.98497 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 1.29923 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 -1.11835 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.01942 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.01125 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 -2.05112 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.16665 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.24664 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 2.51836 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.06655 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.06970 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 -1.27643 0.00000
|
||
|
17 10PY 0.00000 0.00000 -4.63739 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -4.57652 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.39833 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.15963 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.04526 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.10090 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00699 0.00000
|
||
|
24 12D-1 0.00000 0.00000 1.88141 0.00000 0.00000
|
||
|
25 12D+2 0.00000 -1.00359 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.30898 0.00000 0.00000 0.00000 -0.02447
|
||
|
27 13D 0 0.00000 -0.51525 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.13267 0.00000
|
||
|
29 13D-1 0.00000 0.00000 3.23089 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -2.64476 0.00000 0.00000 0.00000
|
||
|
31 13D-2 1.63250 0.00000 0.00000 0.00000 -0.09585
|
||
|
32 14D 0 0.00000 0.34558 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.09306 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.76680 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.82025 0.00000 0.00000 0.00000
|
||
|
36 14D-2 -0.66490 0.00000 0.00000 0.00000 0.04472
|
||
|
37 15F 0 0.00000 0.99323 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.04030 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -1.67721 0.00000 0.00000
|
||
|
40 15F+2 0.00000 1.37650 0.00000 0.00000 0.00000
|
||
|
41 15F-2 -0.93204 0.00000 0.00000 0.00000 0.11158
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -0.05772 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.10039 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.57800 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.00862 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -1.00487 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.90516 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.73572 0.00000 0.00000 0.00000 -0.02018
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.01579 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.00738 0.00000 0.00000
|
||
|
51 17G 0 0.00000 -0.81633 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.00585 0.00000
|
||
|
53 17G-1 0.00000 0.00000 1.36341 0.00000 0.00000
|
||
|
54 17G+2 0.00000 -0.61221 0.00000 0.00000 0.00000
|
||
|
55 17G-2 1.06140 0.00000 0.00000 0.00000 -0.00148
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.06730 0.00000
|
||
|
57 17G-3 0.00000 0.00000 -0.05773 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.48748 0.00000 0.00000 0.00000
|
||
|
59 17G-4 -0.59908 0.00000 0.00000 0.00000 -0.01614
|
||
|
60 2 H 1S 0.00000 -0.02801 0.04049 0.00000 0.00000
|
||
|
61 2S 0.00000 -0.68474 0.36711 0.00000 0.00000
|
||
|
62 3S 0.00000 -4.57664 4.92327 0.00000 0.00000
|
||
|
63 4S 0.00000 -0.07597 0.12637 0.00000 0.00000
|
||
|
64 5PX 0.06969 0.00000 0.00000 -0.01166 0.01843
|
||
|
65 5PY 0.00000 -0.09812 0.15050 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.14021 -0.04697 0.00000 0.00000
|
||
|
67 6PX -0.69297 0.00000 0.00000 -0.05874 0.00442
|
||
|
68 6PY 0.00000 0.56603 -1.26130 0.00000 0.00000
|
||
|
69 6PZ 0.00000 -1.23911 0.28047 0.00000 0.00000
|
||
|
70 7PX -0.83342 0.00000 0.00000 -0.00800 0.05797
|
||
|
71 7PY 0.00000 0.76318 -1.70774 0.00000 0.00000
|
||
|
72 7PZ 0.00000 -1.65540 0.86818 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.05918 0.07204 0.00000 0.00000
|
||
|
74 8D+1 0.06538 0.00000 0.00000 0.02286 0.01645
|
||
|
75 8D-1 0.00000 -0.01958 0.01732 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.04844 0.04484 0.00000 0.00000
|
||
|
77 8D-2 -0.07348 0.00000 0.00000 -0.02292 0.01745
|
||
|
78 9D 0 0.00000 -0.80105 -0.72820 0.00000 0.00000
|
||
|
79 9D+1 -0.78754 0.00000 0.00000 -0.09009 0.02629
|
||
|
80 9D-1 0.00000 0.55710 -0.54061 0.00000 0.00000
|
||
|
81 9D+2 0.00000 -0.28273 -0.65785 0.00000 0.00000
|
||
|
82 9D-2 0.82590 0.00000 0.00000 0.09179 -0.01739
|
||
|
83 10F 0 0.00000 -0.00096 0.00116 0.00000 0.00000
|
||
|
84 10F+1 -0.01553 0.00000 0.00000 0.07680 -0.12940
|
||
|
85 10F-1 0.00000 0.00634 -0.03279 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.04247 -0.01632 0.00000 0.00000
|
||
|
87 10F-2 -0.00514 0.00000 0.00000 -0.15060 -0.38722
|
||
|
88 10F+3 0.01242 0.00000 0.00000 -0.10105 0.57941
|
||
|
89 10F-3 0.00000 -0.04215 0.04451 0.00000 0.00000
|
||
|
90 3 H 1S 0.00000 -0.02801 -0.04049 0.00000 0.00000
|
||
|
91 2S 0.00000 -0.68474 -0.36711 0.00000 0.00000
|
||
|
92 3S 0.00000 -4.57664 -4.92327 0.00000 0.00000
|
||
|
93 4S 0.00000 -0.07597 -0.12637 0.00000 0.00000
|
||
|
94 5PX -0.06969 0.00000 0.00000 -0.01166 -0.01843
|
||
|
95 5PY 0.00000 0.09812 0.15050 0.00000 0.00000
|
||
|
96 5PZ 0.00000 0.14021 0.04697 0.00000 0.00000
|
||
|
97 6PX 0.69297 0.00000 0.00000 -0.05874 -0.00442
|
||
|
98 6PY 0.00000 -0.56603 -1.26130 0.00000 0.00000
|
||
|
99 6PZ 0.00000 -1.23911 -0.28047 0.00000 0.00000
|
||
|
100 7PX 0.83342 0.00000 0.00000 -0.00800 -0.05797
|
||
|
101 7PY 0.00000 -0.76318 -1.70774 0.00000 0.00000
|
||
|
102 7PZ 0.00000 -1.65540 -0.86818 0.00000 0.00000
|
||
|
103 8D 0 0.00000 0.05918 -0.07204 0.00000 0.00000
|
||
|
104 8D+1 -0.06538 0.00000 0.00000 0.02286 -0.01645
|
||
|
105 8D-1 0.00000 0.01958 0.01732 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.04844 -0.04484 0.00000 0.00000
|
||
|
107 8D-2 -0.07348 0.00000 0.00000 0.02292 0.01745
|
||
|
108 9D 0 0.00000 -0.80105 0.72820 0.00000 0.00000
|
||
|
109 9D+1 0.78754 0.00000 0.00000 -0.09009 -0.02629
|
||
|
110 9D-1 0.00000 -0.55710 -0.54061 0.00000 0.00000
|
||
|
111 9D+2 0.00000 -0.28273 0.65785 0.00000 0.00000
|
||
|
112 9D-2 0.82590 0.00000 0.00000 -0.09179 -0.01739
|
||
|
113 10F 0 0.00000 -0.00096 -0.00116 0.00000 0.00000
|
||
|
114 10F+1 0.01553 0.00000 0.00000 0.07680 0.12940
|
||
|
115 10F-1 0.00000 -0.00634 -0.03279 0.00000 0.00000
|
||
|
116 10F+2 0.00000 0.04247 0.01632 0.00000 0.00000
|
||
|
117 10F-2 -0.00514 0.00000 0.00000 0.15060 -0.38722
|
||
|
118 10F+3 -0.01242 0.00000 0.00000 -0.10105 -0.57941
|
||
|
119 10F-3 0.00000 0.04215 0.04451 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 6.09513 6.10696 6.14308 6.30156 6.31928
|
||
|
1 1 P 1S 0.00000 0.00000 0.00012 0.00038 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00367 -0.13949 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.00616 -0.06675 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.35680 -2.81443 0.00000
|
||
|
5 5S 0.00000 0.00000 0.91988 8.76549 0.00000
|
||
|
6 6S 0.00000 0.00000 0.15885 2.31133 0.00000
|
||
|
7 7PX -0.01493 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.11779 0.00000 0.00000 -0.38198
|
||
|
9 7PZ 0.00000 0.00000 0.14157 1.20940 0.00000
|
||
|
10 8PX -0.02227 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.18510 0.00000 0.00000 -0.56242
|
||
|
12 8PZ 0.00000 0.00000 0.22944 1.88812 0.00000
|
||
|
13 9PX 0.06048 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 -0.26589 0.00000 0.00000 1.19858
|
||
|
15 9PZ 0.00000 0.00000 -0.33067 -3.17883 0.00000
|
||
|
16 10PX -0.13149 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 -0.50575 0.00000 0.00000 0.32738
|
||
|
18 10PZ 0.00000 0.00000 -0.39118 -3.83804 0.00000
|
||
|
19 11PX 0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.09851 0.00000 0.00000 0.16136
|
||
|
21 11PZ 0.00000 0.00000 -0.04561 -0.72472 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.03364 0.54940 0.00000
|
||
|
23 12D+1 0.07356 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.29180 0.00000 0.00000 -0.10267
|
||
|
25 12D+2 0.00000 0.00000 -0.10550 -0.84064 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.10671 0.67560 0.00000
|
||
|
28 13D+1 0.01685 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.33205 0.00000 0.00000 -0.58067
|
||
|
30 13D+2 0.00000 0.00000 -0.18692 -1.58184 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.03750 -0.08974 0.00000
|
||
|
33 14D+1 -0.01321 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.05569 0.00000 0.00000 -0.07179
|
||
|
35 14D+2 0.00000 0.00000 0.02405 0.13045 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00112 0.12568 0.00000
|
||
|
38 15F+1 -0.08404 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.20988 0.00000 0.00000 -0.00645
|
||
|
40 15F+2 0.00000 0.00000 0.16984 0.70581 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.10827 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.09920 0.00000 0.00000 0.08350
|
||
|
44 16F 0 0.00000 0.00000 0.02928 0.25772 0.00000
|
||
|
45 16F+1 0.05419 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 -0.03829 0.00000 0.00000 0.17992
|
||
|
47 16F+2 0.00000 0.00000 0.07832 0.71979 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.01804 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.02078 0.00000 0.00000 0.01273
|
||
|
51 17G 0 0.00000 0.00000 0.06262 -0.17280 0.00000
|
||
|
52 17G+1 0.08351 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.11307 0.00000 0.00000 0.11450
|
||
|
54 17G+2 0.00000 0.00000 -0.16803 -0.36818 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 -0.05712 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 -0.03577 0.00000 0.00000 -0.15039
|
||
|
58 17G+4 0.00000 0.00000 -0.06620 0.21906 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.09223 -0.09648 -0.43147 -0.14045
|
||
|
61 2S 0.00000 -0.03806 0.04048 0.62660 0.34527
|
||
|
62 3S 0.00000 0.66814 -0.56492 -5.59559 -1.05858
|
||
|
63 4S 0.00000 0.01076 0.00364 -0.47634 -0.08902
|
||
|
64 5PX 0.01076 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.00060 -0.00902 -0.00512 0.05481
|
||
|
66 5PZ 0.00000 -0.01343 0.01501 -0.03280 -0.05589
|
||
|
67 6PX 0.01563 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 -0.14326 0.13611 0.55462 0.05135
|
||
|
69 6PZ 0.00000 0.05554 -0.07894 -0.54717 -0.03844
|
||
|
70 7PX 0.08750 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 -0.12043 0.10627 1.89518 0.45920
|
||
|
72 7PZ 0.00000 0.15349 -0.15454 -1.79723 -0.46481
|
||
|
73 8D 0 0.00000 0.02207 -0.02468 -0.02771 -0.01549
|
||
|
74 8D+1 0.00547 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 -0.00394 -0.00538 -0.00021 0.05285
|
||
|
76 8D+2 0.00000 0.03140 -0.02205 0.00291 -0.05409
|
||
|
77 8D-2 0.01226 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 -0.00541 -0.01689 -0.26640 -0.05218
|
||
|
79 9D+1 0.02905 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 -0.06580 0.06677 0.79588 0.27921
|
||
|
81 9D+2 0.00000 -0.04349 0.04858 0.41156 0.08251
|
||
|
82 9D-2 -0.03622 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.20939 0.14644 -0.25621 0.42645
|
||
|
84 10F+1 0.45043 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.19157 0.28421 0.19850 0.39282
|
||
|
86 10F+2 0.00000 -0.47911 -0.43543 0.26468 -0.04804
|
||
|
87 10F-2 0.44623 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.31809 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 -0.42928 -0.45326 -0.09704 0.39746
|
||
|
90 3 H 1S 0.00000 -0.09223 -0.09648 -0.43147 0.14045
|
||
|
91 2S 0.00000 0.03806 0.04048 0.62660 -0.34527
|
||
|
92 3S 0.00000 -0.66814 -0.56492 -5.59559 1.05858
|
||
|
93 4S 0.00000 -0.01076 0.00364 -0.47634 0.08902
|
||
|
94 5PX 0.01076 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 -0.00060 0.00902 0.00512 0.05481
|
||
|
96 5PZ 0.00000 0.01343 0.01501 -0.03280 0.05589
|
||
|
97 6PX 0.01563 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 -0.14326 -0.13611 -0.55462 0.05135
|
||
|
99 6PZ 0.00000 -0.05554 -0.07894 -0.54717 0.03844
|
||
|
100 7PX 0.08750 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00000 -0.12043 -0.10627 -1.89518 0.45920
|
||
|
102 7PZ 0.00000 -0.15349 -0.15454 -1.79723 0.46481
|
||
|
103 8D 0 0.00000 -0.02207 -0.02468 -0.02771 0.01549
|
||
|
104 8D+1 0.00547 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 -0.00394 0.00538 0.00021 0.05285
|
||
|
106 8D+2 0.00000 -0.03140 -0.02205 0.00291 0.05409
|
||
|
107 8D-2 -0.01226 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00541 -0.01689 -0.26640 0.05218
|
||
|
109 9D+1 0.02905 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00000 -0.06580 -0.06677 -0.79588 0.27921
|
||
|
111 9D+2 0.00000 0.04349 0.04858 0.41156 -0.08251
|
||
|
112 9D-2 0.03622 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00000 -0.20939 0.14644 -0.25621 -0.42645
|
||
|
114 10F+1 0.45043 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.19157 -0.28421 -0.19850 0.39282
|
||
|
116 10F+2 0.00000 0.47911 -0.43543 0.26468 0.04804
|
||
|
117 10F-2 -0.44623 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.31809 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00000 -0.42928 0.45326 0.09704 0.39746
|
||
|
91 92 93 94 95
|
||
|
(A2)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 6.40637 6.45571 6.65669 6.68565 6.80293
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00731 0.00930
|
||
|
2 2S 0.00000 0.00000 0.00000 0.01822 -0.17884
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.10956 0.09006
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.90725 0.99559
|
||
|
5 5S 0.00000 0.00000 0.00000 4.39627 -0.63570
|
||
|
6 6S 0.00000 0.00000 0.00000 0.92160 0.37376
|
||
|
7 7PX 0.00000 0.00000 -0.03412 0.00000 0.00000
|
||
|
8 7PY 0.00000 1.24619 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.60265 0.12718
|
||
|
10 8PX 0.00000 0.00000 -0.05413 0.00000 0.00000
|
||
|
11 8PY 0.00000 1.91668 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.99517 0.05430
|
||
|
13 9PX 0.00000 0.00000 0.08518 0.00000 0.00000
|
||
|
14 9PY 0.00000 -3.45403 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -1.35932 -0.76435
|
||
|
16 10PX 0.00000 0.00000 -0.03371 0.00000 0.00000
|
||
|
17 10PY 0.00000 -3.50281 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -1.80242 0.42338
|
||
|
19 11PX 0.00000 0.00000 0.01655 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.55800 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.25965 -0.20771
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.08762 -0.10432
|
||
|
23 12D+1 0.00000 0.00000 0.02991 0.00000 0.00000
|
||
|
24 12D-1 0.00000 1.39708 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.56339 -0.06728
|
||
|
26 12D-2 0.08075 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.21887 0.20433
|
||
|
28 13D+1 0.00000 0.00000 -0.21309 0.00000 0.00000
|
||
|
29 13D-1 0.00000 2.81666 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.61330 0.33815
|
||
|
31 13D-2 -0.14654 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.01128 0.16799
|
||
|
33 14D+1 0.00000 0.00000 0.07832 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.15281 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.14887 -0.24958
|
||
|
36 14D-2 0.04873 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.38352 0.09304
|
||
|
38 15F+1 0.00000 0.00000 0.10944 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.45693 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.53579 -0.11394
|
||
|
41 15F-2 -0.09859 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.07924 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.24246 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.13812 -0.19635
|
||
|
45 16F+1 0.00000 0.00000 0.19752 0.00000 0.00000
|
||
|
46 16F-1 0.00000 -0.82426 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.12581 0.08393
|
||
|
48 16F-2 0.03091 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.12142 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.25002 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.44616 -0.12000
|
||
|
52 17G+1 0.00000 0.00000 -0.34072 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.24257 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.23080 -0.15689
|
||
|
55 17G-2 0.28534 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.14867 0.00000 0.00000
|
||
|
57 17G-3 0.00000 -0.27598 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.15300 -0.09350
|
||
|
59 17G-4 0.23149 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.48065 0.00000 -0.23280 -0.08080
|
||
|
61 2S 0.00000 -0.80707 0.00000 0.19465 0.13992
|
||
|
62 3S 0.00000 5.41276 0.00000 -2.56190 -0.08392
|
||
|
63 4S 0.00000 0.32745 0.00000 -0.14135 -0.14551
|
||
|
64 5PX 0.01310 0.00000 -0.03841 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.05930 0.00000 -0.08855 0.15133
|
||
|
66 5PZ 0.00000 0.01576 0.00000 0.04829 -0.03041
|
||
|
67 6PX -0.03293 0.00000 0.04047 0.00000 0.00000
|
||
|
68 6PY 0.00000 -0.53601 0.00000 0.31472 -0.07708
|
||
|
69 6PZ 0.00000 0.52125 0.00000 -0.32615 0.02051
|
||
|
70 7PX -0.04660 0.00000 -0.02484 0.00000 0.00000
|
||
|
71 7PY 0.00000 -1.96826 0.00000 0.63528 0.18674
|
||
|
72 7PZ 0.00000 1.77144 0.00000 -0.84079 -0.09520
|
||
|
73 8D 0 0.00000 -0.01716 0.00000 0.05827 0.06884
|
||
|
74 8D+1 0.04808 0.00000 0.04784 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.02317 0.00000 -0.00918 0.11685
|
||
|
76 8D+2 0.00000 -0.05835 0.00000 -0.05896 0.07656
|
||
|
77 8D-2 0.02312 0.00000 0.08290 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.14939 0.00000 -0.05671 0.09381
|
||
|
79 9D+1 0.04671 0.00000 0.09683 0.00000 0.00000
|
||
|
80 9D-1 0.00000 -0.87352 0.00000 0.34626 0.20491
|
||
|
81 9D+2 0.00000 -0.55413 0.00000 0.00589 0.11138
|
||
|
82 9D-2 0.07799 0.00000 0.10611 0.00000 0.00000
|
||
|
83 10F 0 0.00000 -0.11072 0.00000 0.45703 0.51845
|
||
|
84 10F+1 0.69458 0.00000 0.48515 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.01846 0.00000 0.01395 0.11840
|
||
|
86 10F+2 0.00000 -0.24263 0.00000 -0.21406 0.47482
|
||
|
87 10F-2 0.10659 0.00000 -0.08289 0.00000 0.00000
|
||
|
88 10F+3 0.23248 0.00000 0.56836 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.31981 0.00000 0.43844 -0.23768
|
||
|
90 3 H 1S 0.00000 -0.48065 0.00000 -0.23280 -0.08080
|
||
|
91 2S 0.00000 0.80707 0.00000 0.19465 0.13992
|
||
|
92 3S 0.00000 -5.41276 0.00000 -2.56190 -0.08392
|
||
|
93 4S 0.00000 -0.32745 0.00000 -0.14135 -0.14551
|
||
|
94 5PX -0.01310 0.00000 -0.03841 0.00000 0.00000
|
||
|
95 5PY 0.00000 -0.05930 0.00000 0.08855 -0.15133
|
||
|
96 5PZ 0.00000 -0.01576 0.00000 0.04829 -0.03041
|
||
|
97 6PX 0.03293 0.00000 0.04047 0.00000 0.00000
|
||
|
98 6PY 0.00000 -0.53601 0.00000 -0.31472 0.07708
|
||
|
99 6PZ 0.00000 -0.52125 0.00000 -0.32615 0.02051
|
||
|
100 7PX 0.04660 0.00000 -0.02484 0.00000 0.00000
|
||
|
101 7PY 0.00000 -1.96826 0.00000 -0.63528 -0.18674
|
||
|
102 7PZ 0.00000 -1.77144 0.00000 -0.84079 -0.09520
|
||
|
103 8D 0 0.00000 0.01716 0.00000 0.05827 0.06884
|
||
|
104 8D+1 -0.04808 0.00000 0.04784 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.02317 0.00000 0.00918 -0.11685
|
||
|
106 8D+2 0.00000 0.05835 0.00000 -0.05896 0.07656
|
||
|
107 8D-2 0.02312 0.00000 -0.08290 0.00000 0.00000
|
||
|
108 9D 0 0.00000 -0.14939 0.00000 -0.05671 0.09381
|
||
|
109 9D+1 -0.04671 0.00000 0.09683 0.00000 0.00000
|
||
|
110 9D-1 0.00000 -0.87352 0.00000 -0.34626 -0.20491
|
||
|
111 9D+2 0.00000 0.55413 0.00000 0.00589 0.11138
|
||
|
112 9D-2 0.07799 0.00000 -0.10611 0.00000 0.00000
|
||
|
113 10F 0 0.00000 0.11072 0.00000 0.45703 0.51845
|
||
|
114 10F+1 -0.69458 0.00000 0.48515 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.01846 0.00000 -0.01395 -0.11840
|
||
|
116 10F+2 0.00000 0.24263 0.00000 -0.21406 0.47482
|
||
|
117 10F-2 0.10659 0.00000 0.08289 0.00000 0.00000
|
||
|
118 10F+3 -0.23248 0.00000 0.56836 0.00000 0.00000
|
||
|
119 10F-3 0.00000 0.31981 0.00000 -0.43844 0.23768
|
||
|
96 97 98 99 100
|
||
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 6.81588 7.00297 7.05739 7.15818 7.20377
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00402 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.12454 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.03877 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.86937 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 1.16810 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.45740 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.51863 0.00000 0.00000
|
||
|
8 7PY -0.16617 0.00000 0.00000 0.00000 0.55235
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.36067 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.80514 0.00000 0.00000
|
||
|
11 8PY -0.42223 0.00000 0.00000 0.00000 0.90255
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.64220 0.00000
|
||
|
13 9PX 0.00000 0.00000 1.22773 0.00000 0.00000
|
||
|
14 9PY -0.08988 0.00000 0.00000 0.00000 -1.16672
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.59222 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.08716 0.00000 0.00000
|
||
|
17 10PY 0.76498 0.00000 0.00000 0.00000 -1.21346
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.72718 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.18761 0.00000 0.00000
|
||
|
20 11PY -0.10200 0.00000 0.00000 0.00000 -0.28148
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.21964 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.23524 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.08274 0.00000 0.00000
|
||
|
24 12D-1 -0.26031 0.00000 0.00000 0.00000 0.49290
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.08834 0.00000
|
||
|
26 12D-2 0.00000 0.08054 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.71422 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.60415 0.00000 0.00000
|
||
|
29 13D-1 -0.76437 0.00000 0.00000 0.00000 0.60481
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.08661 0.00000
|
||
|
31 13D-2 0.00000 0.66636 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.15911 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.04700 0.00000 0.00000
|
||
|
34 14D-1 0.62444 0.00000 0.00000 0.00000 -0.23276
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.15901 0.00000
|
||
|
36 14D-2 0.00000 -0.05576 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.14000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.05658 0.00000 0.00000
|
||
|
39 15F-1 0.39290 0.00000 0.00000 0.00000 0.02837
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.14483 0.00000
|
||
|
41 15F-2 0.00000 -0.16995 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.11378 0.00000 0.00000
|
||
|
43 15F-3 -0.07482 0.00000 0.00000 0.00000 0.23902
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.42488 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.25440 0.00000 0.00000
|
||
|
46 16F-1 0.06933 0.00000 0.00000 0.00000 0.44479
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.24139 0.00000
|
||
|
48 16F-2 0.00000 -0.62936 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.38807 0.00000 0.00000
|
||
|
50 16F-3 0.19840 0.00000 0.00000 0.00000 0.27686
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.25720 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.01119 0.00000 0.00000
|
||
|
53 17G-1 -0.19674 0.00000 0.00000 0.00000 -0.57910
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.02817 0.00000
|
||
|
55 17G-2 0.00000 0.42063 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.45668 0.00000 0.00000
|
||
|
57 17G-3 -0.14257 0.00000 0.00000 0.00000 -0.28194
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.02419 0.00000
|
||
|
59 17G-4 0.00000 -0.20076 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.04134 0.00000 0.00000 -0.06297 0.15102
|
||
|
61 2S -0.11309 0.00000 0.00000 0.14011 -0.24955
|
||
|
62 3S -0.65386 0.00000 0.00000 -0.72539 1.38170
|
||
|
63 4S 0.14003 0.00000 0.00000 -0.09748 0.11494
|
||
|
64 5PX 0.00000 -0.35002 -0.36426 0.00000 0.00000
|
||
|
65 5PY -0.10490 0.00000 0.00000 0.27433 0.32512
|
||
|
66 5PZ 0.18982 0.00000 0.00000 0.31144 0.29705
|
||
|
67 6PX 0.00000 0.13309 0.16948 0.00000 0.00000
|
||
|
68 6PY 0.23921 0.00000 0.00000 -0.16187 -0.23358
|
||
|
69 6PZ -0.20216 0.00000 0.00000 -0.19218 -0.03448
|
||
|
70 7PX 0.00000 -0.49588 -0.49384 0.00000 0.00000
|
||
|
71 7PY 0.12930 0.00000 0.00000 0.49083 0.02020
|
||
|
72 7PZ 0.12381 0.00000 0.00000 0.18127 0.80368
|
||
|
73 8D 0 0.07831 0.00000 0.00000 0.11970 0.10849
|
||
|
74 8D+1 0.00000 -0.10545 -0.12896 0.00000 0.00000
|
||
|
75 8D-1 -0.09447 0.00000 0.00000 -0.05818 0.01969
|
||
|
76 8D+2 -0.05590 0.00000 0.00000 0.06274 0.04840
|
||
|
77 8D-2 0.00000 0.11372 0.11351 0.00000 0.00000
|
||
|
78 9D 0 0.19153 0.00000 0.00000 0.25795 0.46970
|
||
|
79 9D+1 0.00000 -0.30546 -0.31335 0.00000 0.00000
|
||
|
80 9D-1 -0.07092 0.00000 0.00000 -0.10101 -0.09202
|
||
|
81 9D+2 -0.00169 0.00000 0.00000 0.20432 0.18127
|
||
|
82 9D-2 0.00000 0.33699 0.29112 0.00000 0.00000
|
||
|
83 10F 0 0.17657 0.00000 0.00000 0.06626 0.52332
|
||
|
84 10F+1 0.00000 -0.20944 -0.31652 0.00000 0.00000
|
||
|
85 10F-1 -0.53805 0.00000 0.00000 -0.63624 -0.24595
|
||
|
86 10F+2 -0.38275 0.00000 0.00000 -0.08333 0.33249
|
||
|
87 10F-2 0.00000 0.61242 0.55273 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.37827 0.31859 0.00000 0.00000
|
||
|
89 10F-3 0.23441 0.00000 0.00000 -0.26467 -0.17578
|
||
|
90 3 H 1S 0.04134 0.00000 0.00000 -0.06297 -0.15102
|
||
|
91 2S 0.11309 0.00000 0.00000 0.14011 0.24955
|
||
|
92 3S 0.65386 0.00000 0.00000 -0.72539 -1.38170
|
||
|
93 4S -0.14003 0.00000 0.00000 -0.09748 -0.11494
|
||
|
94 5PX 0.00000 0.35002 -0.36426 0.00000 0.00000
|
||
|
95 5PY -0.10490 0.00000 0.00000 -0.27433 0.32512
|
||
|
96 5PZ -0.18982 0.00000 0.00000 0.31144 -0.29705
|
||
|
97 6PX 0.00000 -0.13309 0.16948 0.00000 0.00000
|
||
|
98 6PY 0.23921 0.00000 0.00000 0.16187 -0.23358
|
||
|
99 6PZ 0.20216 0.00000 0.00000 -0.19218 0.03448
|
||
|
100 7PX 0.00000 0.49588 -0.49384 0.00000 0.00000
|
||
|
101 7PY 0.12930 0.00000 0.00000 -0.49083 0.02020
|
||
|
102 7PZ -0.12381 0.00000 0.00000 0.18127 -0.80368
|
||
|
103 8D 0 -0.07831 0.00000 0.00000 0.11970 -0.10849
|
||
|
104 8D+1 0.00000 0.10545 -0.12896 0.00000 0.00000
|
||
|
105 8D-1 -0.09447 0.00000 0.00000 0.05818 0.01969
|
||
|
106 8D+2 0.05590 0.00000 0.00000 0.06274 -0.04840
|
||
|
107 8D-2 0.00000 0.11372 -0.11351 0.00000 0.00000
|
||
|
108 9D 0 -0.19153 0.00000 0.00000 0.25795 -0.46970
|
||
|
109 9D+1 0.00000 0.30546 -0.31335 0.00000 0.00000
|
||
|
110 9D-1 -0.07092 0.00000 0.00000 0.10101 -0.09202
|
||
|
111 9D+2 0.00169 0.00000 0.00000 0.20432 -0.18127
|
||
|
112 9D-2 0.00000 0.33699 -0.29112 0.00000 0.00000
|
||
|
113 10F 0 -0.17657 0.00000 0.00000 0.06626 -0.52332
|
||
|
114 10F+1 0.00000 0.20944 -0.31652 0.00000 0.00000
|
||
|
115 10F-1 -0.53805 0.00000 0.00000 0.63624 -0.24595
|
||
|
116 10F+2 0.38275 0.00000 0.00000 -0.08333 -0.33249
|
||
|
117 10F-2 0.00000 0.61242 -0.55273 0.00000 0.00000
|
||
|
118 10F+3 0.00000 -0.37827 0.31859 0.00000 0.00000
|
||
|
119 10F-3 0.23441 0.00000 0.00000 0.26467 -0.17578
|
||
|
101 102 103 104 105
|
||
|
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 7.91360 7.94431 8.22533 8.23193 8.23631
|
||
|
1 1 P 1S -0.01211 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.07190 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.16959 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -1.34904 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 3.29103 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.67846 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.23661
|
||
|
8 7PY 0.00000 0.34563 0.00000 0.15682 0.00000
|
||
|
9 7PZ 0.41415 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.35852
|
||
|
11 8PY 0.00000 0.56701 0.00000 0.25378 0.00000
|
||
|
12 8PZ 0.65437 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.53700
|
||
|
14 9PY 0.00000 -0.80888 0.00000 -0.30721 0.00000
|
||
|
15 9PZ -0.99176 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.17017
|
||
|
17 10PY 0.00000 -0.77361 0.00000 0.28878 0.00000
|
||
|
18 10PZ -1.27260 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.08088
|
||
|
20 11PY 0.00000 -0.23160 0.00000 0.12720 0.00000
|
||
|
21 11PZ -0.10347 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.06048 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.23519
|
||
|
24 12D-1 0.00000 0.24104 0.00000 -0.15595 0.00000
|
||
|
25 12D+2 -0.30278 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.19448 0.00000 0.00000
|
||
|
27 13D 0 0.29674 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.43592
|
||
|
29 13D-1 0.00000 0.91831 0.00000 -0.15491 0.00000
|
||
|
30 13D+2 -0.68159 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.51395 0.00000 0.00000
|
||
|
32 14D 0 -0.06925 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.11133
|
||
|
34 14D-1 0.00000 -0.29360 0.00000 -0.02330 0.00000
|
||
|
35 14D+2 0.18129 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.12545 0.00000 0.00000
|
||
|
37 15F 0 0.25777 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00244
|
||
|
39 15F-1 0.00000 -0.26252 0.00000 0.16469 0.00000
|
||
|
40 15F+2 0.42105 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.08723 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00463
|
||
|
43 15F-3 0.00000 0.08818 0.00000 -0.02916 0.00000
|
||
|
44 16F 0 0.04764 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.16698
|
||
|
46 16F-1 0.00000 -0.16184 0.00000 0.37942 0.00000
|
||
|
47 16F+2 0.23920 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.39317 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.23284
|
||
|
50 16F-3 0.00000 0.07769 0.00000 0.17499 0.00000
|
||
|
51 17G 0 -0.23325 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.02976
|
||
|
53 17G-1 0.00000 0.09023 0.00000 -0.49398 0.00000
|
||
|
54 17G+2 -0.30465 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.33231 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.31951
|
||
|
57 17G-3 0.00000 -0.18372 0.00000 -0.12324 0.00000
|
||
|
58 17G+4 0.07739 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.15882 0.00000 0.00000
|
||
|
60 2 H 1S 0.72397 -0.70429 0.00000 0.03521 0.00000
|
||
|
61 2S -1.16552 1.10904 0.00000 -0.08389 0.00000
|
||
|
62 3S -0.91761 0.28909 0.00000 -0.29217 0.00000
|
||
|
63 4S -0.43041 0.57004 0.00000 -0.07901 0.00000
|
||
|
64 5PX 0.00000 0.00000 -1.12681 0.00000 -1.11856
|
||
|
65 5PY 0.49576 -0.59302 0.00000 -0.67877 0.00000
|
||
|
66 5PZ -0.59942 0.53617 0.00000 -0.70474 0.00000
|
||
|
67 6PX 0.00000 0.00000 1.27470 0.00000 1.25505
|
||
|
68 6PY -0.23025 0.37470 0.00000 0.83621 0.00000
|
||
|
69 6PZ 0.32031 -0.34336 0.00000 0.78739 0.00000
|
||
|
70 7PX 0.00000 0.00000 -0.35001 0.00000 -0.44491
|
||
|
71 7PY 0.63322 -0.63503 0.00000 -0.08017 0.00000
|
||
|
72 7PZ -0.88790 0.52238 0.00000 -0.26994 0.00000
|
||
|
73 8D 0 0.06895 -0.04293 0.00000 0.33978 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.24626 0.00000 0.20610
|
||
|
75 8D-1 -0.22566 0.20670 0.00000 0.20259 0.00000
|
||
|
76 8D+2 -0.09300 0.18097 0.00000 -0.22146 0.00000
|
||
|
77 8D-2 0.00000 0.00000 -0.07355 0.00000 -0.19025
|
||
|
78 9D 0 -0.11492 0.04495 0.00000 0.09834 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.06189 0.00000 0.06313
|
||
|
80 9D-1 0.36238 -0.25120 0.00000 -0.04398 0.00000
|
||
|
81 9D+2 0.11976 -0.18872 0.00000 0.28975 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.17528 0.00000 -0.06189
|
||
|
83 10F 0 0.05776 0.01762 0.00000 0.21200 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.06872 0.00000 0.09850
|
||
|
85 10F-1 0.03734 0.02983 0.00000 -0.15062 0.00000
|
||
|
86 10F+2 0.00435 -0.00369 0.00000 0.15377 0.00000
|
||
|
87 10F-2 0.00000 0.00000 -0.23231 0.00000 -0.17483
|
||
|
88 10F+3 0.00000 0.00000 -0.13113 0.00000 -0.12899
|
||
|
89 10F-3 0.00176 -0.00004 0.00000 -0.09539 0.00000
|
||
|
90 3 H 1S 0.72397 0.70429 0.00000 -0.03521 0.00000
|
||
|
91 2S -1.16552 -1.10904 0.00000 0.08389 0.00000
|
||
|
92 3S -0.91761 -0.28909 0.00000 0.29217 0.00000
|
||
|
93 4S -0.43041 -0.57004 0.00000 0.07901 0.00000
|
||
|
94 5PX 0.00000 0.00000 1.12681 0.00000 -1.11856
|
||
|
95 5PY -0.49576 -0.59302 0.00000 -0.67877 0.00000
|
||
|
96 5PZ -0.59942 -0.53617 0.00000 0.70474 0.00000
|
||
|
97 6PX 0.00000 0.00000 -1.27470 0.00000 1.25505
|
||
|
98 6PY 0.23025 0.37470 0.00000 0.83621 0.00000
|
||
|
99 6PZ 0.32031 0.34336 0.00000 -0.78739 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.35001 0.00000 -0.44491
|
||
|
101 7PY -0.63322 -0.63503 0.00000 -0.08017 0.00000
|
||
|
102 7PZ -0.88790 -0.52238 0.00000 0.26994 0.00000
|
||
|
103 8D 0 0.06895 0.04293 0.00000 -0.33978 0.00000
|
||
|
104 8D+1 0.00000 0.00000 -0.24626 0.00000 0.20610
|
||
|
105 8D-1 0.22566 0.20670 0.00000 0.20259 0.00000
|
||
|
106 8D+2 -0.09300 -0.18097 0.00000 0.22146 0.00000
|
||
|
107 8D-2 0.00000 0.00000 -0.07355 0.00000 0.19025
|
||
|
108 9D 0 -0.11492 -0.04495 0.00000 -0.09834 0.00000
|
||
|
109 9D+1 0.00000 0.00000 -0.06189 0.00000 0.06313
|
||
|
110 9D-1 -0.36238 -0.25120 0.00000 -0.04398 0.00000
|
||
|
111 9D+2 0.11976 0.18872 0.00000 -0.28975 0.00000
|
||
|
112 9D-2 0.00000 0.00000 -0.17528 0.00000 0.06189
|
||
|
113 10F 0 0.05776 -0.01762 0.00000 -0.21200 0.00000
|
||
|
114 10F+1 0.00000 0.00000 -0.06872 0.00000 0.09850
|
||
|
115 10F-1 -0.03734 0.02983 0.00000 -0.15062 0.00000
|
||
|
116 10F+2 0.00435 0.00369 0.00000 -0.15377 0.00000
|
||
|
117 10F-2 0.00000 0.00000 -0.23231 0.00000 0.17483
|
||
|
118 10F+3 0.00000 0.00000 0.13113 0.00000 -0.12899
|
||
|
119 10F-3 -0.00176 -0.00004 0.00000 -0.09539 0.00000
|
||
|
106 107 108 109 110
|
||
|
(A1)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 8.26457 8.29526 8.38622 8.39021 8.49852
|
||
|
1 1 P 1S -0.00197 0.00000 -0.00683 0.00000 0.00000
|
||
|
2 2S -0.02222 0.00000 -0.09939 0.00000 0.00000
|
||
|
3 3S -0.02245 0.00000 -0.09479 0.00000 0.00000
|
||
|
4 4S 0.21438 0.00000 -0.29696 0.00000 0.00000
|
||
|
5 5S -0.51454 0.00000 0.92335 0.00000 0.00000
|
||
|
6 6S -0.65207 0.00000 0.29146 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 -0.03445 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.19386
|
||
|
9 7PZ 0.08986 0.00000 -0.01256 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.04949 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.29322
|
||
|
12 8PZ 0.14121 0.00000 -0.04468 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.09069 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.49350
|
||
|
15 9PZ -0.25476 0.00000 -0.06072 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 -0.02211 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.66969
|
||
|
18 10PZ 0.76038 0.00000 -0.54580 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.01176 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.20063
|
||
|
21 11PZ 0.21102 0.00000 -0.13008 0.00000 0.00000
|
||
|
22 12D 0 -0.42626 0.00000 0.25814 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.10845 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.56922
|
||
|
25 12D+2 0.07615 0.00000 0.06963 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.06315 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.11172 0.00000 -0.30621 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.00059 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.22807
|
||
|
30 13D+2 0.19780 0.00000 -0.31412 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.09025 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.03508 0.00000 0.13267 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.01642 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.05462
|
||
|
35 14D+2 -0.04199 0.00000 0.03897 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.03093 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.21244 0.00000 0.15801 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.22693 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.52671
|
||
|
40 15F+2 -0.13820 0.00000 0.07524 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.03869 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -0.15295 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.15231
|
||
|
44 16F 0 -0.16355 0.00000 0.23613 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.03037 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.19859
|
||
|
47 16F+2 -0.05247 0.00000 0.17952 0.00000 0.00000
|
||
|
48 16F-2 0.00000 -0.02981 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.03262 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.15253
|
||
|
51 17G 0 -0.02386 0.00000 -0.25345 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.14454 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.39648
|
||
|
54 17G+2 0.01249 0.00000 -0.03936 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.02783 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.08913 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.19342
|
||
|
58 17G+4 -0.10556 0.00000 0.01359 0.00000 0.00000
|
||
|
59 17G-4 0.00000 -0.09588 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.02655 0.00000 0.04752 0.00000 -0.05923
|
||
|
61 2S 0.04335 0.00000 -0.11721 0.00000 0.13497
|
||
|
62 3S 0.53525 0.00000 -0.49748 0.00000 0.67237
|
||
|
63 4S 0.17515 0.00000 -0.09650 0.00000 0.14812
|
||
|
64 5PX 0.00000 0.14953 0.00000 0.04639 0.00000
|
||
|
65 5PY -0.42631 0.00000 0.62189 0.00000 0.38726
|
||
|
66 5PZ -0.36201 0.00000 0.59306 0.00000 0.42073
|
||
|
67 6PX 0.00000 -0.16799 0.00000 -0.06432 0.00000
|
||
|
68 6PY 0.42717 0.00000 -0.63417 0.00000 -0.54677
|
||
|
69 6PZ 0.42453 0.00000 -0.76918 0.00000 -0.53161
|
||
|
70 7PX 0.00000 0.01873 0.00000 0.03461 0.00000
|
||
|
71 7PY -0.43411 0.00000 0.46979 0.00000 -0.14853
|
||
|
72 7PZ -0.13246 0.00000 0.08417 0.00000 0.14494
|
||
|
73 8D 0 -0.13598 0.00000 -0.53597 0.00000 0.37551
|
||
|
74 8D+1 0.00000 0.56605 0.00000 0.68202 0.00000
|
||
|
75 8D-1 -0.34229 0.00000 -0.23428 0.00000 0.47556
|
||
|
76 8D+2 0.67892 0.00000 0.17230 0.00000 -0.49244
|
||
|
77 8D-2 0.00000 0.66353 0.00000 0.56906 0.00000
|
||
|
78 9D 0 0.13953 0.00000 0.16451 0.00000 -0.51950
|
||
|
79 9D+1 0.00000 -0.34007 0.00000 -0.45952 0.00000
|
||
|
80 9D-1 0.16628 0.00000 0.28870 0.00000 -0.31275
|
||
|
81 9D+2 -0.36561 0.00000 -0.18211 0.00000 0.18002
|
||
|
82 9D-2 0.00000 -0.34226 0.00000 -0.35022 0.00000
|
||
|
83 10F 0 0.09258 0.00000 0.04073 0.00000 -0.23533
|
||
|
84 10F+1 0.00000 -0.06678 0.00000 -0.12112 0.00000
|
||
|
85 10F-1 -0.06928 0.00000 0.18077 0.00000 0.10380
|
||
|
86 10F+2 -0.02134 0.00000 0.02437 0.00000 -0.08809
|
||
|
87 10F-2 0.00000 0.01770 0.00000 0.04638 0.00000
|
||
|
88 10F+3 0.00000 -0.04084 0.00000 -0.07014 0.00000
|
||
|
89 10F-3 -0.01175 0.00000 0.13579 0.00000 -0.01797
|
||
|
90 3 H 1S -0.02655 0.00000 0.04752 0.00000 0.05923
|
||
|
91 2S 0.04335 0.00000 -0.11721 0.00000 -0.13497
|
||
|
92 3S 0.53525 0.00000 -0.49748 0.00000 -0.67237
|
||
|
93 4S 0.17515 0.00000 -0.09650 0.00000 -0.14812
|
||
|
94 5PX 0.00000 -0.14953 0.00000 0.04639 0.00000
|
||
|
95 5PY 0.42631 0.00000 -0.62189 0.00000 0.38726
|
||
|
96 5PZ -0.36201 0.00000 0.59306 0.00000 -0.42073
|
||
|
97 6PX 0.00000 0.16799 0.00000 -0.06432 0.00000
|
||
|
98 6PY -0.42717 0.00000 0.63417 0.00000 -0.54677
|
||
|
99 6PZ 0.42453 0.00000 -0.76918 0.00000 0.53161
|
||
|
100 7PX 0.00000 -0.01873 0.00000 0.03461 0.00000
|
||
|
101 7PY 0.43411 0.00000 -0.46979 0.00000 -0.14853
|
||
|
102 7PZ -0.13246 0.00000 0.08417 0.00000 -0.14494
|
||
|
103 8D 0 -0.13598 0.00000 -0.53597 0.00000 -0.37551
|
||
|
104 8D+1 0.00000 -0.56605 0.00000 0.68202 0.00000
|
||
|
105 8D-1 0.34229 0.00000 0.23428 0.00000 0.47556
|
||
|
106 8D+2 0.67892 0.00000 0.17230 0.00000 0.49244
|
||
|
107 8D-2 0.00000 0.66353 0.00000 -0.56906 0.00000
|
||
|
108 9D 0 0.13953 0.00000 0.16451 0.00000 0.51950
|
||
|
109 9D+1 0.00000 0.34007 0.00000 -0.45952 0.00000
|
||
|
110 9D-1 -0.16628 0.00000 -0.28870 0.00000 -0.31275
|
||
|
111 9D+2 -0.36561 0.00000 -0.18211 0.00000 -0.18002
|
||
|
112 9D-2 0.00000 -0.34226 0.00000 0.35022 0.00000
|
||
|
113 10F 0 0.09258 0.00000 0.04073 0.00000 0.23533
|
||
|
114 10F+1 0.00000 0.06678 0.00000 -0.12112 0.00000
|
||
|
115 10F-1 0.06928 0.00000 -0.18077 0.00000 0.10380
|
||
|
116 10F+2 -0.02134 0.00000 0.02437 0.00000 0.08809
|
||
|
117 10F-2 0.00000 0.01770 0.00000 -0.04638 0.00000
|
||
|
118 10F+3 0.00000 0.04084 0.00000 -0.07014 0.00000
|
||
|
119 10F-3 0.01175 0.00000 -0.13579 0.00000 -0.01797
|
||
|
111 112 113 114 115
|
||
|
(A2)--V (B1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 8.85012 8.90688 8.91242 8.99829 9.34657
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.01660 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.19754 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.22595 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.81335 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 2.12388 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.17864 0.00000
|
||
|
7 7PX 0.00000 0.26347 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.04774 0.00000 0.17956
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.00265 0.00000
|
||
|
10 8PX 0.00000 0.36926 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.05675 0.00000 0.13436
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.02523 0.00000
|
||
|
13 9PX 0.00000 -0.55701 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.14166 0.00000 -1.35461
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.18678 0.00000
|
||
|
16 10PX 0.00000 -0.79838 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 -0.52784 0.00000 -2.87474
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.10278 0.00000
|
||
|
19 11PX 0.00000 0.00831 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.01536 0.00000 -0.29795
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.02429 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.45664 0.00000
|
||
|
23 12D+1 0.00000 0.28149 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.03584 0.00000 1.02135
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.44959 0.00000
|
||
|
26 12D-2 0.29155 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -1.17318 0.00000
|
||
|
28 13D+1 0.00000 0.90025 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.18961 0.00000 1.21697
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -1.14133 0.00000
|
||
|
31 13D-2 0.87481 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.26302 0.00000
|
||
|
33 14D+1 0.00000 -0.15239 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.04211 0.00000 0.32002
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.16023 0.00000
|
||
|
36 14D-2 -0.14424 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.83080 0.00000
|
||
|
38 15F+1 0.00000 -0.30645 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.39367 0.00000 -0.14491
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.50596 0.00000
|
||
|
41 15F-2 -0.58664 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.34810 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.18242 0.00000 0.10606
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.44046 0.00000
|
||
|
45 16F+1 0.00000 -0.19105 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.35278 0.00000 -0.14215
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.35245 0.00000
|
||
|
48 16F-2 -0.38987 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.26510 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.11085 0.00000 0.06534
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.32718 0.00000
|
||
|
52 17G+1 0.00000 0.07330 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.35851 0.00000 -0.09610
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.00394 0.00000
|
||
|
55 17G-2 0.32092 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 -0.39938 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 -0.06590 0.00000 0.10350
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.19202 0.00000
|
||
|
59 17G-4 -0.19729 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.07156 0.13711 0.29133
|
||
|
61 2S 0.00000 0.00000 -0.19385 -0.32480 -1.13604
|
||
|
62 3S 0.00000 0.00000 0.09436 -0.92360 4.08179
|
||
|
63 4S 0.00000 0.00000 0.02602 -0.04074 0.36624
|
||
|
64 5PX 0.26568 -0.31341 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 -0.11283 0.29139 0.20063
|
||
|
66 5PZ 0.00000 0.00000 -0.03102 0.46900 -0.25643
|
||
|
67 6PX -0.34236 0.39105 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.18487 -0.23925 -0.10516
|
||
|
69 6PZ 0.00000 0.00000 -0.03420 -0.74942 0.25834
|
||
|
70 7PX -0.65571 0.65657 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.00000 0.37762 -0.25985 -1.69599
|
||
|
72 7PZ 0.00000 0.00000 0.51259 -0.91671 1.56038
|
||
|
73 8D 0 0.00000 0.00000 -0.76726 0.71620 -0.11880
|
||
|
74 8D+1 0.67072 -0.55939 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.24051 -0.04173 0.75638
|
||
|
76 8D+2 0.00000 0.00000 -0.46382 0.42358 0.58341
|
||
|
77 8D-2 -0.60889 0.69753 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.84559 -1.05306 0.24550
|
||
|
79 9D+1 -0.77719 0.70440 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 -0.12778 0.29772 -1.08893
|
||
|
81 9D+2 0.00000 0.00000 0.50672 -0.57660 -0.70348
|
||
|
82 9D-2 0.73097 -0.83812 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.19693 -0.16939 -0.05008
|
||
|
84 10F+1 -0.12839 0.12850 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 -0.19472 0.37992 -0.20022
|
||
|
86 10F+2 0.00000 0.00000 0.07328 -0.05159 -0.17093
|
||
|
87 10F-2 0.29790 -0.28753 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.16224 -0.22112 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 -0.12555 0.17155 0.10863
|
||
|
90 3 H 1S 0.00000 0.00000 -0.07156 0.13711 -0.29133
|
||
|
91 2S 0.00000 0.00000 0.19385 -0.32480 1.13604
|
||
|
92 3S 0.00000 0.00000 -0.09436 -0.92360 -4.08179
|
||
|
93 4S 0.00000 0.00000 -0.02602 -0.04074 -0.36624
|
||
|
94 5PX -0.26568 -0.31341 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 -0.11283 -0.29139 0.20063
|
||
|
96 5PZ 0.00000 0.00000 0.03102 0.46900 0.25643
|
||
|
97 6PX 0.34236 0.39105 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 0.00000 0.18487 0.23925 -0.10516
|
||
|
99 6PZ 0.00000 0.00000 0.03420 -0.74942 -0.25834
|
||
|
100 7PX 0.65571 0.65657 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00000 0.00000 0.37762 0.25985 -1.69599
|
||
|
102 7PZ 0.00000 0.00000 -0.51259 -0.91671 -1.56038
|
||
|
103 8D 0 0.00000 0.00000 0.76726 0.71620 0.11880
|
||
|
104 8D+1 -0.67072 -0.55939 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.24051 0.04173 0.75638
|
||
|
106 8D+2 0.00000 0.00000 0.46382 0.42358 -0.58341
|
||
|
107 8D-2 -0.60889 -0.69753 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 -0.84559 -1.05306 -0.24550
|
||
|
109 9D+1 0.77719 0.70440 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00000 0.00000 -0.12778 -0.29772 -1.08893
|
||
|
111 9D+2 0.00000 0.00000 -0.50672 -0.57660 0.70348
|
||
|
112 9D-2 0.73097 0.83812 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00000 0.00000 -0.19693 -0.16939 0.05008
|
||
|
114 10F+1 0.12839 0.12850 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00000 -0.19472 -0.37992 -0.20022
|
||
|
116 10F+2 0.00000 0.00000 -0.07328 -0.05159 0.17093
|
||
|
117 10F-2 0.29790 0.28753 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.16224 -0.22112 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00000 0.00000 -0.12555 -0.17155 0.10863
|
||
|
116 117 118 119
|
||
|
(A1)--V (A1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 9.35590 9.82912 10.63694 14.86722
|
||
|
1 1 P 1S 0.01649 -0.10633 0.00000 0.54228
|
||
|
2 2S -0.02616 -1.02644 0.00000 4.00959
|
||
|
3 3S 0.24640 -1.43549 0.00000 6.45392
|
||
|
4 4S -0.52202 -6.28322 0.00000 4.91485
|
||
|
5 5S 4.92653 14.60901 0.00000 -0.82374
|
||
|
6 6S 1.79218 2.04515 0.00000 0.99374
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 1.52171 0.00000
|
||
|
9 7PZ 0.10563 1.19292 0.00000 0.69838
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 2.01137 0.00000
|
||
|
12 8PZ 0.03965 1.60516 0.00000 0.87372
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -4.21014 0.00000
|
||
|
15 9PZ -1.05197 -2.97309 0.00000 -2.45046
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 -6.72294 0.00000
|
||
|
18 10PZ -2.90692 -7.06574 0.00000 0.00881
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.37573 0.00000
|
||
|
21 11PZ -0.36509 -0.32417 0.00000 -0.23573
|
||
|
22 12D 0 0.40771 0.82507 0.00000 -0.12317
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 2.27542 0.00000
|
||
|
25 12D+2 -0.51058 -1.25741 0.00000 0.08010
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.39057 1.48941 0.00000 0.26649
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 5.44395 0.00000
|
||
|
30 13D+2 -0.49009 -2.44994 0.00000 -0.80872
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.05122 -0.18673 0.00000 0.09814
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.42748 0.00000
|
||
|
35 14D+2 -0.16135 0.28943 0.00000 -0.11116
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.04329 0.29398 0.00000 0.07922
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -1.27525 0.00000
|
||
|
40 15F+2 0.19401 1.51981 0.00000 -0.07063
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.58850 0.00000
|
||
|
44 16F 0 -0.00305 0.26323 0.00000 0.22855
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -1.25318 0.00000
|
||
|
47 16F+2 0.06657 1.03370 0.00000 0.72615
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.57356 0.00000
|
||
|
51 17G 0 0.14601 -0.42451 0.00000 -0.19906
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.23823 0.00000
|
||
|
54 17G+2 0.17133 -0.80422 0.00000 -0.23977
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 -0.66323 0.00000
|
||
|
58 17G+4 -0.06730 0.20735 0.00000 0.07254
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.25756 0.82172 -0.90151 0.30959
|
||
|
61 2S 1.05441 -1.33967 1.43855 -0.45009
|
||
|
62 3S -3.89658 -7.27453 7.41880 -1.01171
|
||
|
63 4S -0.44478 -0.30787 0.30517 -0.21055
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.24103 -0.80612 0.84837 -0.29674
|
||
|
66 5PZ 0.19985 0.70832 -0.79803 0.33103
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.17104 1.81006 -2.12290 0.75675
|
||
|
69 6PZ -0.09577 -1.70552 1.95404 -0.81739
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 1.65728 2.30266 -2.23559 0.39498
|
||
|
72 7PZ -1.42344 -1.96586 2.26009 -0.50352
|
||
|
73 8D 0 0.20779 -0.09043 -0.04816 0.01252
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.85297 0.04737 0.02745 -0.04871
|
||
|
76 8D+2 -0.41762 -0.07679 -0.04207 0.00188
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.22556 -0.13845 0.37767 -0.24178
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 1.06466 0.96728 -1.37697 0.77429
|
||
|
81 9D+2 0.58488 0.64175 -0.67480 0.29985
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.05184 0.08566 -0.06524 0.06804
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.10628 0.11902 -0.24190 0.23073
|
||
|
86 10F+2 0.20225 0.17792 -0.28634 0.22508
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 -0.09037 -0.11094 0.10359 -0.07507
|
||
|
90 3 H 1S -0.25756 0.82172 0.90151 0.30959
|
||
|
91 2S 1.05441 -1.33967 -1.43855 -0.45009
|
||
|
92 3S -3.89658 -7.27453 -7.41880 -1.01171
|
||
|
93 4S -0.44478 -0.30787 -0.30517 -0.21055
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.24103 0.80612 0.84837 0.29674
|
||
|
96 5PZ 0.19985 0.70832 0.79803 0.33103
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY -0.17104 -1.81006 -2.12290 -0.75675
|
||
|
99 6PZ -0.09577 -1.70552 -1.95404 -0.81739
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY -1.65728 -2.30266 -2.23559 -0.39498
|
||
|
102 7PZ -1.42344 -1.96586 -2.26009 -0.50352
|
||
|
103 8D 0 0.20779 -0.09043 0.04816 0.01252
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.85297 -0.04737 0.02745 0.04871
|
||
|
106 8D+2 -0.41762 -0.07679 0.04207 0.00188
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 -0.22556 -0.13845 -0.37767 -0.24178
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 -1.06466 -0.96728 -1.37697 -0.77429
|
||
|
111 9D+2 0.58488 0.64175 0.67480 0.29985
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.05184 0.08566 0.06524 0.06804
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 -0.10628 -0.11902 -0.24190 -0.23073
|
||
|
116 10F+2 0.20225 0.17792 0.28634 0.22508
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.09037 0.11094 0.10359 0.07507
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.07998
|
||
|
2 2S -0.14904 0.26184
|
||
|
3 3S 0.17371 -0.32391 0.44964
|
||
|
4 4S 0.00650 -0.01655 0.07457 0.06098
|
||
|
5 5S 0.04594 -0.08985 0.23650 0.14459 0.35302
|
||
|
6 6S 0.01888 -0.03810 0.10647 0.06928 0.16972
|
||
|
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 -0.00311 0.00732 -0.01786 -0.01641 -0.02914
|
||
|
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 0.00011 -0.00014 0.00027 -0.00058 0.00016
|
||
|
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 0.00464 -0.00910 0.02595 0.01843 0.04709
|
||
|
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 0.00788 -0.01636 0.04843 0.03458 0.08655
|
||
|
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 0.00530 -0.01063 0.02961 0.01990 0.04961
|
||
|
22 12D 0 -0.00015 0.00037 -0.00140 -0.00118 -0.00295
|
||
|
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 0.00041 -0.00092 0.00305 0.00234 0.00583
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00009 0.00014 -0.00027 -0.00022 -0.00065
|
||
|
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 -0.00029 0.00063 -0.00134 -0.00048 -0.00100
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00015 -0.00028 0.00030 -0.00009 -0.00027
|
||
|
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 -0.00011 0.00021 -0.00043 -0.00009 -0.00010
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00005 -0.00010 0.00018 0.00005 0.00010
|
||
|
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 0.00029 -0.00051 0.00108 0.00048 0.00115
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00005 -0.00013 0.00032 0.00016 0.00037
|
||
|
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 0.00018 -0.00046 0.00119 0.00066 0.00154
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.00005 0.00012 -0.00032 -0.00018 -0.00043
|
||
|
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 -0.00008 0.00020 -0.00054 -0.00032 -0.00076
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00003 -0.00007 0.00018 0.00010 0.00024
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00113 -0.00223 0.00594 0.00336 0.00779
|
||
|
61 2S 0.00303 -0.00582 0.01543 0.00867 0.02010
|
||
|
62 3S 0.00267 -0.00515 0.01525 0.00882 0.01955
|
||
|
63 4S -0.00067 0.00151 -0.00476 -0.00381 -0.00986
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.00007 0.00016 -0.00043 -0.00024 -0.00058
|
||
|
66 5PZ 0.00010 -0.00023 0.00060 0.00036 0.00087
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00033 0.00055 -0.00154 -0.00092 -0.00215
|
||
|
69 6PZ 0.00043 -0.00074 0.00215 0.00138 0.00329
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.00022 0.00044 -0.00174 -0.00128 -0.00291
|
||
|
72 7PZ 0.00048 -0.00094 0.00313 0.00220 0.00525
|
||
|
73 8D 0 0.00001 -0.00003 0.00007 0.00005 0.00012
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.00002 0.00004 -0.00014 -0.00010 -0.00023
|
||
|
76 8D+2 -0.00001 0.00002 -0.00006 -0.00004 -0.00009
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00005 -0.00006 0.00025 0.00019 0.00047
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00014 0.00017 -0.00057 -0.00039 -0.00093
|
||
|
81 9D+2 -0.00005 0.00006 -0.00019 -0.00012 -0.00027
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 -0.00002 0.00000 -0.00003 -0.00007
|
||
|
86 10F+2 0.00000 -0.00002 -0.00001 -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 0.00000 0.00001 0.00002
|
||
|
90 3 H 1S 0.00113 -0.00223 0.00594 0.00336 0.00779
|
||
|
91 2S 0.00303 -0.00582 0.01543 0.00867 0.02010
|
||
|
92 3S 0.00267 -0.00515 0.01525 0.00882 0.01955
|
||
|
93 4S -0.00067 0.00151 -0.00476 -0.00381 -0.00986
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00007 -0.00016 0.00043 0.00024 0.00058
|
||
|
96 5PZ 0.00010 -0.00023 0.00060 0.00036 0.00087
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00033 -0.00055 0.00154 0.00092 0.00215
|
||
|
99 6PZ 0.00043 -0.00074 0.00215 0.00138 0.00329
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00022 -0.00044 0.00174 0.00128 0.00291
|
||
|
102 7PZ 0.00048 -0.00094 0.00313 0.00220 0.00525
|
||
|
103 8D 0 0.00001 -0.00003 0.00007 0.00005 0.00012
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00002 -0.00004 0.00014 0.00010 0.00023
|
||
|
106 8D+2 -0.00001 0.00002 -0.00006 -0.00004 -0.00009
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00005 -0.00006 0.00025 0.00019 0.00047
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00014 -0.00017 0.00057 0.00039 0.00093
|
||
|
111 9D+2 -0.00005 0.00006 -0.00019 -0.00012 -0.00027
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00002 0.00000 0.00003 0.00007
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100 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
101 7PY 0.00323 0.00538 0.00204 0.00000 0.00004
|
||
|
102 7PZ 0.00342 0.00568 0.00214 0.00000 0.00004
|
||
|
103 8D 0 0.00005 0.00008 0.00003 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00018 0.00031 0.00012 0.00000 0.00000
|
||
|
106 8D+2 -0.00010 -0.00017 -0.00006 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00013 0.00022 0.00008 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00053 0.00087 0.00031 0.00000 0.00001
|
||
|
111 9D+2 -0.00021 -0.00034 -0.00012 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 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
||
|
116 10F+2 0.00000 0.00001 0.00001 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 0.00001 0.00002 0.00001 0.00000 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 5PZ 0.00001
|
||
|
97 6PX 0.00000 0.00006
|
||
|
98 6PY 0.00003 0.00000 0.00015
|
||
|
99 6PZ 0.00003 0.00000 0.00013 0.00015
|
||
|
100 7PX 0.00000 0.00010 0.00000 0.00000 0.00017
|
||
|
101 7PY 0.00004 0.00000 0.00022 0.00020 0.00000
|
||
|
102 7PZ 0.00006 0.00000 0.00020 0.00026 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
||
|
106 8D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
109 9D+1 0.00000 0.00002 0.00000 0.00000 0.00003
|
||
|
110 9D-1 0.00001 0.00000 0.00004 0.00004 0.00000
|
||
|
111 9D+2 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
||
|
112 9D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
||
|
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
|
||
|
101 102 103 104 105
|
||
|
101 7PY 0.00033
|
||
|
102 7PZ 0.00032 0.00046
|
||
|
103 8D 0 0.00000 0.00001 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00002 0.00002 0.00000 0.00000 0.00000
|
||
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00001 0.00003 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00005 0.00006 0.00000 0.00000 0.00000
|
||
|
111 9D+2 -0.00002 -0.00001 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
|
||
|
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 0.00000
|
||
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
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
|
||
|
116 117 118 119
|
||
|
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
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.07998
|
||
|
2 2S -0.14904 0.26184
|
||
|
3 3S 0.17371 -0.32391 0.44964
|
||
|
4 4S 0.00650 -0.01655 0.07457 0.06098
|
||
|
5 5S 0.04594 -0.08985 0.23650 0.14459 0.35302
|
||
|
6 6S 0.01888 -0.03810 0.10647 0.06928 0.16972
|
||
|
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 -0.00311 0.00732 -0.01786 -0.01641 -0.02914
|
||
|
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 0.00011 -0.00014 0.00027 -0.00058 0.00016
|
||
|
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 0.00464 -0.00910 0.02595 0.01843 0.04709
|
||
|
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 0.00788 -0.01636 0.04843 0.03458 0.08655
|
||
|
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 0.00530 -0.01063 0.02961 0.01990 0.04961
|
||
|
22 12D 0 -0.00015 0.00037 -0.00140 -0.00118 -0.00295
|
||
|
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 0.00041 -0.00092 0.00305 0.00234 0.00583
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00009 0.00014 -0.00027 -0.00022 -0.00065
|
||
|
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 -0.00029 0.00063 -0.00134 -0.00048 -0.00100
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00015 -0.00028 0.00030 -0.00009 -0.00027
|
||
|
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 -0.00011 0.00021 -0.00043 -0.00009 -0.00010
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00005 -0.00010 0.00018 0.00005 0.00010
|
||
|
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 0.00029 -0.00051 0.00108 0.00048 0.00115
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00005 -0.00013 0.00032 0.00016 0.00037
|
||
|
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 0.00018 -0.00046 0.00119 0.00066 0.00154
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.00005 0.00012 -0.00032 -0.00018 -0.00043
|
||
|
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 -0.00008 0.00020 -0.00054 -0.00032 -0.00076
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00003 -0.00007 0.00018 0.00010 0.00024
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00113 -0.00223 0.00594 0.00336 0.00779
|
||
|
61 2S 0.00303 -0.00582 0.01543 0.00867 0.02010
|
||
|
62 3S 0.00267 -0.00515 0.01525 0.00882 0.01955
|
||
|
63 4S -0.00067 0.00151 -0.00476 -0.00381 -0.00986
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.00007 0.00016 -0.00043 -0.00024 -0.00058
|
||
|
66 5PZ 0.00010 -0.00023 0.00060 0.00036 0.00087
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00033 0.00055 -0.00154 -0.00092 -0.00215
|
||
|
69 6PZ 0.00043 -0.00074 0.00215 0.00138 0.00329
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.00022 0.00044 -0.00174 -0.00128 -0.00291
|
||
|
72 7PZ 0.00048 -0.00094 0.00313 0.00220 0.00525
|
||
|
73 8D 0 0.00001 -0.00003 0.00007 0.00005 0.00012
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.00002 0.00004 -0.00014 -0.00010 -0.00023
|
||
|
76 8D+2 -0.00001 0.00002 -0.00006 -0.00004 -0.00009
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00005 -0.00006 0.00025 0.00019 0.00047
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00014 0.00017 -0.00057 -0.00039 -0.00093
|
||
|
81 9D+2 -0.00005 0.00006 -0.00019 -0.00012 -0.00027
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 -0.00002 0.00000 -0.00003 -0.00007
|
||
|
86 10F+2 0.00000 -0.00002 -0.00001 -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 0.00000 0.00001 0.00002
|
||
|
90 3 H 1S 0.00113 -0.00223 0.00594 0.00336 0.00779
|
||
|
91 2S 0.00303 -0.00582 0.01543 0.00867 0.02010
|
||
|
92 3S 0.00267 -0.00515 0.01525 0.00882 0.01955
|
||
|
93 4S -0.00067 0.00151 -0.00476 -0.00381 -0.00986
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00007 -0.00016 0.00043 0.00024 0.00058
|
||
|
96 5PZ 0.00010 -0.00023 0.00060 0.00036 0.00087
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00033 -0.00055 0.00154 0.00092 0.00215
|
||
|
99 6PZ 0.00043 -0.00074 0.00215 0.00138 0.00329
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00022 -0.00044 0.00174 0.00128 0.00291
|
||
|
102 7PZ 0.00048 -0.00094 0.00313 0.00220 0.00525
|
||
|
103 8D 0 0.00001 -0.00003 0.00007 0.00005 0.00012
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00002 -0.00004 0.00014 0.00010 0.00023
|
||
|
106 8D+2 -0.00001 0.00002 -0.00006 -0.00004 -0.00009
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00005 -0.00006 0.00025 0.00019 0.00047
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00014 -0.00017 0.00057 0.00039 0.00093
|
||
|
111 9D+2 -0.00005 0.00006 -0.00019 -0.00012 -0.00027
|
||
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 10F 0 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00002 0.00000 0.00003 0.00007
|
||
|
116 10F+2 0.00000 -0.00002 -0.00001 -0.00003 -0.00007
|
||
|
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 -0.00001 0.00000 -0.00001 -0.00002
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.10696
|
||
|
7 7PX 0.00000 1.04633
|
||
|
8 7PY 0.00000 0.00000 1.07628
|
||
|
9 7PZ -0.04509 0.00000 0.00000 1.08517
|
||
|
10 8PX 0.00000 0.13658 0.00000 0.00000 0.01783
|
||
|
11 8PY 0.00000 0.00000 0.13800 0.00000 0.00000
|
||
|
12 8PZ -0.00155 0.00000 0.00000 0.13741 0.00000
|
||
|
13 9PX 0.00000 0.02047 0.00000 0.00000 0.00267
|
||
|
14 9PY 0.00000 0.00000 -0.01692 0.00000 0.00000
|
||
|
15 9PZ 0.06063 0.00000 0.00000 -0.02937 0.00000
|
||
|
16 10PX 0.00000 -0.00150 0.00000 0.00000 -0.00020
|
||
|
17 10PY 0.00000 0.00000 -0.05062 0.00000 0.00000
|
||
|
18 10PZ 0.09370 0.00000 0.00000 -0.07394 0.00000
|
||
|
19 11PX 0.00000 0.00066 0.00000 0.00000 0.00009
|
||
|
20 11PY 0.00000 0.00000 -0.01139 0.00000 0.00000
|
||
|
21 11PZ 0.04627 0.00000 0.00000 -0.03098 0.00000
|
||
|
22 12D 0 -0.00390 0.00000 0.00000 0.00352 0.00000
|
||
|
23 12D+1 0.00000 -0.00013 0.00000 0.00000 -0.00002
|
||
|
24 12D-1 0.00000 0.00000 0.00742 0.00000 0.00000
|
||
|
25 12D+2 0.00643 0.00000 0.00000 -0.00532 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00256 0.00000 0.00000 0.00419 0.00000
|
||
|
28 13D+1 0.00000 0.00110 0.00000 0.00000 0.00014
|
||
|
29 13D-1 0.00000 0.00000 0.01094 0.00000 0.00000
|
||
|
30 13D+2 0.00349 0.00000 0.00000 -0.00449 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00168 0.00000 0.00000 0.00026 0.00000
|
||
|
33 14D+1 0.00000 -0.00143 0.00000 0.00000 -0.00019
|
||
|
34 14D-1 0.00000 0.00000 0.00536 0.00000 0.00000
|
||
|
35 14D+2 0.00250 0.00000 0.00000 -0.00328 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.00040 0.00000 0.00000 0.00047 0.00000
|
||
|
38 15F+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.00096 0.00000 0.00000
|
||
|
40 15F+2 -0.00049 0.00000 0.00000 0.00143 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00010 0.00000 0.00000 0.00001
|
||
|
43 15F-3 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
44 16F 0 -0.00029 0.00000 0.00000 0.00021 0.00000
|
||
|
45 16F+1 0.00000 -0.00023 0.00000 0.00000 -0.00003
|
||
|
46 16F-1 0.00000 0.00000 -0.00166 0.00000 0.00000
|
||
|
47 16F+2 -0.00056 0.00000 0.00000 0.00135 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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
|
||
|
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 0.00000
|
||
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
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
|
||
|
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
|
||
|
116 117 118 119
|
||
|
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
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.15996
|
||
|
2 2S -0.06794 0.52367
|
||
|
3 3S -0.10115 0.59399 0.89928
|
||
|
4 4S 0.00141 -0.01697 -0.10975 0.12196
|
||
|
5 5S 0.00569 -0.05706 -0.23559 0.25952 0.70603
|
||
|
6 6S 0.00121 -0.01310 -0.06059 0.08709 0.29422
|
||
|
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
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00018 0.00119
|
||
|
61 2S 0.00000 -0.00007 -0.00051 0.00183 0.00843
|
||
|
62 3S 0.00006 -0.00062 -0.00319 0.00479 0.01621
|
||
|
63 4S -0.00002 0.00027 0.00142 -0.00271 -0.01058
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00002 0.00006
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00003 0.00009
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 -0.00002 -0.00011 0.00024 0.00066
|
||
|
69 6PZ 0.00000 -0.00002 -0.00014 0.00035 0.00098
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00001 -0.00009 -0.00058 0.00084 0.00207
|
||
|
72 7PZ 0.00002 -0.00019 -0.00101 0.00141 0.00364
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 -0.00002 0.00002 0.00004
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 -0.00002 -0.00014 0.00017 0.00028
|
||
|
81 9D+2 0.00000 0.00000 -0.00002 0.00003 0.00004
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00018 0.00119
|
||
|
91 2S 0.00000 -0.00007 -0.00051 0.00183 0.00843
|
||
|
92 3S 0.00006 -0.00062 -0.00319 0.00479 0.01621
|
||
|
93 4S -0.00002 0.00027 0.00142 -0.00271 -0.01058
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00002 0.00006
|
||
|
96 5PZ 0.00000 0.00000 0.00000 0.00003 0.00009
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 -0.00002 -0.00011 0.00024 0.00066
|
||
|
99 6PZ 0.00000 -0.00002 -0.00014 0.00035 0.00098
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00001 -0.00009 -0.00058 0.00084 0.00207
|
||
|
102 7PZ 0.00002 -0.00019 -0.00101 0.00141 0.00364
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 -0.00002 0.00002 0.00004
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00000 -0.00002 -0.00014 0.00017 0.00028
|
||
|
111 9D+2 0.00000 0.00000 -0.00002 0.00003 0.00004
|
||
|
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
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.21392
|
||
|
7 7PX 0.00000 2.14821
|
||
|
8 7PY 0.00000 0.00000 2.15256
|
||
|
9 7PZ 0.00000 0.00000 0.00000 2.17034
|
||
|
10 8PX 0.00000 -0.08001 0.00000 0.00000 0.03576
|
||
|
11 8PY 0.00000 0.00000 -0.08015 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.07980 0.00000
|
||
|
13 9PX 0.00000 -0.00911 0.00000 0.00000 0.00145
|
||
|
14 9PY 0.00000 0.00000 -0.00960 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.01666 0.00000
|
||
|
16 10PX 0.00000 -0.01332 0.00000 0.00000 -0.00205
|
||
|
17 10PY 0.00000 0.00000 -0.01078 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.01574 0.00000
|
||
|
19 11PX 0.00000 -0.00235 0.00000 0.00000 -0.00039
|
||
|
20 11PY 0.00000 0.00000 -0.00078 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.00213 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
|
||
|
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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 -0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S -0.00467 0.00000 -0.00028 -0.00023 0.00000
|
||
|
62 3S -0.02158 0.00000 -0.00178 -0.00148 0.00000
|
||
|
63 4S -0.02349 0.00000 -0.00045 -0.00036 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00009 0.00000 -0.00002 -0.00004 0.00000
|
||
|
69 6PZ 0.00015 0.00000 -0.00004 -0.00001 0.00000
|
||
|
70 7PX 0.00000 -0.00006 0.00000 0.00000 -0.00001
|
||
|
71 7PY -0.00032 0.00000 -0.00006 -0.00011 0.00000
|
||
|
72 7PZ 0.00082 0.00000 -0.00021 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00002 0.00000 -0.00002 -0.00001 0.00000
|
||
|
81 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S -0.00067 0.00000 0.00000 0.00000 0.00000
|
||
|
91 2S -0.00467 0.00000 -0.00028 -0.00023 0.00000
|
||
|
92 3S -0.02158 0.00000 -0.00178 -0.00148 0.00000
|
||
|
93 4S -0.02349 0.00000 -0.00045 -0.00036 0.00000
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY -0.00009 0.00000 -0.00002 -0.00004 0.00000
|
||
|
99 6PZ 0.00015 0.00000 -0.00004 -0.00001 0.00000
|
||
|
100 7PX 0.00000 -0.00006 0.00000 0.00000 -0.00001
|
||
|
101 7PY -0.00032 0.00000 -0.00006 -0.00011 0.00000
|
||
|
102 7PZ 0.00082 0.00000 -0.00021 0.00000 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
110 9D-1 0.00002 0.00000 -0.00002 -0.00001 0.00000
|
||
|
111 9D+2 -0.00001 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
|
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107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
81 82 83 84 85
|
||
|
81 9D+2 0.00001
|
||
|
82 9D-2 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 2S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
92 3S 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4S 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
86 87 88 89 90
|
||
|
86 10F+2 0.00000
|
||
|
87 10F-2 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00944
|
||
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.01784
|
||
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.01613
|
||
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
91 92 93 94 95
|
||
|
91 2S 0.06650
|
||
|
92 3S 0.08897 0.18876
|
||
|
93 4S 0.02054 0.06197 0.03228
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
96 97 98 99 100
|
||
|
96 5PZ 0.00001
|
||
|
97 6PX 0.00000 0.00006
|
||
|
98 6PY 0.00000 0.00000 0.00030
|
||
|
99 6PZ 0.00005 0.00000 0.00000 0.00031
|
||
|
100 7PX 0.00000 0.00007 0.00000 0.00000 0.00017
|
||
|
101 7PY 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
102 7PZ 0.00004 0.00000 0.00000 0.00038 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
101 102 103 104 105
|
||
|
101 7PY 0.00065
|
||
|
102 7PZ 0.00000 0.00092
|
||
|
103 8D 0 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
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
|
||
|
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 0.00000
|
||
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
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
|
||
|
111 112 113 114 115
|
||
|
111 9D+2 0.00001
|
||
|
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
|
||
|
116 117 118 119
|
||
|
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
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 1.99932 0.99966 0.99966 0.00000
|
||
|
2 2S 0.96109 0.48054 0.48054 0.00000
|
||
|
3 3S 0.97755 0.48877 0.48877 0.00000
|
||
|
4 4S 0.35772 0.17886 0.17886 0.00000
|
||
|
5 5S 1.01906 0.50953 0.50953 0.00000
|
||
|
6 6S 0.42311 0.21155 0.21155 0.00000
|
||
|
7 7PX 2.04328 1.03092 1.01236 0.01855
|
||
|
8 7PY 2.04554 1.02277 1.02277 0.00000
|
||
|
9 7PZ 2.05150 1.02575 1.02575 0.00000
|
||
|
10 8PX -0.04527 -0.02514 -0.02013 -0.00501
|
||
|
11 8PY -0.04729 -0.02364 -0.02364 0.00000
|
||
|
12 8PZ -0.04801 -0.02401 -0.02401 0.00000
|
||
|
13 9PX 0.24917 0.24122 0.00795 0.23328
|
||
|
14 9PY 0.27859 0.13930 0.13930 0.00000
|
||
|
15 9PZ 0.35487 0.17744 0.17744 0.00000
|
||
|
16 10PX 0.49955 0.49980 -0.00025 0.50005
|
||
|
17 10PY 0.44315 0.22158 0.22158 0.00000
|
||
|
18 10PZ 0.64519 0.32259 0.32259 0.00000
|
||
|
19 11PX 0.23769 0.23765 0.00004 0.23761
|
||
|
20 11PY 0.09576 0.04788 0.04788 0.00000
|
||
|
21 11PZ 0.24434 0.12217 0.12217 0.00000
|
||
|
22 12D 0 0.00353 0.00176 0.00176 0.00000
|
||
|
23 12D+1 0.00041 0.00041 0.00000 0.00041
|
||
|
24 12D-1 0.03110 0.01555 0.01555 0.00000
|
||
|
25 12D+2 0.00832 0.00416 0.00416 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00270 0.00135 0.00135 0.00000
|
||
|
28 13D+1 0.00013 0.00013 0.00000 0.00013
|
||
|
29 13D-1 0.03997 0.01998 0.01998 0.00000
|
||
|
30 13D+2 0.00804 0.00402 0.00402 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00090 0.00045 0.00045 0.00000
|
||
|
33 14D+1 0.00006 0.00005 0.00000 0.00005
|
||
|
34 14D-1 0.01304 0.00652 0.00652 0.00000
|
||
|
35 14D+2 0.00245 0.00122 0.00122 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00025 0.00013 0.00013 0.00000
|
||
|
38 15F+1 0.00001 0.00001 0.00000 0.00001
|
||
|
39 15F-1 0.00088 0.00044 0.00044 0.00000
|
||
|
40 15F+2 0.00234 0.00117 0.00117 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.00002 -0.00002 0.00000 -0.00002
|
||
|
43 15F-3 0.00019 0.00010 0.00010 0.00000
|
||
|
44 16F 0 0.00015 0.00008 0.00008 0.00000
|
||
|
45 16F+1 0.00001 0.00001 0.00000 0.00001
|
||
|
46 16F-1 0.00152 0.00076 0.00076 0.00000
|
||
|
47 16F+2 0.00159 0.00080 0.00080 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00036 0.00018 0.00018 0.00000
|
||
|
51 17G 0 0.00013 0.00007 0.00007 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00001 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00034 0.00017 0.00017 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00016 0.00008 0.00008 0.00000
|
||
|
58 17G+4 0.00003 0.00001 0.00001 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.06053 0.03026 0.03026 0.00000
|
||
|
61 2S 0.28179 0.14090 0.14090 0.00000
|
||
|
62 3S 0.53647 0.26824 0.26824 0.00000
|
||
|
63 4S 0.13035 0.06517 0.06517 0.00000
|
||
|
64 5PX 0.00010 0.00010 0.00000 0.00010
|
||
|
65 5PY 0.00039 0.00019 0.00019 0.00000
|
||
|
66 5PZ 0.00044 0.00022 0.00022 0.00000
|
||
|
67 6PX 0.00132 0.00132 0.00000 0.00132
|
||
|
68 6PY 0.00426 0.00213 0.00213 0.00000
|
||
|
69 6PZ 0.00464 0.00232 0.00232 0.00000
|
||
|
70 7PX 0.00543 0.00542 0.00001 0.00541
|
||
|
71 7PY 0.00738 0.00369 0.00369 0.00000
|
||
|
72 7PZ 0.01237 0.00618 0.00618 0.00000
|
||
|
73 8D 0 0.00003 0.00001 0.00001 0.00000
|
||
|
74 8D+1 0.00001 0.00001 0.00000 0.00001
|
||
|
75 8D-1 0.00008 0.00004 0.00004 0.00000
|
||
|
76 8D+2 0.00003 0.00001 0.00001 0.00000
|
||
|
77 8D-2 0.00001 0.00001 0.00000 0.00001
|
||
|
78 9D 0 0.00047 0.00024 0.00024 0.00000
|
||
|
79 9D+1 0.00030 0.00029 0.00000 0.00029
|
||
|
80 9D-1 0.00064 0.00032 0.00032 0.00000
|
||
|
81 9D+2 0.00036 0.00018 0.00018 0.00000
|
||
|
82 9D-2 0.00030 0.00030 0.00000 0.00030
|
||
|
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 0.00001 0.00001 0.00001 0.00000
|
||
|
86 10F+2 0.00001 0.00001 0.00001 0.00000
|
||
|
87 10F-2 0.00001 0.00001 0.00000 0.00001
|
||
|
88 10F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00001 0.00001 0.00001 0.00000
|
||
|
90 3 H 1S 0.06053 0.03026 0.03026 0.00000
|
||
|
91 2S 0.28179 0.14090 0.14090 0.00000
|
||
|
92 3S 0.53647 0.26824 0.26824 0.00000
|
||
|
93 4S 0.13035 0.06517 0.06517 0.00000
|
||
|
94 5PX 0.00010 0.00010 0.00000 0.00010
|
||
|
95 5PY 0.00039 0.00019 0.00019 0.00000
|
||
|
96 5PZ 0.00044 0.00022 0.00022 0.00000
|
||
|
97 6PX 0.00132 0.00132 0.00000 0.00132
|
||
|
98 6PY 0.00426 0.00213 0.00213 0.00000
|
||
|
99 6PZ 0.00464 0.00232 0.00232 0.00000
|
||
|
100 7PX 0.00543 0.00542 0.00001 0.00541
|
||
|
101 7PY 0.00738 0.00369 0.00369 0.00000
|
||
|
102 7PZ 0.01237 0.00618 0.00618 0.00000
|
||
|
103 8D 0 0.00003 0.00001 0.00001 0.00000
|
||
|
104 8D+1 0.00001 0.00001 0.00000 0.00001
|
||
|
105 8D-1 0.00008 0.00004 0.00004 0.00000
|
||
|
106 8D+2 0.00003 0.00001 0.00001 0.00000
|
||
|
107 8D-2 0.00001 0.00001 0.00000 0.00001
|
||
|
108 9D 0 0.00047 0.00024 0.00024 0.00000
|
||
|
109 9D+1 0.00030 0.00029 0.00000 0.00029
|
||
|
110 9D-1 0.00064 0.00032 0.00032 0.00000
|
||
|
111 9D+2 0.00036 0.00018 0.00018 0.00000
|
||
|
112 9D-2 0.00030 0.00030 0.00000 0.00030
|
||
|
113 10F 0 0.00001 0.00000 0.00000 0.00000
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00001 0.00001 0.00001 0.00000
|
||
|
116 10F+2 0.00001 0.00001 0.00001 0.00000
|
||
|
117 10F-2 0.00001 0.00001 0.00000 0.00001
|
||
|
118 10F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00001 0.00001 0.00001 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 P 14.190445 0.357020 0.357020
|
||
|
2 H 0.357020 0.718478 -0.027740
|
||
|
3 H 0.357020 -0.027740 0.718478
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 P 0.971042 0.007016 0.007016
|
||
|
2 H 0.007016 0.000416 0.000030
|
||
|
3 H 0.007016 0.000030 0.000416
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 P 0.095515 0.985075
|
||
|
2 H -0.047758 0.007462
|
||
|
3 H -0.047758 0.007462
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 P 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 47.2701
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.6306 Tot= 0.6306
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -15.2694 YY= -14.1096 ZZ= -15.7601
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.2230 YY= 0.9368 ZZ= -0.7137
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2173 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.4303 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.0962 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -23.5574 YYYY= -30.7822 ZZZZ= -34.5958 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -9.2858 XXZZ= -9.8866 YYZZ= -10.0460
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.138424588818D+01 E-N=-8.372607772450D+02 KE= 3.418539816621D+02
|
||
|
Symmetry A1 KE= 2.794180513901D+02
|
||
|
Symmetry A2 KE= 3.314345648944D-22
|
||
|
Symmetry B1 KE= 3.084453791373D+01
|
||
|
Symmetry B2 KE= 3.159139235829D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -79.959238 106.215384
|
||
|
2 (A1)--O -7.501925 15.864705
|
||
|
3 (B2)--O -5.406059 14.773636
|
||
|
4 (A1)--O -5.392382 14.787634
|
||
|
5 (B1)--O -5.391597 14.769776
|
||
|
6 (A1)--O -0.850962 1.503614
|
||
|
7 (B2)--O -0.526617 1.022060
|
||
|
8 (A1)--O -0.435963 1.337688
|
||
|
9 (B1)--O -0.365300 1.304987
|
||
|
10 (A1)--V 0.119822 0.504903
|
||
|
11 (B2)--V 0.132300 0.562105
|
||
|
12 (B2)--V 0.226151 0.457697
|
||
|
13 (A1)--V 0.233665 0.478512
|
||
|
14 (B1)--V 0.263810 0.690428
|
||
|
15 (A1)--V 0.288111 0.807661
|
||
|
16 (A1)--V 0.324271 0.623923
|
||
|
17 (A2)--V 0.328404 0.623277
|
||
|
18 (B1)--V 0.330532 0.625847
|
||
|
19 (B2)--V 0.369668 0.960592
|
||
|
20 (A1)--V 0.416288 1.140580
|
||
|
21 (A1)--V 0.559941 0.979651
|
||
|
22 (B2)--V 0.606849 0.888735
|
||
|
23 (A2)--V 0.758495 0.892942
|
||
|
24 (B2)--V 0.799062 1.066892
|
||
|
25 (B1)--V 0.803915 0.971800
|
||
|
26 (A1)--V 0.820255 1.025096
|
||
|
27 (B2)--V 0.870753 1.243418
|
||
|
28 (A1)--V 0.922222 1.388723
|
||
|
29 (B1)--V 1.017278 1.194108
|
||
|
30 (A1)--V 1.067559 1.828528
|
||
|
31 (A2)--V 1.074101 1.846371
|
||
|
32 (B1)--V 1.074669 1.849985
|
||
|
33 (B2)--V 1.125684 1.585986
|
||
|
34 (A1)--V 1.151349 1.737563
|
||
|
35 (B1)--V 1.184873 1.899246
|
||
|
36 (B2)--V 1.230984 1.655891
|
||
|
37 (A1)--V 1.253365 2.311419
|
||
|
38 (A2)--V 1.268854 1.423585
|
||
|
39 (A1)--V 1.276688 2.397589
|
||
|
40 (B1)--V 1.310380 3.114898
|
||
|
41 (B2)--V 1.352938 3.033179
|
||
|
42 (A1)--V 1.375485 2.647316
|
||
|
43 (A1)--V 1.650105 2.198319
|
||
|
44 (B2)--V 1.669390 2.304464
|
||
|
45 (B2)--V 1.764512 2.341665
|
||
|
46 (A1)--V 2.051573 4.618022
|
||
|
47 (A2)--V 2.161309 2.370440
|
||
|
48 (A1)--V 2.173411 2.548660
|
||
|
49 (B2)--V 2.258951 2.637170
|
||
|
50 (B1)--V 2.290312 2.534065
|
||
|
51 (A2)--V 2.332753 2.835187
|
||
|
52 (B1)--V 2.384374 2.886856
|
||
|
53 (B2)--V 2.437457 2.735347
|
||
|
54 (A1)--V 2.455085 3.109610
|
||
|
55 (A1)--V 2.650643 3.197048
|
||
|
56 (B2)--V 2.674915 3.203813
|
||
|
57 (A2)--V 2.782578 3.092716
|
||
|
58 (A1)--V 2.783046 3.160169
|
||
|
59 (B1)--V 2.808447 3.152692
|
||
|
60 (B2)--V 2.862929 3.405093
|
||
|
61 (A1)--V 2.872995 4.291029
|
||
|
62 (B1)--V 2.873143 3.797806
|
||
|
63 (A2)--V 2.877413 4.541038
|
||
|
64 (B1)--V 2.885217 4.466507
|
||
|
65 (A1)--V 2.977505 4.398837
|
||
|
66 (A1)--V 3.012352 3.762565
|
||
|
67 (B1)--V 3.034535 3.722511
|
||
|
68 (A2)--V 3.044045 3.592977
|
||
|
69 (B2)--V 3.065064 3.750584
|
||
|
70 (A1)--V 3.103538 3.790583
|
||
|
71 (B2)--V 3.103720 3.906826
|
||
|
72 (A2)--V 3.133448 3.688825
|
||
|
73 (B1)--V 3.188152 3.624683
|
||
|
74 (B2)--V 3.194327 3.938524
|
||
|
75 (A1)--V 3.281627 3.886818
|
||
|
76 (A1)--V 3.719393 5.338757
|
||
|
77 (B2)--V 3.761859 5.605359
|
||
|
78 (A1)--V 3.813304 4.698724
|
||
|
79 (B2)--V 3.844133 4.797830
|
||
|
80 (B1)--V 3.857520 4.547352
|
||
|
81 (A2)--V 3.969472 4.586419
|
||
|
82 (A1)--V 4.081889 5.258282
|
||
|
83 (B2)--V 4.195998 5.139861
|
||
|
84 (B1)--V 5.499592 8.713778
|
||
|
85 (A2)--V 6.093386 6.340492
|
||
|
86 (B1)--V 6.095134 6.338069
|
||
|
87 (B2)--V 6.106960 6.380912
|
||
|
88 (A1)--V 6.143077 6.432341
|
||
|
89 (A1)--V 6.301559 8.331790
|
||
|
90 (B2)--V 6.319280 6.771178
|
||
|
91 (A2)--V 6.406373 6.706520
|
||
|
92 (B2)--V 6.455714 8.449270
|
||
|
93 (B1)--V 6.656692 6.989748
|
||
|
94 (A1)--V 6.685650 7.570750
|
||
|
95 (A1)--V 6.802925 7.580682
|
||
|
96 (B2)--V 6.815878 7.653489
|
||
|
97 (A2)--V 7.002969 7.509787
|
||
|
98 (B1)--V 7.057388 7.739881
|
||
|
99 (A1)--V 7.158183 7.985643
|
||
|
100 (B2)--V 7.203771 8.067415
|
||
|
101 (A1)--V 7.913599 9.392406
|
||
|
102 (B2)--V 7.944315 9.391087
|
||
|
103 (A2)--V 8.225335 9.029507
|
||
|
104 (B2)--V 8.231933 8.982874
|
||
|
105 (B1)--V 8.236312 9.061562
|
||
|
106 (A1)--V 8.264575 8.846648
|
||
|
107 (A2)--V 8.295260 8.794293
|
||
|
108 (A1)--V 8.386220 9.076269
|
||
|
109 (B1)--V 8.390210 8.879730
|
||
|
110 (B2)--V 8.498524 9.079163
|
||
|
111 (A2)--V 8.850122 9.366857
|
||
|
112 (B1)--V 8.906882 9.450619
|
||
|
113 (B2)--V 8.912417 9.430622
|
||
|
114 (A1)--V 8.998293 9.638068
|
||
|
115 (B2)--V 9.346566 10.097828
|
||
|
116 (A1)--V 9.355897 10.131954
|
||
|
117 (A1)--V 9.829119 12.710858
|
||
|
118 (B2)--V 10.636939 12.919014
|
||
|
119 (A1)--V 14.867216 23.938141
|
||
|
Total kinetic energy from orbitals= 3.431589682333D+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
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 2.520624 -1.260012 -1.260612
|
||
|
2 Atom 0.006083 -0.001535 -0.004548
|
||
|
3 Atom 0.006083 -0.001535 -0.004548
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.026691
|
||
|
3 Atom 0.000000 0.000000 0.026691
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.2606 -272.524 -97.243 -90.904 0.0000 0.0000 1.0000
|
||
|
1 P(31) Bbb -1.2600 -272.394 -97.197 -90.861 0.0000 1.0000 0.0000
|
||
|
Bcc 2.5206 544.918 194.440 181.765 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0298 -15.887 -5.669 -5.299 0.0000 0.6869 0.7268
|
||
|
2 H(1) Bbb 0.0061 3.246 1.158 1.083 1.0000 0.0000 0.0000
|
||
|
Bcc 0.0237 12.641 4.511 4.217 0.0000 0.7268 -0.6869
|
||
|
|
||
|
Baa -0.0298 -15.887 -5.669 -5.299 0.0000 -0.6869 0.7268
|
||
|
3 H(1) Bbb 0.0061 3.246 1.158 1.083 1.0000 0.0000 0.0000
|
||
|
Bcc 0.0237 12.641 4.511 4.217 0.0000 0.7268 0.6869
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sat Mar 30 16:45:33 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H2P1(2)\LOOS\30-Mar-2019\
|
||
|
0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.42692
|
||
|
167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64L
|
||
|
-G09RevD.01\State=2-B1\HF=-341.8855048\MP2=-342.0395445\MP3=-342.06083
|
||
|
65\PUHF=-341.8855048\PMP2-0=-342.0395445\MP4SDQ=-342.0630532\CCSD=-342
|
||
|
.0631222\CCSD(T)=-342.0696896\RMSD=5.402e-09\PG=C02V [C2(P1),SGV(H2)]\
|
||
|
\@
|
||
|
|
||
|
|
||
|
WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE
|
||
|
TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY
|
||
|
YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS,
|
||
|
MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE
|
||
|
MEN STILL STRUT AND POSE ON THE STAGE OF LIFE.
|
||
|
THEY MAKE LOVE AT THE RISK OF DESTRUCTION,
|
||
|
INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY
|
||
|
WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND
|
||
|
AGES.
|
||
|
|
||
|
-- VOLTAIRE
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 3.9 seconds.
|
||
|
File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sat Mar 30 16:45:33 2019.
|